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Collective Variables for the Simulation of Crystallization of Organic Compounds: Some Case Studies
Israel Journal of Chemistry ( IF 3.2 ) Pub Date : 2021-07-16 , DOI: 10.1002/ijch.202100039
Angelo Gavezzotti 1
Affiliation  

This contribution describes some collective variables that could be used to model the transition from disperse molecular systems to organized crystalline states. These variables are tentatively used in a biased-Monte Carlo simulation of the transition from a liquid state to partially ordered systems for mono-chlorobenzene and for a complex organic molecule. Other computational collective variables are used for the transition from a disperse solution to micelles that could be crystal precursors. All computations are carried out in the framework of the Milano Chemistry Molecular Simulation (MiCMoS) package.

中文翻译:

用于模拟有机化合物结晶的集体变量:一些案例研究

这一贡献描述了一些集体变量,可用于模拟从分散的分子系统到有组织的结晶状态的转变。这些变量暂时用于单氯苯和复杂有机分子从液态到部分有序系统的过渡的偏置蒙特卡罗模拟。其他计算集体变量用于从分散溶液过渡到可能是晶体前体的胶束。所有计算均在 Milano Chemistry Molecular Simulation (MiCMoS) 包的框架内进行。
更新日期:2021-07-16
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