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

这个高性能计算和通信(HPCC)的职业项目将为复杂的、真实的现象的预测模拟开发一个综合的研究和教育框架。本研究项目的目标是通过使用包含多个物理抽象层次的新的多层次算法和新模型，将分子动力学(MD)模拟扩展到更大的系统规模、更长的模拟时间和更逼真的效果：i)时空多分辨率格式；ii)通过刚体/隐式积分/简正模方法的分层动力学；iii)自适应曲线坐标负载平衡；iv)基于电负性均衡的变价MD；以及v)多层次的预条件共轭梯度方法。将对纳米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个原子的MD模拟。这项拟议中的研究将影响以“多尺度结构控制”为基础的先进材料技术。

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."