复杂流体-固体界面相互作用热力学机制

doi:10.11949/0438-1157.20190727

化工学报 ›› 2019, Vol. 70 ›› Issue (10): 3677-3689.DOI: 10.11949/0438-1157.20190727

复杂流体-固体界面相互作用热力学机制

陆小华¹(),董依慧¹,安蓉²,吴楠桦¹,吉晓燕³,戴中洋¹,朱育丹¹,冯新¹

1. 南京工业大学化工学院，江苏南京 211800
2. 南京理工大学材料科学与工程学院，格莱特纳米科学研究所，江苏南京 210094
3. 吕勒奥工业大学能源工程系，瑞典吕勒奥 97187

收稿日期:2019-06-26 修回日期:2019-09-12 出版日期:2019-10-05 发布日期:2019-10-05
通讯作者: 陆小华
作者简介:陆小华（1959—），男，博士，教授，xhlu@njtech.edu.cn
基金资助:
国家自然科学基金项目(21838004);国家自然科学基金海外及港澳学者合作研究项目(21729601)

Thermodynamic mechanism of complex fluids-solids interfacial interaction

Xiaohua LU¹(),Yihui DONG¹,Rong AN²,Nanhua WU¹,Xiaoyan JI³,Zhongyang DAI¹,Yudan ZHU¹,Xin FENG¹

1. State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing 211800, Jiangsu, China
2. Herbert Gleiter Institute of Nanoscience, School of Materials Science and Engineering, Nanjing University of Science & Technology, Nanjing 210094, Jiangsu, China
3. Energy Engineering, Division of Energy Science, Lule? University of Technology, Lule? 97187, Sweden

Received:2019-06-26 Revised:2019-09-12 Online:2019-10-05 Published:2019-10-05
Contact: Xiaohua LU

摘要/Abstract

摘要：

具有复杂结构的纳微界面往往是界面复杂作用和宏观实验现象的主导因素。要准确描述界面处复杂流体的行为，需要引入能描述复杂流体-固体界面相互作用的分子热力学模型。本综述围绕分子热力学模型化方法拓展至纳微界面传递问题，提出“分子热力学建模+分子模拟+纳微实验”三者有机配合新思路。并针对复杂流体-固体界面相互作用的定量研究，着重综述了作者在热力学建模，分子模拟以及采用原子力显微镜 (atomic force microscopy，AFM) 实验方面的研究进展，创新性地提出将AFM定量化分析作为桥梁，用于构建分子模拟模型，描述复杂界面作用，揭示分子热力学机制，为构建纳微界面传递模型以及分子热力学模型由体相拓展至界面提供了可能。

关键词: 热力学, 复杂流体, 模型, 界面, 分子模拟, 原子力显微镜

Abstract:

Interfacial transfer at mesoscale is a common issue for all the multi-phase chemical processes, and the related study remains as a scientific challenge due to the complexities. Investigating the interfacial interactions at mesoscale to find out the regulation strategies is the key to realize process-intensification of mass-transfer and reaction for the advanced chemical industries. To accurately describe the behavior of fluids at the interface, a new molecular thermodynamic model that can describe the complex fluid-solid interface interaction. When the molecular thermodynamic modeling method is extended to the nano-micro interfacial transfer needs to be developed, calling for the coordination of advanced experiments at nano-micro scale and molecular with molocular thermodynamic modelling. Atomic force microscopy (AFM), which possess the sensitivity down to nanoscale, can directly obtain the interfacial interaction at nano-micro scale. The quantification of AFM-measured forces can be used to construct the coarse-grained molecular model and describe complex interfacial interaction. Then, the coarse-grained molecular model can reveal the molecular thermodynamic mechanism of nano- and micro- interface transfer, realizing quantitative prediction.

Key words: thermodynamics, complex fluids, model, interface, molecular simulation, AFM

中图分类号:

TQ 01

陆小华,董依慧,安蓉,吴楠桦,吉晓燕,戴中洋,朱育丹,冯新. 复杂流体-固体界面相互作用热力学机制[J]. 化工学报, 2019, 70(10): 3677-3689.

Xiaohua LU,Yihui DONG,Rong AN,Nanhua WU,Xiaoyan JI,Zhongyang DAI,Yudan ZHU,Xin FENG. Thermodynamic mechanism of complex fluids-solids interfacial interaction[J]. CIESC Journal, 2019, 70(10): 3677-3689.

图/表 12

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复杂流体-固体界面相互作用热力学机制

Thermodynamic mechanism of complex fluids-solids interfacial interaction

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