Abstract

It has been demonstrated that adsorption isotherms on microporous activated carbons calculated by the method of molecular dynamics at temperatures higher than critical for adsorbents quantitatively coincide with experimental isotherms at calculations in micropores of finite sizes, with the micropore width being chosen in accordance with the theory of micropore volume filling and properly selected force field.

中文翻译：

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气体在微孔活性炭上吸附平衡的数值模拟

摘要

已经证明，在分子温度高于吸附剂临界温度的条件下，通过分子动力学方法计算的在微孔活性炭上的吸附等温线在有限尺寸的微孔中的计算与实验等温线定量吻合，并且根据微孔体积填充和适当选择的力场。