August 2012 - Allocations-admins - mailman3.cels.anl.gov

New LCRC report submitted for XRayFuelSpray
by support＠lcrc.anl.gov 24 Aug '12

24 Aug '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=XRayFuelSpray

1 0

[LCRC Accounts] Yearly Allocation Request from anl-dcc
by accounts＠lcrc.anl.gov 24 Aug '12

24 Aug '12

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Tsung-Shung Lee Project Name: anl-dcc Division: PHY Project title: Dynamical coupled-channel analysis of hadrons at Argonne Associated funding: DOE Other Systems: NERSC Science: This project will develop theoretical approaches for studying the spectrum and structure of excited nucleons states, and hybird and exotic mesons within the fundamental theory of strong interaction; Quantum Chromodynamics (QCD). The results will provide information for advancing our understanding of strong interactions and structure of visible matter in universe. This is part of ANL's effort to achieve a DOE milestone HP7 by 2013. The constructed hadron reaction models will then be used to investigate the meson-nucleus bound states due to the color field of QCD. The predicted cross sections will guide the experiments to be performed by Argonne medium energy group at Jefferson Laboratory in 2014. Project description: The project will develop hadron reaction models by performing calculations to fit the world data of meson production reactions on the nucleon. The computations involve solving a large set of coupled-channel integral equations and searching for parameters of the models by chi-square minimization using MINUIT. The calculations account for eight meson-baryon channels and five meson-meson channels. Large complex-matrix (1000 by 1000) need to be inverted many times in chi**2-fit to very extensive data (about 100,000 data points) . Standard fortran codes have been developed to perform parallel computation with Fusion. The codes have been well tested and have performed very well at Fusion and NERSC in the past two years . The project will have 5 members Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 490000 Q1: 70000 Q2: 150000 Q3: 150000 Q4: 120000 Justification: Thank You, The LCRC Accounts System

1 0

New LCRC report submitted for cfd_rcmmodeling
by support＠lcrc.anl.gov 24 Aug '12

24 Aug '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=cfd_rcmmodeli…

1 0

[LCRC Accounts] Yearly Allocation Request from uncertainty-climate
by accounts＠lcrc.anl.gov 23 Aug '12

23 Aug '12

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Emil M Constantinescu Project Name: uncertainty-climate Division: MCS Project title: Uncertainty in weather forecasting for energy systems Associated funding: Other Systems: NFS @ MCS Science: The theoretical part of the project consists in developing uncertainty models for numerical weather and climate prediction systems for use in the operation and planning of energy systems. Fusion is used to run several scenarios and obtain forecasts and ensemble-based uncertainty information about ambient variables by running weather/climate simulation codes. We also perform adjoint sensitivity analyses that indicate suitable locations for meteorological sensor siting. This information is used in energy management applications such as stochastic optimization control loops that provides optimal operational point for energy systems. A secondary objective is to develop robust data assimilation methods (i.e., correct model predictions with observations) in order to calibrate weather and climate forecasts for effective operation and planning of energy systems. Project description: FY 2013: We plan to develop a real-time forecast strategy - the main problem we had last year was the queuing time b/c we required the simulations to start immediately. We refocused the research scope so that is no longer necessary. We need to recast a python set of routines as now we are using Matlab. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 300000 Q1: 75000 Q2: 75000 Q3: 75000 Q4: 75000 Justification: Thank You, The LCRC Accounts System

1 0

[LCRC Accounts] Yearly Allocation Request from UQCLM
by accounts＠lcrc.anl.gov 23 Aug '12

23 Aug '12

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Emil M Constantinescu Project Name: UQCLM Division: MCS Project title: Uncertainty Quantification for Land Model in Climate Science Associated funding: Climate Science for a Sustainable Energy Future; PI: Emil Constantinescu; site PI: Ian Foster Other Systems: Science: In this project we study uncertainty quantification (UQ) methods applied to Community Land Model (CLM). CLM is the land model for the Community Earth System Model (CESM) and the Community Atmosphere Model (CAM). It consists of several sets of large and nonlinear complex systems. We aim to develop intrusive uncertainty quantification methods and to demonstrate their computational advantage over a differentiated version of CLM with automatic differentiation (OpenAD) which will open the way for gradient-based optimization for calibration in land testbed. Project description: FY 2013: We plan to run the recently developed parallel MCMC strategies. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Thank You, The LCRC Accounts System

1 0

[LCRC Accounts] Yearly Allocation Request from MnO2_interfaces
by accounts＠lcrc.anl.gov 23 Aug '12

23 Aug '12

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Roy Benedek Project Name: MnO2_interfaces Division: CSE Project title: Dynamical simulation of structure and reactions at alpha-MnO2-electrolyte interfaces Associated funding: Grand Challenge LDRD on Li-air battery development; EFRC: Center for Electrical Energy Storage – Tailored Interfaces Other Systems: Science: Li-air batteries are presently under intense investigation to determine whether the tantalizing prospect they offer of high capacities and high energy densities can be realized in practice. A major obstacles is the large over-voltages required for the charge step (delithiation) reactions, for example, the oxidation of lithium peroxide, to obtain lithium ions, oxygen gas, etc. The rare-event simulations performed in this work are intended to reveal atomic scale mechanisms as well as activation energies that determine the kinetics of the charge step, in the presence of electrolytes, such as 1NM3, under experimental investigation. Project description: During the charge step of Li-air battery operation, both Li-ion desorption and oxygen molecule dissolution from lithium peroxide at the cathode are thought to occur. In general, the activation energies for these processes depend on the structure of the lithium peroxide, and interactions of the dissolving species with the (organic) electrolyte, and are poorly known. Constrained first principles MD simulations will be performed in this work to understand better the atomic-scale processes that occur during the charge step, and to estimate the relevant activation energies. In work described in the Progress Report for this project, simulations were performed to equilibrate a non-crystalline lithium peroxide cluster embedded into a 1NM3 solvent bath. We take this system to be representative of the fully discharged state of the battery for the chosen solvent, and is the reference state from which we address Li-ion desorption and oxygen-molecule dissolution fro m Li peroxide. Simulations will be performed for both salted and unsalted electrolyte solvents. Our intention is to simulate the charge process for at least two different solvents, 1NM3, and tetraglyme, both of which are known experimentally to be relatively stable during battery cycling. Another issue that we would like to explore is the possible catalytic role of nanoporous gold, which has received recent experimental attention Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Thank You, The LCRC Accounts System

1 0

[LCRC Accounts] Yearly Allocation Request from EP_SNF_LLFP
by accounts＠lcrc.anl.gov 23 Aug '12

23 Aug '12

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Yousry Gohar Project Name: EP_SNF_LLFP Division: NE Project title: Energy Production from Spent Nuclear Fuels and Transmutation of Long-Lived Fission Products Associated funding: LDRD Other Systems: The computer clusters of the nuclear engineering division Science: The objective is to characterize and to develop this innovative energy system, determine its performance and define the required R-and-D based on the obtained results. System studies, neutronics, thermal hydraulics, and chemical engineering analyses will be performed. Argonne computer clusters will be utilized for performing these activities. Detailed analyses will be carried out to determine the performance of different nuclear fuel cycles including three-dimensional Monte Carlo neutronics calculations, transmutation analyses, and material flow streams. Project description: US commercial spent nuclear fuel (SNF) inventories continue to increase (currently at 60,000 MT and growing by about 2,000 MT per year). As SNF contains approximately 1% transuranics, a system based on an accelerator or a fusion driver surround by a subcritical blanket could be utilized to generate energy from the SNF (over 50 GWt of power per year for 30 years from the 600 MT of transuranics of the inventory expected by 2015). Since the proposed fusion burner systems is based on existing, proven technology, it is possible to deploy such systems in the near-term, which would provide source of energy and also help in disposing of SNF. A subcritical liquid blanket based on demonstrated technologies is considered, thus eliminating the need for developing or testing solid fuel forms (rods, pellets, or particles) containing transuranics. Further, such a fission system has economic, safety and operational advantages. Finally, the cost of this system overa ll should be relatively low compared to other similar options. The first proposed system uses fusion neutrons (14.1 MeV neutrons from Deuterium-Tritium interactions) or spallation neutrons (1 GeV protons beam interacting with lead-bismuth eutectic or liquid lead) to generate energy from the transuranics and transmute the long-lived fission products. The power of the accelerator and fusion driver are in the range of 10 to 50 MW, which is comparable to fusion devices that have operated around the world, such as TFTR in the US and JET in Europe. In comparison, the International Thermonuclear Experimental Reactor (ITER) is designed for more than 500 MWt. The fusion driver would have a Q less than 1.0 (Q is the ratio of the generated fusion power to the input power utilized for operating the D-T plasma). The input power is very small and it is less than 1.6% of the electrical power generated. The second proposed system uses a 25 MW proton beam with proton interacting with lead-bismuth eutectic or liquid lead for spallation reactions. The generated neutrons drive a subcritical assembly for transmuting the transuranics and generation energy. The subcritical blanket is simultaneously capable of utilizing the transuranic elements for energy production and transmuting the long-lived fission products as it takes advantage of the fast neutron spectrum. Such a spectrum has numerous neutronics advantages relative to a thermal neutron spectrum, including its high fission reaction rate per neutron, efficient neutron multiplication and utilization, good neutron economy in the presence of fission products, and lower probabilities for generating higher actinides. The use of a liquid blanket (molten salts or liquid metals) allows for optimizing the power output from the transuranic elements by allowing the transuranic elements to be continuously mixed and their concentration adjusted during operation. In addition, chemistry control during operation can help increase the neutron utilization. In FY12, an approach was determined based the physics analyses. This approach will examined in details during FY13 and the engineering requirements will be included. Such work will require several iterations between the physics and the engineering analyses. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Thank You, The LCRC Accounts System

1 0

[LCRC Accounts] Yearly Allocation Request from MCA_ADSS
by accounts＠lcrc.anl.gov 23 Aug '12

23 Aug '12

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Yousry Gohar Project Name: MCA_ADSS Division: NE Project title: Monte Carlo Analysis of Accelerator Driven Subcritical Systems Associated funding: National Nuclear Security Administration DOE Other Systems: The clusters of the nuclear engineering division Science: This project models and analyzes the nuclear and the reactor physics of accelerator driven systems using Monte Carlo techniques. Proton, deuteron, or electron beams with target assemblies are used to generate neutron sources for driving subcritical assemblies. Three-dimensional geometrical models have been developed for the target and the subcritical assemblies for performing the analysis using the MCNP/MCNPX/MCB Monte Carlo computer codes. Static and dynamic analyses will be carried out to characterize the system performance and understand the governing physics. Charged particles, photons, and neutrons will be transported and energy deposition will be calculated. The obtained results will be compared with experimental measurements. Analyses will be performed to develop methodologies to determine the system subcriticality level and to develop system control methods. In addition, Transuric transmutation studies will be carried out utilizing the generated. Project description: The project investigates the physics and the characteristics of three types of accelerator driven systems. The first system uses deuteron beam with deuteron or tritium targets for generating 2.5 or 14 MeV neutrons, respectively, for driving a subcritical assembly. This system will be modeled and characterized using MCNP/MCNPX/MCB Monte Carlo transport computer codes. The intention is to understand the physics of the driven subcritical assembly, the coupling between the deuteron beam and the subcritical assembly, the dynamic behavior of the system. The analytical results will be compared with the experimental measurements for different fuel designs. Different methodologies will be developed and compared to predict the subcriticality level of the system and to control the operation of the subcritical assembly. The second system uses electron beam with high atomic number material (tungsten or uranium) for generating a neutron source for driving a subc ritical assembly. The beam power is about 100 KW and the electron energy is 100 MeV. The system power is about 300 KW. The subcritical assembly has 0.98 Keff. This facility will have a maximum neutron flux of about 4 x 10**13 n/cm**2.s. A facility configuration will be developed and analyzed. It will be investigated for producing medical isotopes, generating cold neutron source, and performing physics experiments. The third system utilizes 1 GeV proton beam with high atomic number materials (lead-bismuth Eutectic or Tungsten) to generate neutron through spallation reaction. The generated neutrons will be used for transuranic transmutation studies. MPI is used for the Monte Carlo analyses with more than 90% efficiency for up to 200 CPUs on Fusion. Six ANL members will utilize the Fusion resources for this project. In FY13, experimental results will compared with simulation results for different subcritical assembly configurations. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Thank You, The LCRC Accounts System

1 0

[LCRC Accounts] Yearly Allocation Request from Cat_Biomass
by accounts＠lcrc.anl.gov 23 Aug '12

23 Aug '12

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Rajeev Surendran Assary Project Name: Cat_Biomass Division: MSD Project title: Computational Studies of Biomass Catalysis Associated funding: BES Other Systems: CNM Argonne, Blue Gene/P Argonne Science: This work will be done as part of the new Energy Frontier Research center at Argonne and will be done in close collaboration with the experimental part of the Center involving researchers from Argonne, Northwestern University, Purdue University, and the University of Wisconsin. Efficient chemical transformation of biomass is essential to produce sustainable energy and industrial chemicals. Industrial level chemical conversion of naturally abundant sugar molecules to alternative fuel precursor chemicals (hydroxyl-methyl-furfural, γ-valero-lactone, levulinic acid) require accurate molecular level understanding of reaction energetics and kinetics. High-level quantum chemical methods can provide accurate energetics for important chemical transformations of sugar molecules and assist experimental efforts for efficient production of alternative fuels and fuel precursors. Kinetics and thermodynamics of complex sugar decomposition pattern is another area of huge importance that requires fundamental understanding to limit undesired reactions. Due to development of fast computers and reliable, accurate computational methods now allows us to compute the energetics of many important reactions in the Biomass conversion. Micro-kinetic modeling of various reactio ns based from accurate ab-initio calculations is another useful area and need a great deal of computational studies. Industrial level chemical transformation of biomass to useful chemicals requires sustainable, efficient and economical catalysts and this require design of multifunctional catalysts. Mineral or Lewis acid catalyzed reaction is envisioned for the conversion of glucose to hydroxy-methyl-furfural, levulinic acid, γ-valero-lactone and this require detailed understanding of possible reactions of sugar molecules with a variety of acid sites and elucidation of reaction mechanisms Computational modeling of catalyst design, binding modes of sugar molecules and reaction sequences are essential to compliment experimental efforts towards an industrial level biomass conversion Project description: Biomass has the potential to become a sustainable precursor to industrial chemicals and transportation fuels, hence reducing the dependency of fossil fuels and petroleum derivatives. Acid catalyzed dehydration is widely used method to produce platform chemicals such as furfural (FF), predominantly from C5 sugars, hydroxy-methyl-furfural (HMF), from C6 sugars, and levulinic acid/ethyl levulinate (LA/EL), from C5 or C6 sugars. The hydrogen content in these platform chemicals are relatively smaller than their parent sugar molecules due to the removal of water molecules, and the dehydration reactions results in the formation of chemically stable keto (-C=O) compounds (for example, removal of three water molecules from fructose and xylose gives HMF and FF, respectively). An essential transformation of these compounds to alternate fuels and desired industrial chemicals require hydrogen, interestingly biomass is a potential source. The key reactions involve the process of the converting the biomass to useful chemicals are hydrolysis, dehydration, isomerization, aldol condensation, reforming, hydrogenation, and oxidation. Investigating these important reactions and modeling efficient catalysts for industrial use, by using computational chemistry methods is the aim of this project. Acid-Base hydrolysis and pyrolysis techniques are currently practiced as the ways to convert biomass to useful platform chemicals. These decomposition reactions are typically complex; include structural rearrangements, dehydration, oxidation and reduction. In order to assess the accurate kinetic and thermodynamic feasibilities of possible reactions, computational modeling is alternative approach to experiments. Application of methods such as G4/G4MP2, a CCSD(T) based energy evaluation method has been employed in the recent past to gain accurate understanding of energetics along with the help of density functional methods to investigate structures. Due to the complex chemical pathways of reactions in the biomass conversion, micro-kinetic models would be more appropriate and needed to assist the experimental interpretations or predict the outcome of such chemical transformations. This would require a significant amount of computational resources. Development of possible micro-k inetic models for following reactions would enhance the fundamental understanding of biomass catalysis: (1) Acid hydrolysis and Pyrolysis of Cellobiose/triose (2) Understanding the oligomerization processes during hydrolysis and pyrolysis Chemical transformation that cleave C-O bonds to form enols and hydrogenation of this enol to alcohol is one of the clean way to reduce the cross links in the complex furan derivatives obtained from the feed stokes. Recently, Atesin et al has reported a selective etheric C-O bond hydrogenolysis catalyzed by Ln(Otf)3/Pd-nanoparticle in ionic liquid. The etheric C-O bond cleavage to an enol is an endothermic process (ΔH= ~14 kcal/mol) and the hydrogenation of enol is very exothermic (ΔH= ~- 25 kcal/mol). Therefore the success of the overall conversion of ether to an alcohol depends on the effective coupling of C-O bond scission and the hydrogenation of alkenols. Due to the endothermicity of the ring opening process, the kinetics and the thermodynamics that controls the catalytic ether ring opening process is a key feature that requires a molecular level understanding for designing more efficient catalyst. In order to gain a deeper understanding of the catalysis a molecular le vel understanding of the following are essential: (1) Liquid phase catalytic hydrogenation energetics and reaction mechanism (2) Application of Lanthanide(Ln=La,Yb,Y, Eu, Al, Ti,Ta) -based catalysts in Ionic liquid These studies would lead to building of a thermochemical database and can be used as future reference tool for the thermodynamics/kinetics for biomass transformations. Additionally our computations would identify catalytic materials with high efficiency and this information would be valuable to our experimental collaborators. And computational modeling of these reactions would also enable us to understand the mechanistic details at the atomistic level. Project URL: http://www.anl.gov/catalysis-science/ Current FY Hours Used: undetermined amount New FY Requested allocation: 1600000 Q1: 400000 Q2: 400000 Q3: 400000 Q4: 400000 Justification: During the past three years we have gained significant progresses to understand the thermodynamic feasibilities of important reactions involve in the transformation of biomass to platform chemicals. Significant progresses were made for the molecular level understanding of conversion reaction for fructose to hydroxy-methyl-furfural, furfuryl alcohol to levulinic acid, polymerization of furfuryl alcohol, pyrolysis of glucose. These studies have provided an improved insight to the experimentalists in the IACT at Argonne and scientists working in the area of biomass to bioenergy area. We gratefully acknowledged the grants for the computer time during the past two years. We have acknowledged LCRC for the computational resources in the following publications during the past three years: 1. Thermochemistry and reaction barriers for the formation of Levoglucosenone from Cellobiose, Rajeev S. Assary†, Larry A. Curtiss, 2012, ChemCatChem, 4,200-205 (cover story) 2. Comparison of Sugar molecule decomposition through Glucose and Fructose: A High level quantum mechanical study, Rajeev S. Assary†, Larry A. Curtiss, Energy & Fuels, 2012, 26, 1344-1352 3. Theoretical studies for the formation of γ-valero-lactone from levulinic acid and formic acid by homogeneous catalysis, Rajeev S. Assary†, Larry A. Curtiss, Chemical Physics Letters, 2012 , 541, 21-26 4. Brønsted-Evans-Polanyi relationships for C-C bond formation and cleavage in Thiamine-catalyzed enzyme catalysis for 2-keto acids, Rajeev S. Assary†, Linda J. Broadbelt, Larry A. Curtiss, Journal of Molecular Modeling, 2012, 18, 144-150 5. Glucose to Platform Chemicals (hydroxy-methyl-furfural, furfuryl alcohol, levulinic acid): Understanding the Thermodynamic landscapes of Acid-catalyzed reactions using High-level Ab initio Methods, Rajeev S. Assary†, Taejin Kim, John Low, Jeff Greeley, Larry A. Curtiss, Physical Chemistry Chemical Physics, 2012, advance article (10.1039/C2CP41842H ) 6. Experimental and Theoretical Studies of the Acid-catalyzed conversion of Furfuryl alcohol to Levulinic acid in Aqueous solution, Gretchen Gonzales Maldonaldo, Rajeev S. Assary, James A. Dumesic, Larry A. Curtiss, Energy & Environmental Science, 2012, 5, 6981-6989 7. Metalloenzyme-like Catalyzed Isomerizations of Sugars by Lewis Acid Zeolites, Ricardo Bermejo-Deval, Rajeev S. Assary, Eranda Nikolla, Manuel Moliner, Yuriy Roman-Leshkov, Son-Jong Hwang, Arna Palsdottir, Dorothy Silverman, Raul Lobo, Larry A. Curtiss, Mark E. Davis, Proceedings of National Academy of Science ,2012, 109, 9727-9732 8. Acid-Catalyzed Conversion of Furfuryl Alcohol to Ethyl Levulinate in Liquid Ethanol, Gretchen Gonzalez Maldonaldo, Rajeev S. Assary, James A. Dumesic, Larry A. Curtiss, 2012, Energy & Environmental Science, advance article, (10.1039/C2EE22486K) 9. Investigation of the Raman Spectra of Organic Chemicals: Combination and Prediction Spectrum Methods, Taijen Kim, Rajeev S. Assary, Larry A. Curtiss, Christopher Marshal, Peter Stair, Chemical Physics Letters, 2012, 212,210-215. 10. Mechanistic insights into the decomposition of fructose to hydroxy-methyl-furfural in neutral and acid environments using high-level quantum chemical methods, Rajeev S. Assary†, Paul C. Redfern, Jeff Greeley, Larry A. Curtiss, Journal of Physical Chemistry B, 2011, 115, 4341-49. 11. Theoretical study of 1,2-hydride shift associated with the Isomerization of Glyceraldehyde to Dihydroxy acetone by Lewis acid active site models, Rajeev S. Assary†, Larry A. Curtiss, Journal of Physical Chemistry A, 2011, 115, 8754-60. 12. Acid-catalyzed Furfuryl Alcohol Polymerization : Characterizations of Molecular Structures and Thermodynamic Properties, Taijen Kim, Rajeev S. Assary, Larry A. Curtiss, Christopher Marshal, Peter Stair, ChemCatChem, 2011, 3, 1451-58, (Cover story). 13. Vibrational Properties of Levulinic acid and furan derivatives: Raman spectroscopy and theoretical calculations, Taijen Kim, Rajeev S. Assary, Larry A. Curtiss, Christopher Marshal, Peter Stair, Journal of Raman Spectroscopy, 2011,42,2069-76 14. Quantum chemical studies of Fructose catalytic conversion by Solid acid: Adsorption, Protonation and Mass transfer of fructose by HZSM-5, Lei Cheng, Larry A. Curtiss, Rajeev S. Assary, Jeff Greeley, Joachim Sauer, Torsten Kerber, Journal of Physical Chemistry C, 2011,115, 21785-21790 15. Computational Studies of the Thermochemistry for Conversion of Glucose to Levulinic Acid, Rajeev S. Assary, Paul C. Redfern, Jeff Hammond, Jeff Greeley, Larry A. Curtiss, Journal of Physical Chemistry B, 2010, 114, 9002-9009. 16. Predicted Thermochemistry for Chemical Conversion of 5-hydroxymethylfurfural, Rajeev S. Assary†, Paul C. Redfern, Jeff Hammond, Jeff Greeley, Larry A. Curtiss, Chemical Physics Letters, 2010 497, 123-128. Software We indent to use Gaussian 09 and NWChem for quantum-mechanical calculations. In Gaussian 09, the DFT calculations scales 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. We have made use of excellent use of the computational allocation and our computations resulted in high-impact publications and we intend to contnue our studies and the support from LCRC is greatly appreciated. Thank You, The LCRC Accounts System

1 0

New LCRC report submitted for qmc_for_nuclei
by support＠lcrc.anl.gov 23 Aug '12

23 Aug '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=qmc_for_nuclei

1 0