期刊
JOURNAL OF APPLIED CRYSTALLOGRAPHY
卷 50, 期 -, 页码 1834-1843出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S1600576717015023
关键词
modulated structure; diffuse scattering; molecular simulation; software tools; phase transitions
The Monte Carlo simulation toolkit ZMC provides a general method for Monte Carlo simulation of disordered molecular displacements, orientations and site occupations. It is part of a suite of programs that allows convenient calculation of three-dimensional reciprocal space diffraction intensities. Such intensities are useful for extensive structure interpretations from diffraction experiments. Some physical properties can also be calculated from the simulation. This article reports the implementation of an integrated ZMC module that facilitates the construction of modulated molecular crystals and allows the corresponding calculation of modulation satellites. Use of the module is explained and examples illustrated. The method is ideally suited for novice treatment of modulated structure features and also as a basic platform to explore complex structure/properties relationships using atomistic simulation techniques.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据