November 2015 - Allocations-admins - mailman3.cels.anl.gov

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Aithal, Shashikant M. 20 Nov '15

20 Nov '15

I think he should also submit a list of anticipated runs to be made along with the approximate time for each of those runs to justify the 100K request. It is not clear from the request how he plans to use the 100K between now and Dec 31st (first quarter) and the second quarter. His proposal also says that "...the high-level ab initio methods scale only up to 16 processors. Therefore these calculations do require a longer execution time." which means he will be running a lot of single-node jobs for a long time - which won't be good for the queue. Since he will be using only 384 core-hours/day (16x24) he would have to submit some 150 such day-long node jobs to use up 50K (half the request) between now and Dec 31st (40 days or so). He can do that if he has about 4 nodes reserved for himself till the end of Dec. ________________________________________ From: allocations-admins-bounces(a)lcrc.anl.gov [allocations-admins-bounces(a)lcrc.anl.gov] on behalf of John Blaas [wilshire(a)mcs.anl.gov] Sent: Friday, November 20, 2015 3:44 PM To: LCRC Allocations Admins Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request >From Paul. John, A lot more Gaussian 09 calculations of oxidation and reduction potentials as well as transition states for decomposition and polymerization of redoxshuttles were required than we originally anticipated. Paul On Fri, Nov 20, 2015 at 1:51 PM, John Blaas <wilshire(a)mcs.anl.gov> wrote: > What you don't call this a justification? > >>A specific reason has been given: >>ran out of time > > I'll ping Paul. > > - JB > > On Fri, Nov 20, 2015 at 1:39 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: >> I do not see any justification for the additional time. >> >> Ray >> >> >> >> >> >> On 11/19/15, 11:14 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf >> of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on >> behalf of accounts(a)lcrc.anl.gov> wrote: >> >>>Hello, >>> >>>A change in allocation has been requested: >>> >>> Requester: redfern (Paul Redfern) >>> Project: Redoxshuttles >>> Title: Redox Shuttles and Additives for Lithium-Ion Batteries >>> Description: Over the past year we have calculated solvation free >>>energies of molecular LiO2 and Li2O2 in various solvents were calculated >>>using various explicit and implicit solvent models, as well as ab initio >>>molecular dynamics (AIMD) methods. Best estimates for the solvation >>>energies from these calculations along with calculated lattice energies >>>of Li2O2 and LiO2 were used to determine the solubility of bulk LiO2 and >>>Li2O2. The solubility of LiO2 was found to be about 17 orders higher than >>>that of Li2O2. The effect of finite crystal size of LiO2 and Li2O2 on the >>>solubility was also considered and was found to increase the solubility, >>>although LiO2 is still much more soluble. The difference in solubilities >>>between LiO2 and Li2O2 will likely affect the growth mechanism and >>>resulting morphologies of the products formed during battery discharge, >>>affecting the performance of the battery cell. We also examined >>>production of a lithium superoxide discharge product on the cathod >>> e in a Li-O2 battery. DFT was used to obtain values of material >>>properties not available experimentally such as LiO2 solubility in DME >>>and elastic properties of the particles. The mesoscale model predicts >>>that coarsening, in which large particles grow and small ones disappear, >>>has a substantial effect on the size distribution of the LiO2 particles >>>during the discharge process. The size evolution during discharge is the >>>result of an interplay between this coarsening process as well as growth. >>>The growth through continued deposition of LiO2 has the effect of causing >>>large particles to grow faster and delays the dissolution of small >>>particles. The predicted size evolution is consistent with experimental >>>results for a previously reported cathode material based on activated >>>carbon during discharge and when it is at rest. The model, even without >>>complex microstructure, can capture size and number of LiO2 particles, >>>but not the shape, e.g. toroid formation. Best estimates for the L >>> iO2 solvation energy from these calculations along with a calculated >>>lattice energy of LiO2 were used to determine the solubility of bulk >>>LiO2. The best estimate for the solubility of LiO2 is about 1 mM, >>>although this has very large uncertainties because small differences in >>>the calculated solvation energy leads to large differences in the >>>solubility due to the exponential. For example, a difference of 2 >>>kcal/mol in solvation energy translates to more than 2 orders of >>>magnitude difference in solubility. The solvation energies are difficult >>>to calculate even to 2 kcal/mol in accuracy. This value from density >>>functional calculations is used initially in the model and subsequently a >>>value for solubility is derived from fits to reproduce experimental data. >>> The solubility from these fits is similar to that predicted from the DFT >>>calculations. >>> >>>We intend to evaluate at least 200 electrolytes for Lithium-O2 batteries. >>>The most important challenge in Lithium-Air battery research is finding >>>stable non-aqueous electrolytes which permit reversible cycling of the >>>cell. A solvent should have a high dielectric constant in order to >>>dissolve Li+, low viscosity for fast Li+ transport, high stability, low >>>vapor pressure, high oxygen solubility, high O2 and superoxide transport >>>properties, and low toxicity. Solvents should partially dissolve lithium >>>oxide species in order to reduce clogging and increase charge current >>>rate. Quantum chemical calculations can help identify reaction pathways >>>which affect reversibility. So far organic solvents such as ethers, >>>amides, lactams, oxazolidinones, phosphorus compounds and nitriles have >>>been screened for Lithium-Air batteries based on susceptibility to attack >>>by superoxide anion and pKa. No correlation between simple molecular >>>descriptors and activation free energies was found. Low electro >>> philicity has also been used to identify potential candidates, since >>>they would be less susceptible to attack by superoxide or other anion. >>>Other solvents such as sulfones, sulfoxides and ionic liquids have been >>>examined. Lithium salts like LiTFSI can decompose at the lithium >>>electrode and the resulting CF3 radicals can abstract hydrogens from >>>solvents like ethers. Hydrogens on carbons adjacent to heteroatoms (e.g. >>>O, N, F) are more labile due to the anomeric effect. Superoxide anion can >>>abstract protons from proton source impurities (e.g. water) leading to >>>formation of the strong base HOO- via disproportionation which can then >>>react as a nucleophile with the solvent. Superoxide was found not to >>>react with TEGDME ether (Nazar). We will use hydrogen and proton >>>abstraction from and nucleophilic attack by a strong base on the >>>electrolyte along with advanced descriptors (e.g. Fukui functions, >>>hardness and chemical potential) to screen for stable solvents. >>> >>>Oxygen reduction in the aprotic Li-O2 battery takes place at the boundary >>>between the electrolyte and the cathode so oxygen must dissolve and >>>diffuse in the electrolyte. Unfortunately, aprotic solvents are >>>inadequate in this regard so oxygen enriching materials must be >>>developed. Oxygen enriching materials that have been examined include >>>cobalt porphyrin, iron phthalocyanine, artificial hemoglobin, membranes >>>and perfluorochemicals (PFCs). PFCs have high oxygen solubility, low >>>surface tension and viscosity to enhance O2 diffusivity and Li+ >>>transference number as well as wettability of the cathode surface, high >>>chemical and thermal stability, hydrophobicity and low flammability. In >>>the Li-O2 battery the PFC must be miscible with the polar organic solvent >>>and resistant to nucleophilic attack by superoxide anion radical or HOO-. >>>Miscibility of PFCs with polar organic solvents is increased if LiPFOS is >>>used instead of LiTFSI. Increasing O2 pressure increases O2 diffusivity >>>as well >>> as solubility. We will examine many PFCs for susceptibility to >>>nucleophilic attack by superoxide anion radical and HOO- using DFT >>>calculations. Ab initio calculations will also be done to improve our >>>understanding of interactions between PFCs and O2. Other oxygen enriching >>>materials include reversible oxygen carriers like perfluoro cryptands and >>>crown ethers which are known to have high oxygen carrying capacities, >>>while acyclic perfluoro ethers do not bind O2. DFT calculations will be >>>used to examine perfluoro cryptands and crown ethers. Hybrid ionic liquid >>>fluoro-organic solvent mixtures are also promising as they combine the >>>stability to anion attack of ionic liquids with the high oxygen transport >>>and safety of nonflammable fluoro-organics. >>>We intend to use Gaussian 09 for quantum chemical calculations. In >>>Gaussian 09 the DFT calculations scale well up to 64 processors, however >>>the high-level ab initio methods scale only up to 16 processors. >>>Therefore these calculations do require a longer execution time. >>> >>> Current: undetermined amount >>>Justification: >>> >>> Requested: 100000 >>> >>>A specific reason has been given: >>>ran out of time >>> >>>This needs to be approved and the final allocation amount decided upon. >>> >>>Thank You, >>>The LCRC Accounts System >>>_______________________________________________ >>>allocations-admins mailing list >>>allocations-admins(a)lcrc.anl.gov >>>https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins >> >> _______________________________________________ >> allocations-admins mailing list >> allocations-admins(a)lcrc.anl.gov >> https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

1 0

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by John Blaas 20 Nov '15

20 Nov '15

>From Paul. John, A lot more Gaussian 09 calculations of oxidation and reduction potentials as well as transition states for decomposition and polymerization of redoxshuttles were required than we originally anticipated. Paul On Fri, Nov 20, 2015 at 1:51 PM, John Blaas <wilshire(a)mcs.anl.gov> wrote: > What you don't call this a justification? > >>A specific reason has been given: >>ran out of time > > I'll ping Paul. > > - JB > > On Fri, Nov 20, 2015 at 1:39 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: >> I do not see any justification for the additional time. >> >> Ray >> >> >> >> >> >> On 11/19/15, 11:14 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf >> of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on >> behalf of accounts(a)lcrc.anl.gov> wrote: >> >>>Hello, >>> >>>A change in allocation has been requested: >>> >>> Requester: redfern (Paul Redfern) >>> Project: Redoxshuttles >>> Title: Redox Shuttles and Additives for Lithium-Ion Batteries >>> Description: Over the past year we have calculated solvation free >>>energies of molecular LiO2 and Li2O2 in various solvents were calculated >>>using various explicit and implicit solvent models, as well as ab initio >>>molecular dynamics (AIMD) methods. Best estimates for the solvation >>>energies from these calculations along with calculated lattice energies >>>of Li2O2 and LiO2 were used to determine the solubility of bulk LiO2 and >>>Li2O2. The solubility of LiO2 was found to be about 17 orders higher than >>>that of Li2O2. The effect of finite crystal size of LiO2 and Li2O2 on the >>>solubility was also considered and was found to increase the solubility, >>>although LiO2 is still much more soluble. The difference in solubilities >>>between LiO2 and Li2O2 will likely affect the growth mechanism and >>>resulting morphologies of the products formed during battery discharge, >>>affecting the performance of the battery cell. We also examined >>>production of a lithium superoxide discharge product on the cathod >>> e in a Li-O2 battery. DFT was used to obtain values of material >>>properties not available experimentally such as LiO2 solubility in DME >>>and elastic properties of the particles. The mesoscale model predicts >>>that coarsening, in which large particles grow and small ones disappear, >>>has a substantial effect on the size distribution of the LiO2 particles >>>during the discharge process. The size evolution during discharge is the >>>result of an interplay between this coarsening process as well as growth. >>>The growth through continued deposition of LiO2 has the effect of causing >>>large particles to grow faster and delays the dissolution of small >>>particles. The predicted size evolution is consistent with experimental >>>results for a previously reported cathode material based on activated >>>carbon during discharge and when it is at rest. The model, even without >>>complex microstructure, can capture size and number of LiO2 particles, >>>but not the shape, e.g. toroid formation. Best estimates for the L >>> iO2 solvation energy from these calculations along with a calculated >>>lattice energy of LiO2 were used to determine the solubility of bulk >>>LiO2. The best estimate for the solubility of LiO2 is about 1 mM, >>>although this has very large uncertainties because small differences in >>>the calculated solvation energy leads to large differences in the >>>solubility due to the exponential. For example, a difference of 2 >>>kcal/mol in solvation energy translates to more than 2 orders of >>>magnitude difference in solubility. The solvation energies are difficult >>>to calculate even to 2 kcal/mol in accuracy. This value from density >>>functional calculations is used initially in the model and subsequently a >>>value for solubility is derived from fits to reproduce experimental data. >>> The solubility from these fits is similar to that predicted from the DFT >>>calculations. >>> >>>We intend to evaluate at least 200 electrolytes for Lithium-O2 batteries. >>>The most important challenge in Lithium-Air battery research is finding >>>stable non-aqueous electrolytes which permit reversible cycling of the >>>cell. A solvent should have a high dielectric constant in order to >>>dissolve Li+, low viscosity for fast Li+ transport, high stability, low >>>vapor pressure, high oxygen solubility, high O2 and superoxide transport >>>properties, and low toxicity. Solvents should partially dissolve lithium >>>oxide species in order to reduce clogging and increase charge current >>>rate. Quantum chemical calculations can help identify reaction pathways >>>which affect reversibility. So far organic solvents such as ethers, >>>amides, lactams, oxazolidinones, phosphorus compounds and nitriles have >>>been screened for Lithium-Air batteries based on susceptibility to attack >>>by superoxide anion and pKa. No correlation between simple molecular >>>descriptors and activation free energies was found. Low electro >>> philicity has also been used to identify potential candidates, since >>>they would be less susceptible to attack by superoxide or other anion. >>>Other solvents such as sulfones, sulfoxides and ionic liquids have been >>>examined. Lithium salts like LiTFSI can decompose at the lithium >>>electrode and the resulting CF3 radicals can abstract hydrogens from >>>solvents like ethers. Hydrogens on carbons adjacent to heteroatoms (e.g. >>>O, N, F) are more labile due to the anomeric effect. Superoxide anion can >>>abstract protons from proton source impurities (e.g. water) leading to >>>formation of the strong base HOO- via disproportionation which can then >>>react as a nucleophile with the solvent. Superoxide was found not to >>>react with TEGDME ether (Nazar). We will use hydrogen and proton >>>abstraction from and nucleophilic attack by a strong base on the >>>electrolyte along with advanced descriptors (e.g. Fukui functions, >>>hardness and chemical potential) to screen for stable solvents. >>> >>>Oxygen reduction in the aprotic Li-O2 battery takes place at the boundary >>>between the electrolyte and the cathode so oxygen must dissolve and >>>diffuse in the electrolyte. Unfortunately, aprotic solvents are >>>inadequate in this regard so oxygen enriching materials must be >>>developed. Oxygen enriching materials that have been examined include >>>cobalt porphyrin, iron phthalocyanine, artificial hemoglobin, membranes >>>and perfluorochemicals (PFCs). PFCs have high oxygen solubility, low >>>surface tension and viscosity to enhance O2 diffusivity and Li+ >>>transference number as well as wettability of the cathode surface, high >>>chemical and thermal stability, hydrophobicity and low flammability. In >>>the Li-O2 battery the PFC must be miscible with the polar organic solvent >>>and resistant to nucleophilic attack by superoxide anion radical or HOO-. >>>Miscibility of PFCs with polar organic solvents is increased if LiPFOS is >>>used instead of LiTFSI. Increasing O2 pressure increases O2 diffusivity >>>as well >>> as solubility. We will examine many PFCs for susceptibility to >>>nucleophilic attack by superoxide anion radical and HOO- using DFT >>>calculations. Ab initio calculations will also be done to improve our >>>understanding of interactions between PFCs and O2. Other oxygen enriching >>>materials include reversible oxygen carriers like perfluoro cryptands and >>>crown ethers which are known to have high oxygen carrying capacities, >>>while acyclic perfluoro ethers do not bind O2. DFT calculations will be >>>used to examine perfluoro cryptands and crown ethers. Hybrid ionic liquid >>>fluoro-organic solvent mixtures are also promising as they combine the >>>stability to anion attack of ionic liquids with the high oxygen transport >>>and safety of nonflammable fluoro-organics. >>>We intend to use Gaussian 09 for quantum chemical calculations. In >>>Gaussian 09 the DFT calculations scale well up to 64 processors, however >>>the high-level ab initio methods scale only up to 16 processors. >>>Therefore these calculations do require a longer execution time. >>> >>> Current: undetermined amount >>>Justification: >>> >>> Requested: 100000 >>> >>>A specific reason has been given: >>>ran out of time >>> >>>This needs to be approved and the final allocation amount decided upon. >>> >>>Thank You, >>>The LCRC Accounts System >>>_______________________________________________ >>>allocations-admins mailing list >>>allocations-admins(a)lcrc.anl.gov >>>https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins >> >> _______________________________________________ >> allocations-admins mailing list >> allocations-admins(a)lcrc.anl.gov >> https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

1 0

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by John Blaas 20 Nov '15

20 Nov '15

What you don't call this a justification? >A specific reason has been given: >ran out of time I'll ping Paul. - JB On Fri, Nov 20, 2015 at 1:39 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > I do not see any justification for the additional time. > > Ray > > > > > > On 11/19/15, 11:14 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf > of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on > behalf of accounts(a)lcrc.anl.gov> wrote: > >>Hello, >> >>A change in allocation has been requested: >> >> Requester: redfern (Paul Redfern) >> Project: Redoxshuttles >> Title: Redox Shuttles and Additives for Lithium-Ion Batteries >> Description: Over the past year we have calculated solvation free >>energies of molecular LiO2 and Li2O2 in various solvents were calculated >>using various explicit and implicit solvent models, as well as ab initio >>molecular dynamics (AIMD) methods. Best estimates for the solvation >>energies from these calculations along with calculated lattice energies >>of Li2O2 and LiO2 were used to determine the solubility of bulk LiO2 and >>Li2O2. The solubility of LiO2 was found to be about 17 orders higher than >>that of Li2O2. The effect of finite crystal size of LiO2 and Li2O2 on the >>solubility was also considered and was found to increase the solubility, >>although LiO2 is still much more soluble. The difference in solubilities >>between LiO2 and Li2O2 will likely affect the growth mechanism and >>resulting morphologies of the products formed during battery discharge, >>affecting the performance of the battery cell. We also examined >>production of a lithium superoxide discharge product on the cathod >> e in a Li-O2 battery. DFT was used to obtain values of material >>properties not available experimentally such as LiO2 solubility in DME >>and elastic properties of the particles. The mesoscale model predicts >>that coarsening, in which large particles grow and small ones disappear, >>has a substantial effect on the size distribution of the LiO2 particles >>during the discharge process. The size evolution during discharge is the >>result of an interplay between this coarsening process as well as growth. >>The growth through continued deposition of LiO2 has the effect of causing >>large particles to grow faster and delays the dissolution of small >>particles. The predicted size evolution is consistent with experimental >>results for a previously reported cathode material based on activated >>carbon during discharge and when it is at rest. The model, even without >>complex microstructure, can capture size and number of LiO2 particles, >>but not the shape, e.g. toroid formation. Best estimates for the L >> iO2 solvation energy from these calculations along with a calculated >>lattice energy of LiO2 were used to determine the solubility of bulk >>LiO2. The best estimate for the solubility of LiO2 is about 1 mM, >>although this has very large uncertainties because small differences in >>the calculated solvation energy leads to large differences in the >>solubility due to the exponential. For example, a difference of 2 >>kcal/mol in solvation energy translates to more than 2 orders of >>magnitude difference in solubility. The solvation energies are difficult >>to calculate even to 2 kcal/mol in accuracy. This value from density >>functional calculations is used initially in the model and subsequently a >>value for solubility is derived from fits to reproduce experimental data. >> The solubility from these fits is similar to that predicted from the DFT >>calculations. >> >>We intend to evaluate at least 200 electrolytes for Lithium-O2 batteries. >>The most important challenge in Lithium-Air battery research is finding >>stable non-aqueous electrolytes which permit reversible cycling of the >>cell. A solvent should have a high dielectric constant in order to >>dissolve Li+, low viscosity for fast Li+ transport, high stability, low >>vapor pressure, high oxygen solubility, high O2 and superoxide transport >>properties, and low toxicity. Solvents should partially dissolve lithium >>oxide species in order to reduce clogging and increase charge current >>rate. Quantum chemical calculations can help identify reaction pathways >>which affect reversibility. So far organic solvents such as ethers, >>amides, lactams, oxazolidinones, phosphorus compounds and nitriles have >>been screened for Lithium-Air batteries based on susceptibility to attack >>by superoxide anion and pKa. No correlation between simple molecular >>descriptors and activation free energies was found. Low electro >> philicity has also been used to identify potential candidates, since >>they would be less susceptible to attack by superoxide or other anion. >>Other solvents such as sulfones, sulfoxides and ionic liquids have been >>examined. Lithium salts like LiTFSI can decompose at the lithium >>electrode and the resulting CF3 radicals can abstract hydrogens from >>solvents like ethers. Hydrogens on carbons adjacent to heteroatoms (e.g. >>O, N, F) are more labile due to the anomeric effect. Superoxide anion can >>abstract protons from proton source impurities (e.g. water) leading to >>formation of the strong base HOO- via disproportionation which can then >>react as a nucleophile with the solvent. Superoxide was found not to >>react with TEGDME ether (Nazar). We will use hydrogen and proton >>abstraction from and nucleophilic attack by a strong base on the >>electrolyte along with advanced descriptors (e.g. Fukui functions, >>hardness and chemical potential) to screen for stable solvents. >> >>Oxygen reduction in the aprotic Li-O2 battery takes place at the boundary >>between the electrolyte and the cathode so oxygen must dissolve and >>diffuse in the electrolyte. Unfortunately, aprotic solvents are >>inadequate in this regard so oxygen enriching materials must be >>developed. Oxygen enriching materials that have been examined include >>cobalt porphyrin, iron phthalocyanine, artificial hemoglobin, membranes >>and perfluorochemicals (PFCs). PFCs have high oxygen solubility, low >>surface tension and viscosity to enhance O2 diffusivity and Li+ >>transference number as well as wettability of the cathode surface, high >>chemical and thermal stability, hydrophobicity and low flammability. In >>the Li-O2 battery the PFC must be miscible with the polar organic solvent >>and resistant to nucleophilic attack by superoxide anion radical or HOO-. >>Miscibility of PFCs with polar organic solvents is increased if LiPFOS is >>used instead of LiTFSI. Increasing O2 pressure increases O2 diffusivity >>as well >> as solubility. We will examine many PFCs for susceptibility to >>nucleophilic attack by superoxide anion radical and HOO- using DFT >>calculations. Ab initio calculations will also be done to improve our >>understanding of interactions between PFCs and O2. Other oxygen enriching >>materials include reversible oxygen carriers like perfluoro cryptands and >>crown ethers which are known to have high oxygen carrying capacities, >>while acyclic perfluoro ethers do not bind O2. DFT calculations will be >>used to examine perfluoro cryptands and crown ethers. Hybrid ionic liquid >>fluoro-organic solvent mixtures are also promising as they combine the >>stability to anion attack of ionic liquids with the high oxygen transport >>and safety of nonflammable fluoro-organics. >>We intend to use Gaussian 09 for quantum chemical calculations. In >>Gaussian 09 the DFT calculations scale well up to 64 processors, however >>the high-level ab initio methods scale only up to 16 processors. >>Therefore these calculations do require a longer execution time. >> >> Current: undetermined amount >>Justification: >> >> Requested: 100000 >> >>A specific reason has been given: >>ran out of time >> >>This needs to be approved and the final allocation amount decided upon. >> >>Thank You, >>The LCRC Accounts System >>_______________________________________________ >>allocations-admins mailing list >>allocations-admins(a)lcrc.anl.gov >>https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins > > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

1 0

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Aithal, Shashikant M. 20 Nov '15

20 Nov '15

I agree. ________________________________________ From: allocations-admins-bounces(a)lcrc.anl.gov [allocations-admins-bounces(a)lcrc.anl.gov] on behalf of Bair, Raymond A. [rbair(a)anl.gov] Sent: Friday, November 20, 2015 1:39 PM To: LCRC Allocations Admins Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request I do not see any justification for the additional time. Ray On 11/19/15, 11:14 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov> wrote: >Hello, > >A change in allocation has been requested: > > Requester: redfern (Paul Redfern) > Project: Redoxshuttles > Title: Redox Shuttles and Additives for Lithium-Ion Batteries > Description: Over the past year we have calculated solvation free >energies of molecular LiO2 and Li2O2 in various solvents were calculated >using various explicit and implicit solvent models, as well as ab initio >molecular dynamics (AIMD) methods. Best estimates for the solvation >energies from these calculations along with calculated lattice energies >of Li2O2 and LiO2 were used to determine the solubility of bulk LiO2 and >Li2O2. The solubility of LiO2 was found to be about 17 orders higher than >that of Li2O2. The effect of finite crystal size of LiO2 and Li2O2 on the >solubility was also considered and was found to increase the solubility, >although LiO2 is still much more soluble. The difference in solubilities >between LiO2 and Li2O2 will likely affect the growth mechanism and >resulting morphologies of the products formed during battery discharge, >affecting the performance of the battery cell. We also examined >production of a lithium superoxide discharge product on the cathod > e in a Li-O2 battery. DFT was used to obtain values of material >properties not available experimentally such as LiO2 solubility in DME >and elastic properties of the particles. The mesoscale model predicts >that coarsening, in which large particles grow and small ones disappear, >has a substantial effect on the size distribution of the LiO2 particles >during the discharge process. The size evolution during discharge is the >result of an interplay between this coarsening process as well as growth. >The growth through continued deposition of LiO2 has the effect of causing >large particles to grow faster and delays the dissolution of small >particles. The predicted size evolution is consistent with experimental >results for a previously reported cathode material based on activated >carbon during discharge and when it is at rest. The model, even without >complex microstructure, can capture size and number of LiO2 particles, >but not the shape, e.g. toroid formation. Best estimates for the L > iO2 solvation energy from these calculations along with a calculated >lattice energy of LiO2 were used to determine the solubility of bulk >LiO2. The best estimate for the solubility of LiO2 is about 1 mM, >although this has very large uncertainties because small differences in >the calculated solvation energy leads to large differences in the >solubility due to the exponential. For example, a difference of 2 >kcal/mol in solvation energy translates to more than 2 orders of >magnitude difference in solubility. The solvation energies are difficult >to calculate even to 2 kcal/mol in accuracy. This value from density >functional calculations is used initially in the model and subsequently a >value for solubility is derived from fits to reproduce experimental data. > The solubility from these fits is similar to that predicted from the DFT >calculations. > >We intend to evaluate at least 200 electrolytes for Lithium-O2 batteries. >The most important challenge in Lithium-Air battery research is finding >stable non-aqueous electrolytes which permit reversible cycling of the >cell. A solvent should have a high dielectric constant in order to >dissolve Li+, low viscosity for fast Li+ transport, high stability, low >vapor pressure, high oxygen solubility, high O2 and superoxide transport >properties, and low toxicity. Solvents should partially dissolve lithium >oxide species in order to reduce clogging and increase charge current >rate. Quantum chemical calculations can help identify reaction pathways >which affect reversibility. So far organic solvents such as ethers, >amides, lactams, oxazolidinones, phosphorus compounds and nitriles have >been screened for Lithium-Air batteries based on susceptibility to attack >by superoxide anion and pKa. No correlation between simple molecular >descriptors and activation free energies was found. Low electro > philicity has also been used to identify potential candidates, since >they would be less susceptible to attack by superoxide or other anion. >Other solvents such as sulfones, sulfoxides and ionic liquids have been >examined. Lithium salts like LiTFSI can decompose at the lithium >electrode and the resulting CF3 radicals can abstract hydrogens from >solvents like ethers. Hydrogens on carbons adjacent to heteroatoms (e.g. >O, N, F) are more labile due to the anomeric effect. Superoxide anion can >abstract protons from proton source impurities (e.g. water) leading to >formation of the strong base HOO- via disproportionation which can then >react as a nucleophile with the solvent. Superoxide was found not to >react with TEGDME ether (Nazar). We will use hydrogen and proton >abstraction from and nucleophilic attack by a strong base on the >electrolyte along with advanced descriptors (e.g. Fukui functions, >hardness and chemical potential) to screen for stable solvents. > >Oxygen reduction in the aprotic Li-O2 battery takes place at the boundary >between the electrolyte and the cathode so oxygen must dissolve and >diffuse in the electrolyte. Unfortunately, aprotic solvents are >inadequate in this regard so oxygen enriching materials must be >developed. Oxygen enriching materials that have been examined include >cobalt porphyrin, iron phthalocyanine, artificial hemoglobin, membranes >and perfluorochemicals (PFCs). PFCs have high oxygen solubility, low >surface tension and viscosity to enhance O2 diffusivity and Li+ >transference number as well as wettability of the cathode surface, high >chemical and thermal stability, hydrophobicity and low flammability. In >the Li-O2 battery the PFC must be miscible with the polar organic solvent >and resistant to nucleophilic attack by superoxide anion radical or HOO-. >Miscibility of PFCs with polar organic solvents is increased if LiPFOS is >used instead of LiTFSI. Increasing O2 pressure increases O2 diffusivity >as well > as solubility. We will examine many PFCs for susceptibility to >nucleophilic attack by superoxide anion radical and HOO- using DFT >calculations. Ab initio calculations will also be done to improve our >understanding of interactions between PFCs and O2. Other oxygen enriching >materials include reversible oxygen carriers like perfluoro cryptands and >crown ethers which are known to have high oxygen carrying capacities, >while acyclic perfluoro ethers do not bind O2. DFT calculations will be >used to examine perfluoro cryptands and crown ethers. Hybrid ionic liquid >fluoro-organic solvent mixtures are also promising as they combine the >stability to anion attack of ionic liquids with the high oxygen transport >and safety of nonflammable fluoro-organics. >We intend to use Gaussian 09 for quantum chemical calculations. In >Gaussian 09 the DFT calculations scale well up to 64 processors, however >the high-level ab initio methods scale only up to 16 processors. >Therefore these calculations do require a longer execution time. > > Current: undetermined amount >Justification: > > Requested: 100000 > >A specific reason has been given: >ran out of time > >This needs to be approved and the final allocation amount decided upon. > >Thank You, >The LCRC Accounts System >_______________________________________________ >allocations-admins mailing list >allocations-admins(a)lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins _______________________________________________ allocations-admins mailing list allocations-admins(a)lcrc.anl.gov https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

1 0

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 20 Nov '15

20 Nov '15

I do not see any justification for the additional time. Ray On 11/19/15, 11:14 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of accounts(a)lcrc.anl.gov> wrote: >Hello, > >A change in allocation has been requested: > > Requester: redfern (Paul Redfern) > Project: Redoxshuttles > Title: Redox Shuttles and Additives for Lithium-Ion Batteries > Description: Over the past year we have calculated solvation free >energies of molecular LiO2 and Li2O2 in various solvents were calculated >using various explicit and implicit solvent models, as well as ab initio >molecular dynamics (AIMD) methods. Best estimates for the solvation >energies from these calculations along with calculated lattice energies >of Li2O2 and LiO2 were used to determine the solubility of bulk LiO2 and >Li2O2. The solubility of LiO2 was found to be about 17 orders higher than >that of Li2O2. The effect of finite crystal size of LiO2 and Li2O2 on the >solubility was also considered and was found to increase the solubility, >although LiO2 is still much more soluble. The difference in solubilities >between LiO2 and Li2O2 will likely affect the growth mechanism and >resulting morphologies of the products formed during battery discharge, >affecting the performance of the battery cell. We also examined >production of a lithium superoxide discharge product on the cathod > e in a Li-O2 battery. DFT was used to obtain values of material >properties not available experimentally such as LiO2 solubility in DME >and elastic properties of the particles. The mesoscale model predicts >that coarsening, in which large particles grow and small ones disappear, >has a substantial effect on the size distribution of the LiO2 particles >during the discharge process. The size evolution during discharge is the >result of an interplay between this coarsening process as well as growth. >The growth through continued deposition of LiO2 has the effect of causing >large particles to grow faster and delays the dissolution of small >particles. The predicted size evolution is consistent with experimental >results for a previously reported cathode material based on activated >carbon during discharge and when it is at rest. The model, even without >complex microstructure, can capture size and number of LiO2 particles, >but not the shape, e.g. toroid formation. Best estimates for the L > iO2 solvation energy from these calculations along with a calculated >lattice energy of LiO2 were used to determine the solubility of bulk >LiO2. The best estimate for the solubility of LiO2 is about 1 mM, >although this has very large uncertainties because small differences in >the calculated solvation energy leads to large differences in the >solubility due to the exponential. For example, a difference of 2 >kcal/mol in solvation energy translates to more than 2 orders of >magnitude difference in solubility. The solvation energies are difficult >to calculate even to 2 kcal/mol in accuracy. This value from density >functional calculations is used initially in the model and subsequently a >value for solubility is derived from fits to reproduce experimental data. > The solubility from these fits is similar to that predicted from the DFT >calculations. > >We intend to evaluate at least 200 electrolytes for Lithium-O2 batteries. >The most important challenge in Lithium-Air battery research is finding >stable non-aqueous electrolytes which permit reversible cycling of the >cell. A solvent should have a high dielectric constant in order to >dissolve Li+, low viscosity for fast Li+ transport, high stability, low >vapor pressure, high oxygen solubility, high O2 and superoxide transport >properties, and low toxicity. Solvents should partially dissolve lithium >oxide species in order to reduce clogging and increase charge current >rate. Quantum chemical calculations can help identify reaction pathways >which affect reversibility. So far organic solvents such as ethers, >amides, lactams, oxazolidinones, phosphorus compounds and nitriles have >been screened for Lithium-Air batteries based on susceptibility to attack >by superoxide anion and pKa. No correlation between simple molecular >descriptors and activation free energies was found. Low electro > philicity has also been used to identify potential candidates, since >they would be less susceptible to attack by superoxide or other anion. >Other solvents such as sulfones, sulfoxides and ionic liquids have been >examined. Lithium salts like LiTFSI can decompose at the lithium >electrode and the resulting CF3 radicals can abstract hydrogens from >solvents like ethers. Hydrogens on carbons adjacent to heteroatoms (e.g. >O, N, F) are more labile due to the anomeric effect. Superoxide anion can >abstract protons from proton source impurities (e.g. water) leading to >formation of the strong base HOO- via disproportionation which can then >react as a nucleophile with the solvent. Superoxide was found not to >react with TEGDME ether (Nazar). We will use hydrogen and proton >abstraction from and nucleophilic attack by a strong base on the >electrolyte along with advanced descriptors (e.g. Fukui functions, >hardness and chemical potential) to screen for stable solvents. > >Oxygen reduction in the aprotic Li-O2 battery takes place at the boundary >between the electrolyte and the cathode so oxygen must dissolve and >diffuse in the electrolyte. Unfortunately, aprotic solvents are >inadequate in this regard so oxygen enriching materials must be >developed. Oxygen enriching materials that have been examined include >cobalt porphyrin, iron phthalocyanine, artificial hemoglobin, membranes >and perfluorochemicals (PFCs). PFCs have high oxygen solubility, low >surface tension and viscosity to enhance O2 diffusivity and Li+ >transference number as well as wettability of the cathode surface, high >chemical and thermal stability, hydrophobicity and low flammability. In >the Li-O2 battery the PFC must be miscible with the polar organic solvent >and resistant to nucleophilic attack by superoxide anion radical or HOO-. >Miscibility of PFCs with polar organic solvents is increased if LiPFOS is >used instead of LiTFSI. Increasing O2 pressure increases O2 diffusivity >as well > as solubility. We will examine many PFCs for susceptibility to >nucleophilic attack by superoxide anion radical and HOO- using DFT >calculations. Ab initio calculations will also be done to improve our >understanding of interactions between PFCs and O2. Other oxygen enriching >materials include reversible oxygen carriers like perfluoro cryptands and >crown ethers which are known to have high oxygen carrying capacities, >while acyclic perfluoro ethers do not bind O2. DFT calculations will be >used to examine perfluoro cryptands and crown ethers. Hybrid ionic liquid >fluoro-organic solvent mixtures are also promising as they combine the >stability to anion attack of ionic liquids with the high oxygen transport >and safety of nonflammable fluoro-organics. >We intend to use Gaussian 09 for quantum chemical calculations. In >Gaussian 09 the DFT calculations scale well up to 64 processors, however >the high-level ab initio methods scale only up to 16 processors. >Therefore these calculations do require a longer execution time. > > Current: undetermined amount >Justification: > > Requested: 100000 > >A specific reason has been given: >ran out of time > >This needs to be approved and the final allocation amount decided upon. > >Thank You, >The LCRC Accounts System >_______________________________________________ >allocations-admins mailing list >allocations-admins(a)lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

1 0

[LCRC Accounts] Project Allocation Request
by accounts＠lcrc.anl.gov 19 Nov '15

19 Nov '15

Hello, A change in allocation has been requested: Requester: redfern (Paul Redfern) Project: Redoxshuttles Title: Redox Shuttles and Additives for Lithium-Ion Batteries Description: Over the past year we have calculated solvation free energies of molecular LiO2 and Li2O2 in various solvents were calculated using various explicit and implicit solvent models, as well as ab initio molecular dynamics (AIMD) methods. Best estimates for the solvation energies from these calculations along with calculated lattice energies of Li2O2 and LiO2 were used to determine the solubility of bulk LiO2 and Li2O2. The solubility of LiO2 was found to be about 17 orders higher than that of Li2O2. The effect of finite crystal size of LiO2 and Li2O2 on the solubility was also considered and was found to increase the solubility, although LiO2 is still much more soluble. The difference in solubilities between LiO2 and Li2O2 will likely affect the growth mechanism and resulting morphologies of the products formed during battery discharge, affecting the performance of the battery cell. We also examined production of a lithium superoxide discharge product on the cathod e in a Li-O2 battery. DFT was used to obtain values of material properties not available experimentally such as LiO2 solubility in DME and elastic properties of the particles. The mesoscale model predicts that coarsening, in which large particles grow and small ones disappear, has a substantial effect on the size distribution of the LiO2 particles during the discharge process. The size evolution during discharge is the result of an interplay between this coarsening process as well as growth. The growth through continued deposition of LiO2 has the effect of causing large particles to grow faster and delays the dissolution of small particles. The predicted size evolution is consistent with experimental results for a previously reported cathode material based on activated carbon during discharge and when it is at rest. The model, even without complex microstructure, can capture size and number of LiO2 particles, but not the shape, e.g. toroid formation. Best estimates for the L iO2 solvation energy from these calculations along with a calculated lattice energy of LiO2 were used to determine the solubility of bulk LiO2. The best estimate for the solubility of LiO2 is about 1 mM, although this has very large uncertainties because small differences in the calculated solvation energy leads to large differences in the solubility due to the exponential. For example, a difference of 2 kcal/mol in solvation energy translates to more than 2 orders of magnitude difference in solubility. The solvation energies are difficult to calculate even to 2 kcal/mol in accuracy. This value from density functional calculations is used initially in the model and subsequently a value for solubility is derived from fits to reproduce experimental data. The solubility from these fits is similar to that predicted from the DFT calculations. We intend to evaluate at least 200 electrolytes for Lithium-O2 batteries. The most important challenge in Lithium-Air battery research is finding stable non-aqueous electrolytes which permit reversible cycling of the cell. A solvent should have a high dielectric constant in order to dissolve Li+, low viscosity for fast Li+ transport, high stability, low vapor pressure, high oxygen solubility, high O2 and superoxide transport properties, and low toxicity. Solvents should partially dissolve lithium oxide species in order to reduce clogging and increase charge current rate. Quantum chemical calculations can help identify reaction pathways which affect reversibility. So far organic solvents such as ethers, amides, lactams, oxazolidinones, phosphorus compounds and nitriles have been screened for Lithium-Air batteries based on susceptibility to attack by superoxide anion and pKa. No correlation between simple molecular descriptors and activation free energies was found. Low electro philicity has also been used to identify potential candidates, since they would be less susceptible to attack by superoxide or other anion. Other solvents such as sulfones, sulfoxides and ionic liquids have been examined. Lithium salts like LiTFSI can decompose at the lithium electrode and the resulting CF3 radicals can abstract hydrogens from solvents like ethers. Hydrogens on carbons adjacent to heteroatoms (e.g. O, N, F) are more labile due to the anomeric effect. Superoxide anion can abstract protons from proton source impurities (e.g. water) leading to formation of the strong base HOO- via disproportionation which can then react as a nucleophile with the solvent. Superoxide was found not to react with TEGDME ether (Nazar). We will use hydrogen and proton abstraction from and nucleophilic attack by a strong base on the electrolyte along with advanced descriptors (e.g. Fukui functions, hardness and chemical potential) to screen for stable solvents. Oxygen reduction in the aprotic Li-O2 battery takes place at the boundary between the electrolyte and the cathode so oxygen must dissolve and diffuse in the electrolyte. Unfortunately, aprotic solvents are inadequate in this regard so oxygen enriching materials must be developed. Oxygen enriching materials that have been examined include cobalt porphyrin, iron phthalocyanine, artificial hemoglobin, membranes and perfluorochemicals (PFCs). PFCs have high oxygen solubility, low surface tension and viscosity to enhance O2 diffusivity and Li+ transference number as well as wettability of the cathode surface, high chemical and thermal stability, hydrophobicity and low flammability. In the Li-O2 battery the PFC must be miscible with the polar organic solvent and resistant to nucleophilic attack by superoxide anion radical or HOO-. Miscibility of PFCs with polar organic solvents is increased if LiPFOS is used instead of LiTFSI. Increasing O2 pressure increases O2 diffusivity as well as solubility. We will examine many PFCs for susceptibility to nucleophilic attack by superoxide anion radical and HOO- using DFT calculations. Ab initio calculations will also be done to improve our understanding of interactions between PFCs and O2. Other oxygen enriching materials include reversible oxygen carriers like perfluoro cryptands and crown ethers which are known to have high oxygen carrying capacities, while acyclic perfluoro ethers do not bind O2. DFT calculations will be used to examine perfluoro cryptands and crown ethers. Hybrid ionic liquid fluoro-organic solvent mixtures are also promising as they combine the stability to anion attack of ionic liquids with the high oxygen transport and safety of nonflammable fluoro-organics. We intend to use Gaussian 09 for quantum chemical calculations. In Gaussian 09 the DFT calculations scale well up to 64 processors, however the high-level ab initio methods scale only up to 16 processors. Therefore these calculations do require a longer execution time. Current: undetermined amount Justification: Requested: 100000 A specific reason has been given: ran out of time This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System

1 0

Re: [allocations-admins] LCRC_on_demand and MICCOM-Data
by John Blaas 13 Nov '15

13 Nov '15

Both have now been created. See the original request emails for details on both. - JB On Fri, Nov 13, 2015 at 8:59 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > P.S. Note the 2TB storage request for MICCoM-Data > > Ray > > > > On 11/10/15, 1:08 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf > of Bair, Raymond A." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of > rbair(a)anl.gov> wrote: > >>Great. Lets approve 80K for the year for LCRC_on_demand, and 150K for >>MICCoM-Data for the 1st half. >> >>Ray >> >>----------------------------------------- >>Ray Bair >>Computing, Environment, and Life Sciences >>Argonne National Laboratory >> and the University of Chicago >>TCS Building 240, Room 4122 >>9700 South Cass Avenue >>Argonne, IL 60439 >>email: rbair(at)anl.gov >>Phone: (630)252-5751 >> >> >> >> >> >>On 11/9/15, 7:24 PM, "Aithal, Shashikant M." <aithal(a)cels.anl.gov> wrote: >> >>>Both look OK to me. >>>________________________________________ >>>From: allocations-admins-bounces(a)lcrc.anl.gov >>>[allocations-admins-bounces(a)lcrc.anl.gov] on behalf of Bair, Raymond A. >>>[rbair(a)anl.gov] >>>Sent: Monday, November 09, 2015 4:44 PM >>>To: LCRC Allocations Admins >>>Subject: [allocations-admins] LCRC_on_demand and MICCOM-Data >>> >>>Does anyone have questions about these new projects? The first half >>>requests are relatively small. >>> >>>Regards, >>> >>>Ray >>> >>>----------------------------------------- >>>Ray Bair >>>Computing, Environment, and Life Sciences >>>Argonne National Laboratory >>> and the University of Chicago >>>TCS Building 240, Room 4122 >>>9700 South Cass Avenue >>>Argonne, IL 60439 >>>email: rbair(at)anl.gov >>>Phone: (630)252-5751 >>> >>> >>> >>>_______________________________________________ >>>allocations-admins mailing list >>>allocations-admins(a)lcrc.anl.gov >>>https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins >> >>_______________________________________________ >>allocations-admins mailing list >>allocations-admins(a)lcrc.anl.gov >>https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins > > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

1 0

Re: [allocations-admins] [LCRC Accounts] Project Request: LCRC_on_demand
by John Blaas 13 Nov '15

13 Nov '15

LCRC_on_demand project created and full allocation granted for the year. - JB On Mon, Nov 9, 2015 at 4:38 PM, accounts(a)lcrc.anl.gov <accounts(a)lcrc.anl.gov> wrote: > Hello, > > A new project on the LCRC cluster has been requested. Please forward > the information on to the LCRC Allocation sub-committee. > > Applicant's name: Pierre Riteau > Applicant's institution: ANL > Applicant's division: MCS > Project Name: LCRC_on_demand > Project title: Providing on-demand resources in the LCRC environment > Associated funding: > Other Systems: Chameleon Cloud: 20000 node-hours > Science: Develop a system capable of providing on-demand resources inside a batch environment. > Project description: Big instruments like the Advanced Photon Source (APS) at Argonne National Laboratory (https://www1.aps.anl.gov) require on-demand resources in order to calibrate instruments during experiments and provide real-time analysis of data. This is usually performed using in-house clusters that are highly under-utilised. To increase utilisation, we propose instead to leverage resources from other computational infrastructures such as the Laboratory Computing Resource Center (LCRC): https://www.lcrc.anl.gov > > However, since these computational clusters are usually managed by batch scheduling, we will create a hybrid infrastructure combining OpenStack for on-demand with a traditional job scheduler. Resources will be dynamically moved between the two systems depending the amount of resources needed in each one. > Industry partnership: > Project URL: > Requested allocation: 80000 > Q1: 20000 > Q2: 20000 > Q3: 20000 > Q4: 20000 > Justification: > Storage requirements: > > > The requester has used undetermined amount hours of their initial startup project. > > In addition to approving an initial amount, please specify a Category > and Subcategory for this project. For a list of the current selection > of approved categories, please see: > > https://wiki.lcrc.anl.gov/wiki/Processes/Categories > > Once the Allocation committee has approved the project, please go to > the Project Management page to create it: > > https://accounts.lcrc.anl.gov/projects.php > > Thank You, > The LCRC Accounts System > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

1 0

Re: [allocations-admins] [LCRC Accounts] Project Request: MICCoM-Data
by John Blaas 13 Nov '15

13 Nov '15

MICCoM-Data project has been created and granted 150k for the first half and default project quota set to 2TB. - JB On Mon, Nov 9, 2015 at 12:55 PM, accounts(a)lcrc.anl.gov <accounts(a)lcrc.anl.gov> wrote: > Hello, > > A new project on the LCRC cluster has been requested. Please forward > the information on to the LCRC Allocation sub-committee. > > Applicant's name: Ray Bair > Applicant's institution: ANL > Applicant's division: MCS > Project Name: MICCoM-Data > Project title: MICCoM Data Environment > Associated funding: BES > Other Systems: > Science: The Midwest Integrated Center for Computational Materials (MICCoM) develops and disseminates interoperable open source software, data, simulation codes and validation procedures, enabling the community to simulate and predict properties of functional materials for energy conversion processes. Emphasis is on interfaces, the transport across them, and the manipulation of matter under conditions far from equilibrium. > Project description: This project supports the code and tool development and sample runs to build the MICCoM Materials Data Environment (MDE). We will be making test runs with Qbox, WEST/Quantum Espresso, SSAGES, LAMMPS, HOOMD-blue, and some APS data analysis codes. Most of the test problems will be small, e.g., a dozen nodes for less than a hour. These runs will be used to develop and test database schemas and data/provenance ingest, and to develop and test workflows with Swift. At least one code (HOOMD) uses a Python scripting capability too. > Industry partnership: > Project URL: http://miccom-center.org > Requested allocation: 350000 > Q1: 50000 > Q2: 100000 > Q3: 100000 > Q4: 100000 > Justification: > Storage requirements: 2 TB to store the datasets used in development work, including some from larger runs by others on other computers. > > > The requester has used undetermined amount hours of their initial startup project. > > In addition to approving an initial amount, please specify a Category > and Subcategory for this project. For a list of the current selection > of approved categories, please see: > > https://wiki.lcrc.anl.gov/wiki/Processes/Categories > > Once the Allocation committee has approved the project, please go to > the Project Management page to create it: > > https://accounts.lcrc.anl.gov/projects.php > > Thank You, > The LCRC Accounts System > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

1 0

Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
by Bair, Raymond A. 13 Nov '15

13 Nov '15

Last year their usage was not continuous, so perhaps it will slow when the runs are done for the paper. On 11/13/15, 10:02 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of Low, John J." <allocations-admins-bounces(a)lcrc.anl.gov on behalf of jlow(a)mcs.anl.gov> wrote: >Ray, > >It is unfortunate that this project exhausted their 6 month allocation in >six weeks. >Are they expecting to continue at the same pace? > >This contributed to blues being overallocated in October and the first >week of November. > >I agree with your suggestion on the allocation of more time. Hopefully >that will be enough for his publication. > >John J. Low >Principal Computational Science Specialist >Computing, Environment and Life Sciences >Building 240, 2143 >9700 South Cass Avenue >Argonne National Laboratory >Argonne, IL 60439. >630-252-0045 >www.linkedin.com/pub/john-low/15/8b0/5aa/ > > > > > > >-----Original Message----- >From: <allocations-admins-bounces(a)lcrc.anl.gov> on behalf of "Bair, >Raymond A." <rbair(a)anl.gov> >Reply-To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> >Date: Friday, November 13, 2015 at 9:09 AM >To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> >Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation >Request > >>Looking at the history of this project it seems reasonable to provide the >>200K requested. I suggest making 70K a first quarter addition and 130K a >>1st half addition. >> >>Regards, >> >>Ray >> >>----------------------------------------- >>Ray Bair >>Computing, Environment, and Life Sciences >>Argonne National Laboratory >> and the University of Chicago >>TCS Building 240, Room 4122 >>9700 South Cass Avenue >>Argonne, IL 60439 >>email: rbair(at)anl.gov >>Phone: (630)252-5751 >> >> >> >> >> >>On 11/12/15, 2:12 PM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf >>of accounts(a)lcrc.anl.gov" <allocations-admins-bounces(a)lcrc.anl.gov on >>behalf of accounts(a)lcrc.anl.gov> wrote: >> >>>Hello, >>> >>>A change in allocation has been requested: >>> >>> Requester: qiaobf (Baofu Qiao) >>> Project: DMDOHEMA_1 >>> Title: Metal Ion Transport through Nano-Structured Lipophilic >>>Systems: Atomistic MD Simulations >>> Description: In the last few months, we have performed some >>>preliminary >>>simulation runs in understanding the supra-molecular aggregate structure >>>in organic phases under the project DMDOHEMA_1 on LCRC. Some findings >>>have been unveiled, e.g., the presences of water, acid, Eu(NO3)3 all >>>affect the supra-molecular aggregate structure of extractant (i.e., >>>DMDOHEMA) in organic phased. These findings agree with the existing >>>experimental data. However, due to the small size of those simulation >>>systems, the aggregation behaviors are not converged well. Therefore, in >>>the renewal period of project DMDOHEMA_1, we are aiming to enlarge our >>>simulation boxes so that such findings can be solidified. Moreover, one >>>already finished large simulation supports that larger simulation box >>>decreases the calculated error bar of the aggregation number of >>>DMDOHEMA. >>>With the simulations on large enough simulation boxes, the effects of >>>water, acid, Eu(NO3)3 will be distinguished, which will surely provi >>> de significant insight for the rational design of higher efficient >>>extractants. Our project is expected to highly spark the development of >>>rare earth element related technologies. >>>In this project, classical molecular dynamics (MD) simulations will be >>>performed at the all-atom resolution, in addition to the concurrent >>>solvent extraction experiments at ANL. All-atom MD simulations have been >>>well proven in predicting supra-molecular aggregate structures. The open >>>source package GROMACS will be employed for the simulations. GROMACS is >>>one of the highly recommended packages for MD simulations. GROMACS has >>>been reported to be able to scale well up to around 1,000 CPU >>>processors. >>>Based on our experience on LCRC, the simulations can be LINEARLY scaled >>>up to 256 CPU cores, under which condition the simulation speed is >>>around >>>3 hours/ns for a system of the size of around 17 Ã‹ 17 Ã‹ 17 = 5000 nm3. >>>Two users will use this allocation time, Dr. Ross J. Ellis and Dr. Baofu >>>Qiao, both at the CSE division at ANL. >>>In the first phase of this project, we are studying the influence of a >>>variety of components, i.e., water, acid, Eu(NO3)3, on the aggregate >>>structures of DMDOHEMA extractants dissolved in n-heptane organic >>>phases. >>>As aforementioned, this project is currently ongoing. With the >>>allocation >>>from LCRC, we are able to collects some conclusions in the near fure. >>>In the second phase, we plan to study the effect of extractant on the >>>supra-molecula aggregate structure. The extraction of DMDBTDMA, which is >>>the preceding extractant of DMDOHEMA, will be simulated and compared >>>with >>>the simulation results of DMDOHEMA systems. According to the available >>>experimental data, the effects of some factors will be explore, such as >>>the concentration of water, the concentration of Eu(NO3)3 complexes, the >>>concentration of acidic molecule of HNO3. >>> >>> >>> >>> Current: undetermined amount >>>Justification: Table. Benchmark of the simulation speed on LCRC >>>#CPU cores 16 32 64 256 >>>Speed >>>(ns/day) 0.51 1.0 2.0 7.7 >>> >>>Based on the benchmark simulations, we can conclude that the scaling on >>>LCRC can be linearly up to at least 256 CPU cores for our simulations. >>> >>> >>> Requested: 200000 >>> >>>A specific reason has been given: >>>Dear Sir/Madam, >>>The allocation has been used out this week. I have a couple of >>>simulations to run for the present paper. Could you please provide me >>>some more allocation? Thanks a lot for your kind help! >>>best regards, >>>Baofu >>> >>>This needs to be approved and the final allocation amount decided upon. >>> >>>Thank You, >>>The LCRC Accounts System >> >>_______________________________________________ >>allocations-admins mailing list >>allocations-admins(a)lcrc.anl.gov >>https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins > >_______________________________________________ >allocations-admins mailing list >allocations-admins(a)lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

1 0