All-atom multiscaling and new ensembles for dynamical nanoparticles
All-atom multiscaling and new ensembles for dynamical nanoparticles
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DOI：
10.1063/1.2218838
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发表时间：
2006-07-28
影响因子：
4.4
通讯作者：
Ortoleva, Peter
中科院分区：
文献类型：
--
作者：
Miao, Yinglong;Ortoleva, Peter
病毒和其他纳米颗粒具有混合的微观和宏观特征。因此，在引入布朗运动研究的处方之后，通过对刘维尔方程的多尺度分析来发展对它们的动力学的理解是很自然的。然而，构成纳米粒子的原子的内部动力学引入了与描述这些系统的原子和纳米尺度属性以及潜在的多自由度相关的概念和技术上的困难。为了克服这些困难，我们引入了一种“纳米冠”系综法来促进对全原子Liouville方程的多尺度分析。我们的方法克服了与去除长期行为相关的技术困难，这导致了福克-普朗克型方程。我们的方法确保去除N原子概率密度中的所有长期行为，而不仅仅是约化分布的行为。基于校准的原子间力场，我们的方法有可能产生无参数的纳米粒子动力学通用模型，包括病毒在复杂介质中的迁移以及病毒的相变和分解。(C)2006年美国物理研究所。
Viruses and other nanoparticles have mixed microscopic/macroscopic character. Thus it is natural to develop an understanding of their dynamics via a multiscale analysis of the Liouville equation following prescriptions introduced for the study of Brownian motion. However, the internal dynamics of the atoms constituting a nanoparticle introduces conceptual and technical difficulties associated with a description involving both the atomistic and nanometer scale properties of these systems and the potential overcounting of degrees of freedom. To overcome these difficulties we introduce a "nanocanonical" ensemble method to facilitate the multiscale analysis of the all-atom Liouville equation. Our approach overcomes technical difficulties associated with the removal of secular behavior, which leads to Fokker-Planck-type equations. Our approach ensures removal of all secular behavior in the N-atom probability density and not just that of a reduced distribution. Being based on a calibrated interatomic force field, our method has the potential to yield parameter-free universal models for nanoparticle dynamics including viral migration in complex media and viral phase transitions and disassembly. (c) 2006 American Institute of Physics.