• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >Semi-infinite boundary conditions for the simulation of interfaces: The Ar/CO_2(s) model revisited
【24h】

Semi-infinite boundary conditions for the simulation of interfaces: The Ar/CO_2(s) model revisited

机译：界面模拟的半无限边界条件：重新研究Ar / CO_2（s）模型

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

We propose a method to account for the long tail corrections of dispersive forces in inhomogeneous systems. This method deals separately with the two interfaces that are usually present in a simulation setup, effectively establishing semi-infinite boundary conditions that are appropriate for the study of the interface between two infinite bulk phases. Using the wandering interface method, we calculate surface free energies of vapor-liquid, wall-liquid, and wall-vapor interfaces for a model of Lennard-Jones argon adsorbed on solid carbon dioxide. The results are employed as input to Youngs equation, and the wetting temperature located. This estimate is compared with predictions from the method of effective interface potentials and good agreement is found. Our results show that truncating Ar-Ar interactions at two and a half molecular diameters results in a dramatic decrease of the wetting temperature of about 40.
机译：我们提出了一种解决不均匀系统中色散力的长尾修正的方法。该方法分别处理模拟设置中通常存在的两个界面，从而有效地建立了适合于研究两个无限本体相之间的界面的半无限边界条件。使用漂移界面法，我们计算了Lennard-Jones氩气吸附在固体二氧化碳上的模型的气-液，壁-液和壁-气界面的表面自由能。将结果用作Youngs方程的输入，并确定润湿温度。将该估计值与有效界面电势方法的预测值进行比较，可以得出很好的一致性。我们的结果表明，在两个半分子直径处截断Ar-Ar相互作用会导致大约40的润湿温度急剧下降。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号