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

Re: [allocations-admins] [LCRC Accounts] Project Request: Brewer_CNT
by John Blaas 21 Oct '15

21 Oct '15

My previous email sent Monday apparently didn't go through. 50k was granted for the first half. - JB On Tue, Oct 20, 2015 at 2:48 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > What is the status of this request? > > Ray > > > > > > On 10/16/15, 12:56 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: > >>OK with me. >> >> >>Ray >> >>On 10/15/15, 3:56 PM, "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, >>> >>>They are don¹t have the HPC mindset. So their request is conservative. >>> >>>They could do a lot with good force-field and 50K core-hours. >>> >>>If they need more they could always ask. >>> >>>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: Thursday, October 15, 2015 at 3:52 PM >>>To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> >>>Subject: Re: [allocations-admins] [LCRC Accounts] Project Request: >>>Brewer_CNT >>> >>>>Looks OK, but seems like too little time to study all these systems. >>>> >>>>Ray >>>> >>>> >>>> >>>>On 10/15/15, 12:46 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 new project on the LCRC cluster has been requested. Please forward >>>>>the information on to the LCRC Allocation sub-committee. >>>>> >>>>> Applicant's name: John J. Low >>>>>Applicant's institution: ANL >>>>> Applicant's division: CLS >>>>> Project Name: Brewer_CNT >>>>> Project title: Atomistic-based modeling of carbon >>>>>nanotube-based materials >>>>> Associated funding: Brewer Science >>>>> Other Systems: Missouri State University GPU Server >>>>> Science: Results of this modeling project will help >>>>>create models for thermal interface materials based on CNTs and compare >>>>>them with traditional nano-particle materials known for high thermal >>>>>conductivity. This project involves use of modeling of fundamental >>>>>thermal conductivity properties of CNTs to better understand such >>>>>materials working mechanism with different functional groups and their >>>>>ability to maximize heat spreading. This molecular dynamic simulation >>>>>study will help establish a correlation between functionalization of >>>>>CNTs >>>>>on interfacial resistance, intrinsic tube conductivity, and intrinsic >>>>>thermal conductivity of CNTs. This MD simulation will also give a basic >>>>>understanding of the effect of functionalization on thermal performance >>>>>of CNTs. Such scientific findings will provide valuable information for >>>>>use of CNTs or CNT-based composites in electronic packaging >>>>>applications. >>>>> Project description: Description: Project to work on various >>>>>aspects >>>>>of atomistic-based modeling with emphasis on: >>>>> >>>>>1. Modeling of the thermal conductivity of CNT nano composites >>>>> >>>>>This segment of the project will focus of identifying the critical >>>>>parameters that govern the thermal conductivity of the CNT >>>>>nanocomposites >>>>>by means of molecular dynamics. >>>>> >>>>>2. Water absorption by carboxylic-functionalized CNTs >>>>> >>>>>This segment of the project will identify the varied interaction of >>>>>water >>>>>molecules with the CNT assembly which is functionalized by selected >>>>>fillers to enhance the pi-pi bonding. The modelling will be conducted >>>>>within the confinement of classical MD simulations. >>>>> >>>>>3. Effect of introducing metal particles on CNT film on moisture >>>>>sensing >>>>> >>>>>This segment of the project will identify the varied interaction of >>>>>water >>>>>molecules with the CNT assembly embedded with a selected type of metal >>>>>particles within the confinement of classical MD simulations. >>>>> Industry partnership: Non-proprietary project which involves Jim >>>>>Lamb >>>>>(U.S. citizen), Corporate Technology Fellows, Brewer Science and Apoorv >>>>>Negi (Indian citizen), Intern, Brewer Science who is a student with >>>>>Missouri State University. Brewer Science is collaborating with Dr. >>>>>Ridwan Sakidja, Prof. Missouri State University, whose student is >>>>>Apoorv. >>>>>To begin, this project will be non-proprietary. Will stay >>>>>non-proprietary >>>>>at least until the end of this year. We have been using this >>>>>university's >>>>>GPU server (thru' this professor and his student) as a collaboration. >>>>> Project URL: >>>>> Requested allocation: 50000 >>>>> Q1: 25000 >>>>> Q2: 25000 >>>>> Q3: 0 >>>>> Q4: 0 >>>>> 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 >>>> >>>>_______________________________________________ >>>>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 > > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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

20 Oct '15

What is the status of this request? Ray On 10/16/15, 12:56 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: >OK with me. > > >Ray > >On 10/15/15, 3:56 PM, "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, >> >>They are don¹t have the HPC mindset. So their request is conservative. >> >>They could do a lot with good force-field and 50K core-hours. >> >>If they need more they could always ask. >> >>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: Thursday, October 15, 2015 at 3:52 PM >>To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> >>Subject: Re: [allocations-admins] [LCRC Accounts] Project Request: >>Brewer_CNT >> >>>Looks OK, but seems like too little time to study all these systems. >>> >>>Ray >>> >>> >>> >>>On 10/15/15, 12:46 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 new project on the LCRC cluster has been requested. Please forward >>>>the information on to the LCRC Allocation sub-committee. >>>> >>>> Applicant's name: John J. Low >>>>Applicant's institution: ANL >>>> Applicant's division: CLS >>>> Project Name: Brewer_CNT >>>> Project title: Atomistic-based modeling of carbon >>>>nanotube-based materials >>>> Associated funding: Brewer Science >>>> Other Systems: Missouri State University GPU Server >>>> Science: Results of this modeling project will help >>>>create models for thermal interface materials based on CNTs and compare >>>>them with traditional nano-particle materials known for high thermal >>>>conductivity. This project involves use of modeling of fundamental >>>>thermal conductivity properties of CNTs to better understand such >>>>materials working mechanism with different functional groups and their >>>>ability to maximize heat spreading. This molecular dynamic simulation >>>>study will help establish a correlation between functionalization of >>>>CNTs >>>>on interfacial resistance, intrinsic tube conductivity, and intrinsic >>>>thermal conductivity of CNTs. This MD simulation will also give a basic >>>>understanding of the effect of functionalization on thermal performance >>>>of CNTs. Such scientific findings will provide valuable information for >>>>use of CNTs or CNT-based composites in electronic packaging >>>>applications. >>>> Project description: Description: Project to work on various >>>>aspects >>>>of atomistic-based modeling with emphasis on: >>>> >>>>1. Modeling of the thermal conductivity of CNT nano composites >>>> >>>>This segment of the project will focus of identifying the critical >>>>parameters that govern the thermal conductivity of the CNT >>>>nanocomposites >>>>by means of molecular dynamics. >>>> >>>>2. Water absorption by carboxylic-functionalized CNTs >>>> >>>>This segment of the project will identify the varied interaction of >>>>water >>>>molecules with the CNT assembly which is functionalized by selected >>>>fillers to enhance the pi-pi bonding. The modelling will be conducted >>>>within the confinement of classical MD simulations. >>>> >>>>3. Effect of introducing metal particles on CNT film on moisture >>>>sensing >>>> >>>>This segment of the project will identify the varied interaction of >>>>water >>>>molecules with the CNT assembly embedded with a selected type of metal >>>>particles within the confinement of classical MD simulations. >>>> Industry partnership: Non-proprietary project which involves Jim >>>>Lamb >>>>(U.S. citizen), Corporate Technology Fellows, Brewer Science and Apoorv >>>>Negi (Indian citizen), Intern, Brewer Science who is a student with >>>>Missouri State University. Brewer Science is collaborating with Dr. >>>>Ridwan Sakidja, Prof. Missouri State University, whose student is >>>>Apoorv. >>>>To begin, this project will be non-proprietary. Will stay >>>>non-proprietary >>>>at least until the end of this year. We have been using this >>>>university's >>>>GPU server (thru' this professor and his student) as a collaboration. >>>> Project URL: >>>> Requested allocation: 50000 >>>> Q1: 25000 >>>> Q2: 25000 >>>> Q3: 0 >>>> Q4: 0 >>>> 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 >>> >>>_______________________________________________ >>>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

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Re: [allocations-admins] Project Request: ReNiO3
by Bair, Raymond A. 20 Oct '15

20 Oct '15

Lets approve 200K for Q1 and see what happens. 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 10/19/15, 3:34 PM, "Low, John J." <jlow(a)mcs.anl.gov> wrote: >Ray, > >The DFT+U calculations are certainly doable. HSE06 is probably 10X more >expensive, which does not seem to be have accounted for in their CPU >estimate. They could complete ~10% of the proposed HSE calculations with >the requested allocation. Would that be enough for them to get a >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: "Bair, Raymond A." <rbair(a)anl.gov> >Date: Monday, October 19, 2015 at 3:21 PM >To: John Low <jlow(a)mcs.anl.gov> >Cc: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> >Subject: Re: [allocations-admins] Project Request: ReNiO3 > >>John L, >> >>Does this plan look reasonable? >> >>Ray >> >> >> >> >> >>On 10/19/15, 11:57 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf >>of John Blaas" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of >>wilshire(a)mcs.anl.gov> wrote: >> >>>As far as I can tell we made no decision on this project as it came in >>>just after the allocations meeting. >>> >>>Go ahead and grant q1? >>> >>>- JB >>> >>> >>>On Fri, Sep 25, 2015 at 6:29 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: Anh Ngo >>>> Applicant's institution: ANL >>>> Applicant's division: MSD >>>> Project Name: ReNiO3 >>>> Project title: Structural Evolution of rare earth >>>>nickelates >>>>under high pressure conditions >>>> Associated funding: BES >>>> Other Systems: >>>> Science: Rare earth nickelates with the specific >>>>formula ReNiO3, where Re is a rare earth metal, exhibits exotic >>>>physical >>>>properties and have attracted a lot of research interest. It shows a >>>>sharp insulator to metal transition, which is not well understood. >>>>Further to this, in the insulating phase Ni exhibits a complex >>>>antiferromagnetic ordering below the Néel temperature and the oxygen >>>>octahedra around Ni positions are significantly distorted, which leads >>>>to the manifestation of Jahn-Teller effect. The distinct Ni-O bond >>>>distances observed for Ni atoms also suggest the presence of a charge >>>>disproportionation effect. Computational efforts are needed to gain >>>>insight into different mechanisms of structural and electronic >>>>transitions with applied pressure. >>>> In this study, we plan to address how the structure and electronic >>>>properties of ReNiO3 change under high pressure effects. Using density >>>>functional theory and Green function calculations, we will calculate >>>>structure and spectra to compare to x-ray experiments done at the APS. >>>>We will focus on interpretation of the results that can help to >>>>better >>>>understand metal-insulator transition. >>>> >>>> This study will provide fundamental information on electronic >>>>properties of the important class of complex oxides and guide the >>>>ongoing experimental efforts at the APS. >>>> Project description: Structure optimizations of ReNiO3 (~80 >>>>atoms) >>>>with different magnetic configurations will be carried out using (2 x >>>>1x 2) bulk unit cells. By comparing different magnetic ordering >>>>energies >>>>we will conclude which configuration corresponding to the ground state >>>>energy. >>>> Once ground state structure is found we will go on to address the >>>>structural dependence of ReNiO3 under high pressure. We intend to carry >>>>out the density functional theory (DFT) calculations using the VASP >>>>package. Periodic boundary condition (PBC) will be imposed in order to >>>>maintain periodicity of the solid support. Gradient corrected PBE >>>>density functional will be used for these calculations. Those programs >>>>are currently available on Blues cluster and scale reasonably well on >>>>parallel processors. >>>> Energy optimization of ReNiO3 (~80 atoms contain 16 Ni with different >>>>spin configurations) using GGA+U takes approximately 4608 CPU hours >>>>(16*6*48) and we plan roughly 60 of such calculations. For pressure >>>>calculations, since ReNiO3 is a correlated complex oxide, we will >>>>perform density functional theory (DFT) calculations using the >>>>Heyd-Scuseria-Ernzerhof (HSE) hybrid functional and performed the >>>>atomic relaxations within the unit cells. This takes roughly 4608 CPU >>>>hours (16*6*48) and we plan to run 80 of these calculations. To >>>>investigate metal-insulator transition we plan to run additional 66 HSE >>>>calculations for the density of state (DOS) at the ambient pressures of >>>>0 GPa to 3.4 GPa. So our total request is 60*4608 + (80+66)* 4608 >>>>=949248 core hours. >>>> Industry partnership: >>>> Project URL: >>>> Requested allocation: 950000 >>>> Q1: 200000 >>>> Q2: 250000 >>>> Q3: 250000 >>>> Q4: 250000 >>>> Justification: VASP package is widely used on Blues and its >>>>scaling is well documented. >>>> 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 >> >

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Re: [allocations-admins] Project Request: ReNiO3
by Bair, Raymond A. 19 Oct '15

19 Oct '15

John L, Does this plan look reasonable? Ray On 10/19/15, 11:57 AM, "allocations-admins-bounces(a)lcrc.anl.gov on behalf of John Blaas" <allocations-admins-bounces(a)lcrc.anl.gov on behalf of wilshire(a)mcs.anl.gov> wrote: >As far as I can tell we made no decision on this project as it came in >just after the allocations meeting. > >Go ahead and grant q1? > >- JB > > >On Fri, Sep 25, 2015 at 6:29 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: Anh Ngo >> Applicant's institution: ANL >> Applicant's division: MSD >> Project Name: ReNiO3 >> Project title: Structural Evolution of rare earth nickelates >>under high pressure conditions >> Associated funding: BES >> Other Systems: >> Science: Rare earth nickelates with the specific >>formula ReNiO3, where Re is a rare earth metal, exhibits exotic physical >>properties and have attracted a lot of research interest. It shows a >>sharp insulator to metal transition, which is not well understood. >>Further to this, in the insulating phase Ni exhibits a complex >>antiferromagnetic ordering below the Néel temperature and the oxygen >>octahedra around Ni positions are significantly distorted, which leads >>to the manifestation of Jahn-Teller effect. The distinct Ni-O bond >>distances observed for Ni atoms also suggest the presence of a charge >>disproportionation effect. Computational efforts are needed to gain >>insight into different mechanisms of structural and electronic >>transitions with applied pressure. >> In this study, we plan to address how the structure and electronic >>properties of ReNiO3 change under high pressure effects. Using density >>functional theory and Green function calculations, we will calculate >>structure and spectra to compare to x-ray experiments done at the APS. >>We will focus on interpretation of the results that can help to better >>understand metal-insulator transition. >> >> This study will provide fundamental information on electronic >>properties of the important class of complex oxides and guide the >>ongoing experimental efforts at the APS. >> Project description: Structure optimizations of ReNiO3 (~80 atoms) >>with different magnetic configurations will be carried out using (2 x >>1x 2) bulk unit cells. By comparing different magnetic ordering energies >>we will conclude which configuration corresponding to the ground state >>energy. >> Once ground state structure is found we will go on to address the >>structural dependence of ReNiO3 under high pressure. We intend to carry >>out the density functional theory (DFT) calculations using the VASP >>package. Periodic boundary condition (PBC) will be imposed in order to >>maintain periodicity of the solid support. Gradient corrected PBE >>density functional will be used for these calculations. Those programs >>are currently available on Blues cluster and scale reasonably well on >>parallel processors. >> Energy optimization of ReNiO3 (~80 atoms contain 16 Ni with different >>spin configurations) using GGA+U takes approximately 4608 CPU hours >>(16*6*48) and we plan roughly 60 of such calculations. For pressure >>calculations, since ReNiO3 is a correlated complex oxide, we will >>perform density functional theory (DFT) calculations using the >>Heyd-Scuseria-Ernzerhof (HSE) hybrid functional and performed the >>atomic relaxations within the unit cells. This takes roughly 4608 CPU >>hours (16*6*48) and we plan to run 80 of these calculations. To >>investigate metal-insulator transition we plan to run additional 66 HSE >>calculations for the density of state (DOS) at the ambient pressures of >>0 GPa to 3.4 GPa. So our total request is 60*4608 + (80+66)* 4608 >>=949248 core hours. >> Industry partnership: >> Project URL: >> Requested allocation: 950000 >> Q1: 200000 >> Q2: 250000 >> Q3: 250000 >> Q4: 250000 >> Justification: VASP package is widely used on Blues and its >>scaling is well documented. >> 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

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Re: [allocations-admins] [LCRC Accounts] Project Request: ReNiO3
by John Blaas 19 Oct '15

19 Oct '15

As far as I can tell we made no decision on this project as it came in just after the allocations meeting. Go ahead and grant q1? - JB On Fri, Sep 25, 2015 at 6:29 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: Anh Ngo > Applicant's institution: ANL > Applicant's division: MSD > Project Name: ReNiO3 > Project title: Structural Evolution of rare earth nickelates under high pressure conditions > Associated funding: BES > Other Systems: > Science: Rare earth nickelates with the specific formula ReNiO3, where Re is a rare earth metal, exhibits exotic physical properties and have attracted a lot of research interest. It shows a sharp insulator to metal transition, which is not well understood. Further to this, in the insulating phase Ni exhibits a complex antiferromagnetic ordering below the Néel temperature and the oxygen octahedra around Ni positions are significantly distorted, which leads to the manifestation of Jahn-Teller effect. The distinct Ni-O bond distances observed for Ni atoms also suggest the presence of a charge disproportionation effect. Computational efforts are needed to gain insight into different mechanisms of structural and electronic transitions with applied pressure. > In this study, we plan to address how the structure and electronic properties of ReNiO3 change under high pressure effects. Using density functional theory and Green function calculations, we will calculate structure and spectra to compare to x-ray experiments done at the APS. We will focus on interpretation of the results that can help to better understand metal-insulator transition. > > This study will provide fundamental information on electronic properties of the important class of complex oxides and guide the ongoing experimental efforts at the APS. > Project description: Structure optimizations of ReNiO3 (~80 atoms) with different magnetic configurations will be carried out using (2 x 1x 2) bulk unit cells. By comparing different magnetic ordering energies we will conclude which configuration corresponding to the ground state energy. > Once ground state structure is found we will go on to address the structural dependence of ReNiO3 under high pressure. We intend to carry out the density functional theory (DFT) calculations using the VASP package. Periodic boundary condition (PBC) will be imposed in order to maintain periodicity of the solid support. Gradient corrected PBE density functional will be used for these calculations. Those programs are currently available on Blues cluster and scale reasonably well on parallel processors. > Energy optimization of ReNiO3 (~80 atoms contain 16 Ni with different spin configurations) using GGA+U takes approximately 4608 CPU hours (16*6*48) and we plan roughly 60 of such calculations. For pressure calculations, since ReNiO3 is a correlated complex oxide, we will perform density functional theory (DFT) calculations using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional and performed the atomic relaxations within the unit cells. This takes roughly 4608 CPU hours (16*6*48) and we plan to run 80 of these calculations. To investigate metal-insulator transition we plan to run additional 66 HSE calculations for the density of state (DOS) at the ambient pressures of 0 GPa to 3.4 GPa. So our total request is 60*4608 + (80+66)* 4608 =949248 core hours. > Industry partnership: > Project URL: > Requested allocation: 950000 > Q1: 200000 > Q2: 250000 > Q3: 250000 > Q4: 250000 > Justification: VASP package is widely used on Blues and its scaling is well documented. > 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

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Re: [allocations-admins] [LCRC Accounts] Yearly Allocation Request for SHARP_ARC
by John Blaas 19 Oct '15

19 Oct '15

Just received their report so granted 150k for the first quarter. - JB On Fri, Oct 9, 2015 at 1:43 PM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > Looking at their usage last year, an appropriate Q1 amount seems to be > 150K. Then we could add it to the list for Q2 decision at the next > meeting. > > Ray > > > > > On 10/9/15, 11:07 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 yearly allocation for the LCRC cluster has been requested with the >>following updated information: >> >>Submitter/PI: Yiqi Yu >>Project Name: SHARP_ARC >>Division: NE, MCS >>Project title: Multi-physics Simulation of SFR Core Radial Expansion >>with SHARP >>Associated funding: DOE-NE Advanced Reactor Concepts >>Other Systems: NE Division clusters, MCS Cosmea cluster >>Science: Sodium-cooled fast-spectrum nuclear reactors (SFRs), when >>compared to water-cooled reactors for commercial electric generation in >>the U.S., have demonstrated a superior capability to effectively utilize >>nuclear fuel, reduce the radiotoxicity of the associated used fuel, and >>reduce the time required to isolate the associated nuclear waste from the >>biosphere from many millennia to a couple centuries. Argonne¹s SFR >>concepts rely on passive feedbacks for reactor safety. The reactor >>should remain safe even during highly unlikely scenarios for long periods >>of time without the need for human intervention. By careful design >>choices, any disturbance in the reactor operation that causes the nuclear >>fuel and coolant to heat up should cause decrease the nuclear fission >>reaction rates and cause the reactor to shut itself down. The heat >>generated by radionuclide decay can be then be removed by natural >>circulation of the coolant. >> >>One mechanism by which the reactor shuts itself down is radial core >>expansion: as the structural support materials heat and expand, the core >>grows wider and neutrons tend to leak outside the core rather than being >>absorbed by the fuel inside the core. Simulating this phenomenon requires >>multi-physics analysis: neutron transport, fluid dynamics and heat >>transfer, and structural mechanics. Conventional approaches employ a >>multi-step process for integrating these physics, and the fluid and >>structural mechanics calculations are conventionally 1-D. >> >>In FY14,we successfully performed first-of-a-kind simulations with the >>SHARP toolkit, including multigroup neutron transport with PROTEUS, >>computational fluid dynamics simulations with Nek5000, and finite-element >>based structural mechanics with DIABLO. These physics codes were >>integrated to predict the reactor¹s response to the deforming geometry. >>In FY15, we improved upon our demonstrated modeling capability with >>SHARP, and begin to address validation issues. In FY16,We will implant >>our new model in SHARP and >>apply SHARP for different multi-physics problems. >> >>Project description: SHARP is a subset project under Nuclear Energy >>Advanced Modeling and Simulation (NEAMS), which aims at developing a >>versatile tool being developed for integrated multi-physics simulation >>capability for the design and analysis of future-generation nuclear power >>plants and for modeling the core of a wide variety of reactor types under >>various scenarios. For some scenario, it is necessary to perform coupled >>neutronic, structural mechanics and thermal-hydraulic calculations, such >>as radial core expansion. The primary driver for radial core expansion is >>the thermal expansion of the assembly ducts and their contact and >>interaction with other assemblies, load pads and restraint rings. The >>structures internal to the assembly are usually ignored and are assumed >>to slide with regards to the duct. However, CFD simulation requires >>considerable computational cost. Applying a porous media model whose >>solution requires less computational time to calculate the duct wall >> temperature distribution in wire wrap fuel rod assemblies became a >>better choice. The code PROTEOUS, Nek5000 and Diablo will be used for the >>project. A demonstrational calculation has been performed on LCRC.The >>expected number of this project is around 15. >>Industry partnership: >>Project URL: >>http://energy.gov/ne/advanced-modeling-simulation/advanced-nuclear-reactor >>s >>Current FY Hours Used: undetermined amount >> >>New FY Requested allocation: 800000 >> Q1: 200000 >> Q2: 200000 >> Q3: 200000 >> Q4: 200000 >> >>Justification: Nek5000 and PROTEOUS-SN used in this project both have >>good scalability. PROTEUS-SN¹s parallel methodology permits the efficient >>decomposition of the problem by both space and angle, permitting large >>problems to run efficiently on hundreds of thousands of cores. PROTEUS-SN >>can also be used in serial or on smaller compute clusters (10¹s to 100¹s >>of cores) for smaller homogenized problems.Nek5000 can even scale to > >>290,000 processors. >>Storage requirements: 4 TB would provide convenience, considering the >>relatively large number of collaborators working simultaneously. >> >>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

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Re: [allocations-admins] [LCRC Accounts] Project Request: ATLAS
by John Blaas 19 Oct '15

19 Oct '15

Project Active and allocation granted. - JB On Mon, Oct 12, 2015 at 10:54 AM, Bair, Raymond A. <rbair(a)anl.gov> wrote: > This seems like a reasonable request. We could approve the 100K for Q1 and > the Committee would make the decision for Q2. > > 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 10/12/15, 10:36 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 new project on the LCRC cluster has been requested. Please forward >>the information on to the LCRC Allocation sub-committee. >> >> Applicant's name: Thomas LeCompte >>Applicant's institution: ANL >> Applicant's division: HEP >> Project Name: ATLAS >> Project title: Using LCRC Resources for Analysis of ATLAS LHC >>Data >> Associated funding: DOE Office of High Energy Physics >> Other Systems: Local cluster, 15 machines 240 cores (2M hours) >>ALCF, 60M hours >>NERSC, 16M hours >> Science: We would like to use Blues for the final >>analysis phase - mostly limit setting - for data from the ATLAS >>experiment at the Large Hadron Collider. >> >>ATLAS has published 432 papers since 2009, generating just under 40,000 >>citations. About half of these papers are searches for new phenomena >>(and would have one or more exclusion curves) and the ANL group plays a >>major role in perhaps 20% of those. The scientific impact is quite large. >> >> >> Project description: In general, this kind of limit setting uses >>"Toy Monte Carlos" - a model with a given set of parameters is run many >>times, the fraction of times the run "looks like the data" is recorded, >>and the parameter set accepted or rejected because of this. Then the >>next set is tested, and so on. >> >>We have done similar things before at ALCF, but this code performs well >>at the scale of hundreds of ranks, but not thousands: it's really not >>optimal for the leadership-class computers. Typically each core will >>take one model (and its associated set of parameters) and test its >>compatibility with the data. Based on these outcomes, an exclusion curve >>is created and ultimately published. >> >>Based on the LCF experience, we expect a typical "campaign" to be 20 jobs >>of 3 hours and 1000 cores, or some variant of this, like 40 jobs of 3 >>hours and 500 cores. An allocation of 400,000 hours would be adequate to >>do this several times over the course of a year. It is possible that as >>we learn to use this, we may come back and request more as we go. In >>particular, we are interested in using adaptive meshes to set these >>limits. This should be slightly faster than what we are doing, but if it >>catches on, we will be doing more of these exclusions. In any event, we >>will get back to you if this is over-successful. >> >> Industry partnership: >> Project URL: >> Requested allocation: 400000 >> Q1: 100000 >> Q2: 100000 >> Q3: 100000 >> Q4: 100000 >> Justification: We are under the threshold now, but based on >>LCF experience, we expect scaling to this degree. >> Storage requirements: 1 TB is fine; if this is not true in the >>future, we will be in touch. >> >> >>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 > > _______________________________________________ > allocations-admins mailing list > allocations-admins(a)lcrc.anl.gov > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins -- John Blaas Sr HPC Systems Administrator Computing, Environment and Life Sciences Building 240, 2141 9700 South Cass Avenue Argonne National Laboratory Argonne, IL 60439. 630-252-1177

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Re: [allocations-admins] [LCRC Accounts] Project Request: Brewer_CNT
by Bair, Raymond A. 16 Oct '15

16 Oct '15

OK with me. Ray On 10/15/15, 3:56 PM, "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, > >They are don¹t have the HPC mindset. So their request is conservative. > >They could do a lot with good force-field and 50K core-hours. > >If they need more they could always ask. > >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: Thursday, October 15, 2015 at 3:52 PM >To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> >Subject: Re: [allocations-admins] [LCRC Accounts] Project Request: >Brewer_CNT > >>Looks OK, but seems like too little time to study all these systems. >> >>Ray >> >> >> >>On 10/15/15, 12:46 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 new project on the LCRC cluster has been requested. Please forward >>>the information on to the LCRC Allocation sub-committee. >>> >>> Applicant's name: John J. Low >>>Applicant's institution: ANL >>> Applicant's division: CLS >>> Project Name: Brewer_CNT >>> Project title: Atomistic-based modeling of carbon >>>nanotube-based materials >>> Associated funding: Brewer Science >>> Other Systems: Missouri State University GPU Server >>> Science: Results of this modeling project will help >>>create models for thermal interface materials based on CNTs and compare >>>them with traditional nano-particle materials known for high thermal >>>conductivity. This project involves use of modeling of fundamental >>>thermal conductivity properties of CNTs to better understand such >>>materials working mechanism with different functional groups and their >>>ability to maximize heat spreading. This molecular dynamic simulation >>>study will help establish a correlation between functionalization of >>>CNTs >>>on interfacial resistance, intrinsic tube conductivity, and intrinsic >>>thermal conductivity of CNTs. This MD simulation will also give a basic >>>understanding of the effect of functionalization on thermal performance >>>of CNTs. Such scientific findings will provide valuable information for >>>use of CNTs or CNT-based composites in electronic packaging >>>applications. >>> Project description: Description: Project to work on various >>>aspects >>>of atomistic-based modeling with emphasis on: >>> >>>1. Modeling of the thermal conductivity of CNT nano composites >>> >>>This segment of the project will focus of identifying the critical >>>parameters that govern the thermal conductivity of the CNT >>>nanocomposites >>>by means of molecular dynamics. >>> >>>2. Water absorption by carboxylic-functionalized CNTs >>> >>>This segment of the project will identify the varied interaction of >>>water >>>molecules with the CNT assembly which is functionalized by selected >>>fillers to enhance the pi-pi bonding. The modelling will be conducted >>>within the confinement of classical MD simulations. >>> >>>3. Effect of introducing metal particles on CNT film on moisture sensing >>> >>>This segment of the project will identify the varied interaction of >>>water >>>molecules with the CNT assembly embedded with a selected type of metal >>>particles within the confinement of classical MD simulations. >>> Industry partnership: Non-proprietary project which involves Jim >>>Lamb >>>(U.S. citizen), Corporate Technology Fellows, Brewer Science and Apoorv >>>Negi (Indian citizen), Intern, Brewer Science who is a student with >>>Missouri State University. Brewer Science is collaborating with Dr. >>>Ridwan Sakidja, Prof. Missouri State University, whose student is >>>Apoorv. >>>To begin, this project will be non-proprietary. Will stay >>>non-proprietary >>>at least until the end of this year. We have been using this >>>university's >>>GPU server (thru' this professor and his student) as a collaboration. >>> Project URL: >>> Requested allocation: 50000 >>> Q1: 25000 >>> Q2: 25000 >>> Q3: 0 >>> Q4: 0 >>> 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 >> >>_______________________________________________ >>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

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Re: [allocations-admins] [LCRC Accounts] Project Request: Brewer_CNT
by Low, John J. 15 Oct '15

15 Oct '15

Ray, They are don’t have the HPC mindset. So their request is conservative. They could do a lot with good force-field and 50K core-hours. If they need more they could always ask. 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: Thursday, October 15, 2015 at 3:52 PM To: LCRC Allocations Admins <allocations-admins(a)lcrc.anl.gov> Subject: Re: [allocations-admins] [LCRC Accounts] Project Request: Brewer_CNT >Looks OK, but seems like too little time to study all these systems. > >Ray > > > >On 10/15/15, 12:46 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 new project on the LCRC cluster has been requested. Please forward >>the information on to the LCRC Allocation sub-committee. >> >> Applicant's name: John J. Low >>Applicant's institution: ANL >> Applicant's division: CLS >> Project Name: Brewer_CNT >> Project title: Atomistic-based modeling of carbon >>nanotube-based materials >> Associated funding: Brewer Science >> Other Systems: Missouri State University GPU Server >> Science: Results of this modeling project will help >>create models for thermal interface materials based on CNTs and compare >>them with traditional nano-particle materials known for high thermal >>conductivity. This project involves use of modeling of fundamental >>thermal conductivity properties of CNTs to better understand such >>materials working mechanism with different functional groups and their >>ability to maximize heat spreading. This molecular dynamic simulation >>study will help establish a correlation between functionalization of CNTs >>on interfacial resistance, intrinsic tube conductivity, and intrinsic >>thermal conductivity of CNTs. This MD simulation will also give a basic >>understanding of the effect of functionalization on thermal performance >>of CNTs. Such scientific findings will provide valuable information for >>use of CNTs or CNT-based composites in electronic packaging applications. >> Project description: Description: Project to work on various aspects >>of atomistic-based modeling with emphasis on: >> >>1. Modeling of the thermal conductivity of CNT nano composites >> >>This segment of the project will focus of identifying the critical >>parameters that govern the thermal conductivity of the CNT nanocomposites >>by means of molecular dynamics. >> >>2. Water absorption by carboxylic-functionalized CNTs >> >>This segment of the project will identify the varied interaction of water >>molecules with the CNT assembly which is functionalized by selected >>fillers to enhance the pi-pi bonding. The modelling will be conducted >>within the confinement of classical MD simulations. >> >>3. Effect of introducing metal particles on CNT film on moisture sensing >> >>This segment of the project will identify the varied interaction of water >>molecules with the CNT assembly embedded with a selected type of metal >>particles within the confinement of classical MD simulations. >> Industry partnership: Non-proprietary project which involves Jim Lamb >>(U.S. citizen), Corporate Technology Fellows, Brewer Science and Apoorv >>Negi (Indian citizen), Intern, Brewer Science who is a student with >>Missouri State University. Brewer Science is collaborating with Dr. >>Ridwan Sakidja, Prof. Missouri State University, whose student is Apoorv. >>To begin, this project will be non-proprietary. Will stay non-proprietary >>at least until the end of this year. We have been using this university's >>GPU server (thru' this professor and his student) as a collaboration. >> Project URL: >> Requested allocation: 50000 >> Q1: 25000 >> Q2: 25000 >> Q3: 0 >> Q4: 0 >> 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 > >_______________________________________________ >allocations-admins mailing list >allocations-admins(a)lcrc.anl.gov >https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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Re: [allocations-admins] [LCRC Accounts] Project Request: Brewer_CNT
by Bair, Raymond A. 15 Oct '15

15 Oct '15

Looks OK, but seems like too little time to study all these systems. Ray On 10/15/15, 12:46 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 new project on the LCRC cluster has been requested. Please forward >the information on to the LCRC Allocation sub-committee. > > Applicant's name: John J. Low >Applicant's institution: ANL > Applicant's division: CLS > Project Name: Brewer_CNT > Project title: Atomistic-based modeling of carbon >nanotube-based materials > Associated funding: Brewer Science > Other Systems: Missouri State University GPU Server > Science: Results of this modeling project will help >create models for thermal interface materials based on CNTs and compare >them with traditional nano-particle materials known for high thermal >conductivity. This project involves use of modeling of fundamental >thermal conductivity properties of CNTs to better understand such >materials working mechanism with different functional groups and their >ability to maximize heat spreading. This molecular dynamic simulation >study will help establish a correlation between functionalization of CNTs >on interfacial resistance, intrinsic tube conductivity, and intrinsic >thermal conductivity of CNTs. This MD simulation will also give a basic >understanding of the effect of functionalization on thermal performance >of CNTs. Such scientific findings will provide valuable information for >use of CNTs or CNT-based composites in electronic packaging applications. > Project description: Description: Project to work on various aspects >of atomistic-based modeling with emphasis on: > >1. Modeling of the thermal conductivity of CNT nano composites > >This segment of the project will focus of identifying the critical >parameters that govern the thermal conductivity of the CNT nanocomposites >by means of molecular dynamics. > >2. Water absorption by carboxylic-functionalized CNTs > >This segment of the project will identify the varied interaction of water >molecules with the CNT assembly which is functionalized by selected >fillers to enhance the pi-pi bonding. The modelling will be conducted >within the confinement of classical MD simulations. > >3. Effect of introducing metal particles on CNT film on moisture sensing > >This segment of the project will identify the varied interaction of water >molecules with the CNT assembly embedded with a selected type of metal >particles within the confinement of classical MD simulations. > Industry partnership: Non-proprietary project which involves Jim Lamb >(U.S. citizen), Corporate Technology Fellows, Brewer Science and Apoorv >Negi (Indian citizen), Intern, Brewer Science who is a student with >Missouri State University. Brewer Science is collaborating with Dr. >Ridwan Sakidja, Prof. Missouri State University, whose student is Apoorv. >To begin, this project will be non-proprietary. Will stay non-proprietary >at least until the end of this year. We have been using this university's >GPU server (thru' this professor and his student) as a collaboration. > Project URL: > Requested allocation: 50000 > Q1: 25000 > Q2: 25000 > Q3: 0 > Q4: 0 > 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

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