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Simulation of Forces betweenHumid Amorphous SilicaSurfaces: A Comparison of Empirical Atomistic Force Fields

机译:模拟之间的力湿态非晶态二氧化硅表面:经验原子力场的比较

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摘要

Atmospheric humidity strongly influences the interactions between dry granular particles in process containers. To reduce the energy loss in industrial production processes caused by particle agglomeration, a basic understanding of the dependence of particle interactions on humidity is necessary. Hence, in this study, molecular dynamic simulations were carried out to calculate the adhesion between silica surfaces in the presence of adsorbed water. For a realistic description, the choice of force field is crucial. Because of their frequent use and transferability to biochemical systems, the Clay and CWCA force fields were investigated with respect to their ability to describe the water–silica interface in comparison to the more advanced Reax force field, ab initio calculations, and experiments.
机译:大气湿度强烈影响过程容器中干燥颗粒之间的相互作用。为了减少工业生产过程中由于颗粒团聚引起的能量损失,必须对颗粒相互作用对湿度的依赖性有基本的了解。因此,在这项研究中,进行了分子动力学模拟以计算在存在吸附水的情况下二氧化硅表面之间的粘附力。对于现实的描述,力场的选择至关重要。由于它们的频繁使用和对生化系统的可转移性,因此与更先进的Reax力场,从头算和实验相比,对Clay和CWCA力场描述水-硅界面的能力进行了研究。

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