Influence of molecular models of water on computer simulations of water nanoflows

机译：水分子模型对水纳米电脑仿真计算机模拟的影响

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We present some problems related to the influence of molecular models on Molecular Dynamics simulation of water nanoflows. Out of large number of existing models of nanoflows for four molecular models: TIP4P, PPC TIP4P-2005, TIP5P.

机译：我们提出了一些与分子模型对水纳米氟分子动力学模拟影响的问题。出于大量现有型号的纳米型型号的四个分子模型：Tip4p，PPC Tip4P-2005，Tip5P。

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《International Multiconference on Computer Science and Information Technology》|2008年||共7页
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Bytnar Janusz; Kucaba-Pietal Anna; Walenta Zbigniew;
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中图分类 TP3-53;
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1. Ion-water cluster free energy computer simulation using some of most popular ion-water and water-water pair interaction models [J] . Lukyanov SI, Zidi ZS, Shevkunov SV Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2007,第2a3期

机译：使用一些最流行的离子水和水-水对相互作用模型的离子水簇自由能计算机模拟
2. A molecular level explanation of the density maximum of liqid water from computer simulations with a polarizable potential model [J] . Jedlovszky Pal Chemical Physics Letters . 2000,第1a3期

机译：用极化电位模型通过计算机模拟对液态水密度最大值的分子水平解释
3. A molecular level explanation of the density maximum of liqid water from computer simulations with a polarizable potential model [J] . Jedlovszky Pal Chemical Physics Letters . 2000,第1a3期

机译：用极化电位模型通过计算机模拟对液态水密度最大值的分子水平解释
4. Influence of molecular models of water on computer simulations of water nanoflows [C] . Bytnar Janusz, Kucaba-Pietal Anna, Walenta Zbigniew International Multiconference on Computer Science and Information Technology . 2008

机译：水分子模型对水纳米电脑仿真计算机模拟的影响
5. Modeling Evaporation of Water Thin Film on Nanostructured MoS2 using Molecular Dynamics Simulations [D] . Zhu, Yiheng. 2021

机译：利用分子动力学模拟模拟纳米结构MOS2水薄膜的蒸发
6. Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model [O] . Brad A. Bauer, Sandeep Patel -1

机译：使用可极化的TIP4P-QDP-LJ水模型通过分子动力学模拟沿着水汽共存曲线的水的性质
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。

Influence of molecular models of water on computer simulations of water nanoflows

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