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Effects of confinement on anomalies and phase transitions of core-softened fluids

机译:约束对岩心软化流体异常和相变的影响

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We use molecular dynamics simulations to study how the confinement affects the dynamic, thermodynamic, and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential derived from the ST4 atomistic model for water. This system exhibits density, structural, and dynamical anomalies, and the vapor-liquid and liquid-liquid critical points similar to the quantities observed in bulk water. The confinement is modeled both by smooth and structured walls. The temperatures of extreme density and diffusion for the confined fluid show a shift to lower values while the pressures move to higher amounts for both smooth and structured confinements. In the case of smooth walls, the critical points and the limit between fluid and amorphous phases show a non-monotonic change in the temperatures and pressures when the nanopore size is increase. In the case of structured walls, the pressures and temperatures of the critical points varies monotonically with the pore size. Our results are explained on basis of the competition between the different length scales of the fluid and the wall-fluid interaction. (C) 2015 AIP Publishing LLC.
机译:我们使用分子动力学模拟来研究约束如何影响受限异常流体的动力学,热力学和结构特性。使用从水的ST4原子模型得出的有效对势对流体进行建模。该系统表现出密度,结构和动力学异常,并且汽-液和液-液临界点与散装水中观察到的数量相似。通过光滑和结构化的墙来模拟约束。密闭流体的极限密度和扩散温度显示为较低值,而平滑和结构密闭的压力均移至较高值。在光滑的壁的情况下,当纳米孔尺寸增加时,临界点以及流体相和非晶相之间的界限显示出温度和压力的非单调变化。在结构墙的情况下,临界点的压力和温度会随着孔径的变化而单调变化。我们的结果是根据流体不同长度尺度与壁-流体相互作用之间的竞争进行解释的。 (C)2015 AIP Publishing LLC。

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