Monte Carlo simulation of water adsorption in ZSM-5 zeolite

DING Jing; HU Yukun; YANG Xiaoxi; YANG Jianping

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Monte Carlo simulation of water adsorption in ZSM-5 zeolite

更新时间：2025-12-10

- Monte Carlo simulation of water adsorption in ZSM-5 zeolite
- CIESC Journal Issue 9, Pages: 2276-2282(2008)
- 作者机构：
  
  1. 中山大学工学院
  2. 华南理工大学传热强化与过程节能教育部重点实验室
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Online First：05 September 2008，
  
  Published：05 September 2008
- 稿件说明：
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DING Jing, HU Yukun, YANG Xiaoxi, et al. Monte Carlo simulation of water adsorption in ZSM-5 zeolite[J]. CIESC Journal, 2008, (9): 2276-2282.
DOI：

DING Jing, HU Yukun, YANG Xiaoxi, et al. Monte Carlo simulation of water adsorption in ZSM-5 zeolite[J]. CIESC Journal, 2008, (9): 2276-2282. DOI：

摘要

构建了ZSM-5型分子筛物理模型，采用Connoly表面方法和Solvent表面方法对ZSM-5型分子筛的几何结构和性质进行了模拟分析。通过巨正则系综蒙特卡罗方法(GCMC)模拟研究了水蒸气在ZSM-5型分子筛上的吸附特性。通过模拟方法看到了实验难以表征的水蒸气在分子筛中具体吸附位，研究了压力、温度和硅铝比对ZSM-5型分子筛吸附性能的影响及其吸附热的变化规律。

Abstract

The adsorption behavior of water on ZSM-5 was simulated by using the grand canonical ensemble Monte Carlo (GCEMC) method.The geometric structure and properties of ZSM-5 were first analysed by the Connolly surface methods and Solvent surface methods.Simulation results showed that Connolly free volume and the volume of water molecular inaccessible in zeolite gradually decreased with decreasing zeolite ratio nSi/nAl.ZSM-5 zeolite was strongly hydrophobic under low pressure conditions

and its adsorption capacity would increase with increasing pressure.Desorption curves had a certain lag

and this proved the existence of capillary rally phenomenon.The adsorption capacity of ZSM-5 zeolite exchanged by K+

Na+

Ca2+ had a significant change

and increased with increasing aperture size.The adsorption capacity of zeolite increased with Si atoms replaced by Ti atoms in zeolite matrix

while it would decrease with increasing number of Al atoms replaced by Ti atoms.At the same adsorption capacity

the absorption heat reduced with increasing nSi/nAl ratio or aperture size.

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