反应传递多尺度耦合的拟颗粒模拟

doi:10.11949/0438-1157.20211284

化工学报 ›› 2021, Vol. 72 ›› Issue (12): 5928-5935.DOI: 10.11949/0438-1157.20211284

反应传递多尺度耦合的拟颗粒模拟

葛蔚^1,^2,³(),李成祥^1,⁴,陈飞国^1,³

^1.中国科学院过程工程研究所多相复杂系统国家重点实验室，北京 100190
^2.中国科学院大学化学工程学院，北京 100049
^3.中国科学院绿色过程制造创新研究院，北京 100190
^4.中国科学院洁净能源创新研究院，辽宁大连 116023

收稿日期:2021-09-03 修回日期:2021-11-26 出版日期:2021-12-05 发布日期:2021-12-22
通讯作者: 葛蔚
作者简介:葛蔚（1970—），男，博士，研究员，wge@ipe.ac.cn
基金资助:
中国科学院绿色过程制造创新研究院自主部署项目(IAGM-2019-A03);中国科学院前沿科学重点研究项目(QYZDJ-SSW-JSC029);国家自然科学基金项目(92034302);中国科学院A类战略性先导科技专项(XDA21030700);中国科学院洁净能源创新研究院合作基金项目(DNL201905)

Pseudo-particle modeling of multi-scale reaction-transport coupling

Wei GE^1,^2,³(),Chengxiang LI^1,⁴,Feiguo CHEN^1,³

^1.State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China
^2.School of Chemical Engineering, University of Chinese Academy of Sciences, Beijing 100049, China
^3.Innovation Academy for Green Manufacture, Chinese Academy of Sciences, Beijing 100190, China
^4.Dalian National Laboratory for Clean Energy, Chinese Academy of Sciences, Dalian 116023, Liaoning, China

Received:2021-09-03 Revised:2021-11-26 Online:2021-12-05 Published:2021-12-22
Contact: Wei GE

摘要/Abstract

摘要：

反应与传递过程的耦合是众多化工过程的重要特征之一。随着过程精准调控要求的不断提高和过程强化与微化工等领域的迅速发展，传统上宏观与微观分离的反应与传递描述方式遇到了诸多挑战。拟颗粒模拟耦合软球和硬球两类分子模拟方法的优势，显著简化了分子间作用模型，极大提高了计算效率，为描述宏微观之间的介尺度上反应与传递紧密耦合的复杂现象提供了一种有效手段。本文简要回顾该方法提出的背景，阐述其基本思想，并展示和分析其在气固多相吸附和催化、气液微流动等问题中的应用前景。

关键词: 反应传递耦合, 传递过程, 多尺度, 介尺度, 拟颗粒模拟

Abstract:

The coupling of reaction and transport is characteristic for many chemical processes. With the ever-rising standards for precise control of the processes, and the fast development of process intensification and micro-chemical systems, the traditional framework of describing reaction and transport at micro- and macro-scales separately has faced many challenges. By integrating the advantages of hard-sphere and soft-sphere molecular dynamics simulation methods, pseudo-particle modeling has provided an effective microscopic method with significantly simplified molecular interactions and tremendously higher efficiency for describing the complexity of strong reaction-transport coupling at the meso-scale between the micro- and macro-scales. This article will briefly review the background and development of the method and demonstrate its application in gas-solid multi-phase adsorption and catalysis, gas-liquid nano-/micro-flow and so forth.

Key words: reaction-transport coupling, transport processes, multi-scale, meso-scale, pseudo-particle modeling

中图分类号:

TQ 021.1

葛蔚, 李成祥, 陈飞国. 反应传递多尺度耦合的拟颗粒模拟[J]. 化工学报, 2021, 72(12): 5928-5935.

Wei GE, Chengxiang LI, Feiguo CHEN. Pseudo-particle modeling of multi-scale reaction-transport coupling[J]. CIESC Journal, 2021, 72(12): 5928-5935.

图/表 8

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反应传递多尺度耦合的拟颗粒模拟

Pseudo-particle modeling of multi-scale reaction-transport coupling

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