Abstract

Computer simulation of the deposition of water vapor molecules on a rigid substrate at atemperature of 260 K are performed by the Monte Carlo method. Comparative calculations are carried out for the base face of a silver iodide crystal with an ideal crystal lattice and on the same surface with glassy-type disturbances of the crystal order. The thermodynamic characteristics are obtained by statistical-mechanical calculation taking into account all high-order intermolecular correlations. The adsorption curves, free energy, work of formation, entropy, and adsorption enthalpy are calculated by the bicanonical statistical assembly method. Glassy defects result in a significant elongation of the adsorption curve in the direction of low vapor pressures, while the defects make the adsorbate thermodynamically stable. The increase of disturbances is accompanied by a sequential transformation of the adsorption curve. The spots of the monomolecular film after the introduction of defects decompose into molecular clusters, the sizes of which reversibly follow the variations in the vapor pressure. The shape of the adsorption curve, the behavior of entropy, and the free energy of vapor absorption make it possible to suggest that defects are present on the substrate surface and to evaluate their density.

中文翻译：

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在具有玻璃状缺陷的表面上的吸附：分子机制和热力学

摘要

水蒸气分子在 260 K 温度下在刚性基板上的沉积的计算机模拟是通过蒙特卡罗方法进行的。对具有理想晶格的碘化银晶体的基面进行比较计算，并在同一表面上具有晶体顺序的玻璃型扰动。热力学特性是通过统计力学计算获得的，同时考虑了所有高阶分子间相关性。吸附曲线、自由能、形成功、熵和吸附焓通过双正则统计组装方法计算。玻璃状缺陷导致吸附曲线在低蒸气压方向上显着延长，而这些缺陷使吸附物热力学稳定。扰动的增加伴随着吸附曲线的顺序转变。引入缺陷后的单分子膜的斑点分解成分子簇，其大小可逆地跟随蒸气压的变化。吸附曲线的形状、熵的行为和蒸汽吸收的自由能使得有可能暗示基板表面上存在缺陷并评估它们的密度。