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Energy and chaos: Modelling Energy in a dynamical growth model with chaotic bifurcation

机译：能量与混沌：在具有混沌分叉的动态增长模型中建模能量

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《IAEE international conference;International Association for Energy Economics》|2014年|1-2|共2页
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Gaël GIRAUD;
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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

机译：通过使用适当选择的热力学循环和热力学积分方法进行蒙特卡罗计算机模拟，研究了将五种甲酰胺模型和三种水模型混合在一起时发生的热力学变化，包括这些模型组合本身的可混溶性。结果表明这两种组分的混合接近于理想的混合，因为混合的能量和熵在整个组成范围内都非常接近理想的项。关于混合的能量，甲酰胺的OPLS / AA-mod模型与其他模型相比，在质量上有不同的表现。因此，该模型得出的结果是负的，而其他模型则综合考虑了所有三个水模型的结果的正能量。实验数据支持后一种行为。尽管混合的亥姆霍兹自由能在整个组成范围内始终为负，但大多数测试模型组合显示出有限的混溶性，或至少非常接近某些组合物的混溶性极限。关于这些模型组合的可混溶性和混合能量，我们建议在水-甲酰胺混合物的模拟中使用CHARMM甲酰胺和TIP4P水模型的组合。

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