Molecular simulation on separation of CO<sub>2</sub>/CH<sub>4</sub> gas mixture with carbon membrane

ZHAO Haohan; PAN Yanqiu; HE Liu; YU Lu; WANG Tonghua

doi:10.11949/j.issn.0438-1157.20151747

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Molecular simulation on separation of CO₂/CH₄ gas mixture with carbon membrane

更新时间：2025-11-26

- Molecular simulation on separation of CO₂/CH₄ gas mixture with carbon membrane
- CIESC Journal Issue 6, Pages: 2393-2400(2016)
- 作者机构：
  
  大连理工大学化工学院, 精细化工国家重点实验室,辽宁,大连,116024
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20151747
  CLC： Q028.1
- Online First：05 June 2016，
  
  Published：05 June 2016
- 稿件说明：
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ZHAO Haohan, PAN Yanqiu, HE Liu, et al. Molecular simulation on separation of CO₂/CH₄ gas mixture with carbon membrane[J]. CIESC Journal, 2016, (6): 2393-2400. DOI: 10.11949/j.issn.0438-1157.20151747.
DOI：

ZHAO Haohan, PAN Yanqiu, HE Liu, et al. Molecular simulation on separation of CO₂/CH₄ gas mixture with carbon membrane[J]. CIESC Journal, 2016, (6): 2393-2400. DOI: 10.11949/j.issn.0438-1157.20151747. DOI：

摘要

针对炭膜分离CO2/CH4混合气体的过程

分别采用Materials Studio和Lammps软件进行分子模拟

建立与炭膜孔结构相近的Z字形孔模型

通过实验数据验证了模型的可靠性

通过对CO2/CH4纯组分及混合气体在膜孔内的吸附和扩散过程的模拟得到分离系数并探讨气体分离机理。综合吸附与扩散过程的模拟结果表明:适当的低温和较小的孔径有利于实现CO2/CH4混合气体的分离;随着温度的升高

CO2/CH4的分离系数减小

而且膜孔径对分离系数的排序为0.670nm>1.005nm>1.340nm;在温度为298K、膜孔径为0.670nm的操作条件下CO2/CH4的分离系数为20.1

与实验数据较吻合。研究结果可为优化炭膜制备提供指导

并为探讨分离过程机理提供依据。

Abstract

A simulation study was conducted in separation of CO2/CH4 gas mixture using Materials Studio and Lammps softwares

respectively. Zigzag-type pore model was developed to describe the pore structure and verified by CO2 adsorption isotherm experimentally determined with home-manufactured carbon membranes. Adsorption and diffusion behaviors of pure gas and gas mixture within the pores of carbon membrane were investigated under different conditions in an effort to explore the separation mechanism. Overall separation coefficient of CO2/CH4 adsorption and diffusion was examined in the present study. Results showed that appropriately low temperature and small pore size were beneficial to achieve separation of CO2/CH4 gas mixture. As the temperature and the pore size were decreased

the separation coefficient increased. The overall separation coefficient of gas mixture was 20.1 at 298 K of the operating temperature and 0.670 nm of the pore size of membrane

which was consistent with the experimental value. This fundamental research would provide a basis for optimizing the preparation of carbon membranes and for studying the separation mechanism of CO2/CH4 gas mixture.

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Molecular simulation on separation of CO2/CH4 gas mixture with carbon membrane

DOI：10.11949/j.issn.0438-1157.20151747

摘要

Abstract

关键词

Keywords

references

Molecular simulation on separation of CO₂/CH₄ gas mixture with carbon membrane