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

高性能计算和通信（HPCC）的CAREER项目将开发一个综合研究和教育框架，用于复杂的现实生活现象的预测模拟。本研究项目的目标是通过使用新的多层算法和包含多层物理抽象的新模型，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高的真实感：1)时空多分辨率方案；Ii)通过刚体/隐式积分/正常模式方法的层次动力学；Iii)自适应曲线坐标负载平衡；iv)基于电负性均衡的可变价MD；v)多层预条件共轭梯度法。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百万原子MD模拟。提出的研究将影响基于“多尺度结构控制”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."