CAREER: Large-Scope Atomistic Simulations of Multiscale Material Phenomena: A Multidisciplinary Computational Approach

职业：多尺度材料现象的大范围原子模拟：多学科计算方法

• 批准号: 9701504
• 负责人: Aiichiro Nakano
• 金额: $ 23.93万
• 依托单位: Louisiana State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-04-15 至 2002-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9701504&HistoricalAwards=false
• 关键词: CAREER; Large; Scope; Atomistic; Simulations

This CAREER project in high performance computing and communications (HPCC) will develop an integrated research and education framework for predictive simulations of complex, real-life phenomena. The objective of this research project is to extend molecular dynamics (MD) simulations to larger system sizes, longer simulated times, and greater realism, through the use of new multilevel algorithms and novel models encompassing multiple levels of physical abstraction: i) space-time multiresolution schemes; ii) hierarchical dynamics via a rigid-body/implicit-integration/normal-mode approach; iii) adaptive curvilinear-coordinate load balancing; iv) variable valence MD based on electronegativity equalization; and v) multilevel preconditioned conjugate gradient method. Multimillion-atom MD simulations will be performed for multiscale phenomena in nanophase ceramics and metal-oxide nancomposites. The proposed research will impact advanced material technologies based on "multiscale structure control."

这个高性能计算和通信 (HPCC) 领域的职业项目将开发一个综合研究和教育框架，用于复杂、现实生活现象的预测模拟。 该研究项目的目标是通过使用新的多级算法和包含多个物理抽象级别的新颖模型，将分子动力学（MD）模拟扩展到更大的系统尺寸、更长的模拟时间和更高的真实性：i）时空多分辨率方案； ii) 通过刚体/隐式积分/正则模式方法进行层次动力学； iii) 自适应曲线坐标负载平衡； iv) 基于电负性均衡的可变价态MD； v) 多级预条件共轭梯度法。 将对纳米相陶瓷和金属氧化物纳米复合材料中的多尺度现象进行数百万原子MD模拟。 拟议的研究将影响基于“多尺度结构控制”的先进材料技术。