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Simulation of fluid-solid coexistence in finite volumes: A method to study the properties of wall-attached crystalline nuclei

机译:有限体积中流固耦合的模拟:一种方法   研究附壁结晶核的性质

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摘要

The Asakura-Oosawa model for colloid-polymer mixtures is studied by MonteCarlo simulations at densities inside the two-phase coexistence region of fluidand solid. Choosing a geometry where the system is confined between two flatwalls, and a wall-colloid potential that leads to incomplete wetting of thecrystal at the wall, conditions can be created where a single nanoscopicwall-attached crystalline cluster coexists with fluid in the remainder of thesimulation box. Following related ideas that have been useful to studyheterogeneous nucleation of liquid droplets at the vapor-liquid coexistence, weestimate the contact angles from observations of the crystalline clusters inthermal equilibrium. We find fair agreement with a prediction based on Young'sequation, using estimates of interface and wall tension from the study of flatsurfaces. It is shown that the pressure versus density curve of the finitesystem exhibits a loop, but the pressure maximum signifies the "dropletevaporation-condensation" transition and thus has nothing in common with a vander Waals-like loop. Preparing systems where the packing fraction is deepinside the two-phase coexistence region, the system spontaneously forms a "slabstate", with two wall-attached crystalline domains separated by (flat)interfaces from liquid in full equilibrium with the crystal in between;analysis of such states allows a precise estimation of the bulk equilibriumproperties at phase coexistence.
机译:胶体-聚合物混合物的Asakura-Oosawa模型在流体和固体两相共存区域内的密度通过蒙特卡洛模拟研究。选择将系统限制在两个平坦壁之间的几何形状,并导致壁上的晶体不完全润湿的壁胶体电势,可以创建条件,其中单个纳米级壁挂式晶体簇与模拟箱其余部分中的流体共存。遵循了对研究汽-液共存时液滴的异相成核作用有用的相关思想,从热平衡下的晶体簇的观测值估计了接触角。我们使用基于平面研究的界面和壁张力估计值,与基于杨氏方程的预测相吻合。结果表明,有限系统的压力-密度曲线呈现出一个回路,但是最大压力表示“液滴蒸发-凝结”转变,因此与范德华尔式回路没有共同之处。制备填充分数位于两相共存区域深处的系统,该系统自发形成“平板状”,两个壁相连的晶域被(平坦)界面从液体中完全分离出来,并在两者之间具有晶体;这样的状态允许精确估计相共存时的本体平衡性质。

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