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Analysis of multitrait-multimethod data: A Monte Carlo simulation of a multiplicative model

机译：多特征多方法数据分析：乘法模型的蒙特卡洛模拟

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作者
Chen, Li-wan.;
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作者单位

University of Maryland, College Park.;

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授予单位 University of Maryland, College Park.;
学科 Statistics.;Quantitative psychology.;Educational tests measurements.
学位 Ph.D.
年度 1995
页码 258 p.
总页数 258
原文格式 PDF
正文语种 eng
中图分类
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7. The thermodynamic changes that occur upon mixing five models of formamide and three models of water, including the miscibility of these model combinations itself, is studied by performing Monte Carlo computer simulations using an appropriately chosen thermodynamic cycle and the method of thermodynamic integration. The results show that the mixing of these two components is close to the ideal mixing, as both the energy and entropy of mixing turn out to be rather close to the ideal term in the entire composition range. Concerning the energy of mixing, the OPLS/AA-mod model of formamide behaves in a qualitatively different way than the other models considered. Thus, this model results in negative, while the other ones in positive energy of mixing values in combination with all three water models considered. Experimental data supports this latter behavior. Although the Helmholtz free energy of mixing always turns out to be negative in the entire composition range, the majority of the model combinations tested either show limited miscibility, or, at least, approach the miscibility limit very closely in certain compositions. Concerning both the miscibility and the energy of mixing of these model combinations, we recommend the use of the combination of the CHARMM formamide and TIP4P water models in simulations of water-formamide mixtures. [O] . Kiss, Bálint, Fábián, Balázs, Idrissi, Abdenacer, 2017

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Analysis of multitrait-multimethod data: A Monte Carlo simulation of a multiplicative model

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