Reproducing morphologies of disorderly self-assembling planar molecules with static and dynamic simulation methods by matching density

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• 作者：M. Bumstead^a ; ^{bumstema@mcmaster.ca} ; B. Arnold^b ; A. Turak^a ; ^{turaka@mcmaster.ca}
• 关键词：Entropy driven self-assembly ; Excluded volume ; Morphology ; Monte Carlo ; Event driven molecular dynamics ; Repeatability
• 刊名：Physica A: Statistical Mechanics and its Applications
• 出版年：2017
• 出版时间：1 April 2017
• 年：2017
• 卷：471
• 期：Complete
• 页码：301-314
• 全文大小：2609 K
• 卷排序：471

文摘

Monte Carlo and event-driven molecular dynamics approaches are discussed. Comparable and reproducible sets of configurations are key to validating methods. Statistical approaches should be used when analyzing simulated morphologies. When the density is fixed, static and dynamic configurations have the same structure.