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Modelling water with simple Mercedes-Benz models
Molecular Simulation ( IF 1.9 ) Pub Date : 2018-08-01 , DOI: 10.1080/08927022.2018.1502430
Tomaz Urbic 1
Affiliation  

ABSTRACT The structures and properties of biomolecules, such as proteins, nucleic acids and membranes, depend on water. Water is also very important in industry. Overall, water is unusual substance with more than 70 anomalous properties. The understanding of water is advancing significantly due to theoretical and computational modelling. There are different kinds of models, models with fine-scale properties and increasing structural detail with increasing computational expense and simple models which focus on global properties of water like thermodynamics, phase diagram and are less computational expensive. Simplified models give a better understanding of water in ways that complement more complex models. Here, we review a simple model, the two-dimensional Mercedes-Benz model of water. We present results by Monte Carlo simulations for anomalies and phase diagram and application of various theoretical methods.

中文翻译:


使用简单的梅赛德斯-奔驰模型对水进行建模



摘要 生物分子(例如蛋白质、核酸和膜)的结构和特性取决于水。水在工业中也非常重要。总体而言,水是一种不寻常的物质,具有 70 多种异常特性。由于理论和计算建模,对水的理解正在显着进步。有不同类型的模型,具有精细尺度属性和增加结构细节且计算费用增加的模型,以及专注于水的全局属性(如热力学、相图)并且计算成本较低的简单模型。简化的模型可以补充更复杂的模型,从而更好地理解水。在这里,我们回顾一个简单的模型,水的二维奔驰模型。我们展示了异常现象和相图的蒙特卡罗模拟结果以及各种理论方法的应用。
更新日期:2018-08-01
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