Core E: Computational Core

核心E：计算核心

• 批准号: 8451501
• 负责人: Randall W Hall
• 金额: $ 10.31万
• 依托单位: LOUISIANA STATE UNIV A&M COL BATON ROUGE
• 依托单位国家: 美国
• 资助国家: 美国
• 起止时间: 至
• 项目状态: 未结题
• 来源: https://reporter.nih.gov/project-details/8451501
• 关键词: Affinity; Aromatic Hydrocarbons; Benzene; Charge; Collaborations; Complement; Complex; Computer software; Computers; Computing Methodologies; Copper; Dioxins; Electronics; Electrons; Free Energy; Free Radical Formation; Free Radicals; Frequencies; Goals; High Performance Computing; Hybrids; Kinetics; Lead; Louisiana; Mediating; Metals; Methods; Microscopic; Modeling; Optics; Oxygen; Phenols; Postdoctoral Fellow; Process; Property; Reaction; Research; Resources; Role; Site; Soil; Structure; Students; Superfund; Surface; Thermodynamics; Training Programs; Transition Elements; Universities; Work; base; computer studies; density; electronic structure; enthalpy; innovation; ionization; iron oxide; metal complex; metal oxide; molecular dynamics; nanoparticle; novel; particle; pollutant; programs; quantum chemistry; research study; simulation; theories; ultrafine particle

The Computational Core will support the work of the center by calculating the properties and reactivities of models for metal oxide ultrafine particles (UFPs) and fine particles (FPs) suggested by experiment. The models of UFPs will include up to 20 metal atoms and a varying number of oxygen atoms. Reactions of these models with chlorinated benzenes and phenols to form environmentally persistent free radicals (EPFRs) and dioxins will be studied. The goal will be to provide a more complete understanding of the experimental results by identifying particularly important cluster geometries and sites on these clusters for comparison with the results for larger particles. The Core will utilize the computational facilities available at Louisiana State University and within the State of Louisiana. Louisiana State University's High Performance Computing group maintains approximately 21.5 TFIops of computing power spread over approximately 2000 cores. The Louisiana Optical Network Initiative's computing facilities provide approximately 45 TFIops of computing power spread over approximately 6000 cores. Standard software is available on these computers including Gaussian, GAMESS, NWChem, Wein, Charmm, CPMD, Gromacs, NAMD, PINY-MD, and VMD. The bulk of the computational support will use the ab initio programs Gaussian09 and CPMD, which can perform first principles calculations. Density functional calculations will use the aug-cc-pVDZ and LANL2DZ basis and selected functionals. Gaussian09 includes the MOB functional of Truhlar, which is optimized for use with transition metals. This functional, along with B3LYP and other selected hybrid functionals, will be used to optimize the geometric structures of metal oxide clusters and metal oxide-EPFR complexes. The calculated atomization and ionization energies, the electron affinities, and the charge and spin densities will be used to characterize the clusters of copper and iron oxides. The EPFR-cluster complexes formed by reaction with 2-monochlorophenol and 1,2-dichlorobenzene will be determined. The AEs of reaction, selected activation energies, and vibrational frequencies will be compared with experiment. Metal oxide clusters will be optimized for different spin states in order to determine the lowest energy spin state.

计算核心将通过计算实验建议的金属氧化物超细颗粒（UFP）和细颗粒（FP）模型的性质和反应性来支持中心的工作。UFP的模型将包括多达20个金属原子和不同数量的氧原子。将研究这些模型与氯化苯和苯酚的反应，以形成环境持久性自由基（EPFRs）和二恶英。目标是更全面地了解 通过识别特别重要的簇的几何形状和这些簇上的位点，与较大颗粒的结果进行比较，来分析实验结果。核心将利用路易斯安那州立大学和路易斯安那州内的计算设施。路易斯安那州州立大学的高性能计算小组在大约2000个核心上维持大约21.5 TFIops的计算能力。路易斯安那州光网络计划的计算设施提供分布在大约6000个核心上的大约45个TFIop的计算能力。这些计算机上有标准软件，包括Gaussian、GAMESS、NWChem、Wein、Charmm、CPMD、Gromacs、NAMD、PINY-MD和VMD。大部分计算支持将使用从头算程序Gaussian 09和CPMD，它们可以执行第一性原理计算。密度泛函计算将使用aug-cc-pVDZ和LANL 2DZ基和选定的泛函。Gaussian 09包括Truhlar的MOB泛函，该泛函针对过渡金属的使用进行了优化。该泛函，沿着与B3 LYP和其他选定的杂化泛函，将用于优化金属氧化物簇和金属氧化物-EPFR复合物的几何结构。的 计算的原子化和电离能、电子亲合能以及电荷和自旋密度将用于表征铜和铁氧化物的团簇。将测定与2-一氯苯酚和1，2-二氯苯反应形成的EPFR-簇合物。将反应的AE、选定的活化能和振动频率与实验进行比较。金属氧化物团簇将针对不同的自旋状态进行优化，以确定最低能量的自旋状态。