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摘要翻译：
提出了一种新的随机事件驱动分子动力学(SEDMD)算法，用于模拟悬浮在溶剂中的聚合物链。聚合物表现为由方阱栓系的硬球链，并与具有硬核势的溶剂粒子相互作用。该算法利用事件驱动分子动力学(EDMD)模拟聚合物链以及链珠与周围溶剂粒子之间的相互作用。溶剂粒子之间的相互作用不像事件驱动算法那样是确定的，而是用直接模拟蒙特卡罗(DSMC)方法随机确定溶剂中的动量和能量交换。溶剂和溶质之间的耦合在粒子水平上是一致的，然而，与溶剂和溶质的完全MD模拟不同，溶剂的空间结构被忽略了。详细描述了该算法，并将其应用于均匀剪切作用下系留在硬壁上的聚合物链的动力学研究。该算法以两个数量级的效率紧密地再现了完全的MD模拟。结果并不证实聚合物链存在周期性（循环）运动。
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英文标题：
《An Event-Driven Hybrid Molecular Dynamics and Direct Simulation Monte
Carlo Algorithm》
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作者：
Aleksandar Donev, Alejandro L. Garcia and Berni J. Alder
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最新提交年份：
2007
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分类信息：
一级分类：Physics 物理学
二级分类：Materials Science 材料科学
分类描述：Techniques, synthesis, characterization, structure. Structural phase transitions, mechanical properties, phonons. Defects, adsorbates, interfaces
技术，合成，表征，结构。结构相变，力学性质，声子。缺陷，吸附质，界面
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一级分类：Physics 物理学
二级分类：Statistical Mechanics 统计力学
分类描述：Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变，热力学，场论，非平衡现象，重整化群和标度，可积模型，湍流
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英文摘要：
A novel Stochastic Event-Driven Molecular Dynamics (SEDMD) algorithm is developed for the simulation of polymer chains suspended in a solvent. The polymers are represented as chains of hard spheres tethered by square wells and interact with the solvent particles with hard core potentials. The algorithm uses Event-Driven Molecular Dynamics (EDMD) for the simulation of the polymer chain and the interactions between the chain beads and the surrounding solvent particles. The interactions between the solvent particles themselves are not treated deterministically as in event-driven algorithms, rather, the momentum and energy exchange in the solvent is determined stochastically using the Direct Simulation Monte Carlo (DSMC) method. The coupling between the solvent and the solute is consistently represented at the particle level, however, unlike full MD simulations of both the solvent and the solute, the spatial structure of the solvent is ignored. The algorithm is described in detail and applied to the study of the dynamics of a polymer chain tethered to a hard wall subjected to uniform shear. The algorithm closely reproduces full MD simulations with two orders of magnitude greater efficiency. Results do not confirm the existence of periodic (cycling) motion of the polymer chain.
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PDF链接：
https://arxiv.org/pdf/708.0251
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