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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)

【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;

【DOI】

【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 fluid–solid interfacial interaction

LU Xiaohua1 DONG Yihui AN Rong2 WU Nanhua JI Xiaoyan3 DAI Zhongyang ZHU Yudan FENG Xin

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

【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 the realization of 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 interfacial interaction is established. When the molecular thermodynamic modeling method is extended to the nano/micro-interfacial transfer, the coordination of advanced experiments at nano/micro-scale and molecular thermodynamic modeling is needed. Atomic force microscopy (AFM), which possesses 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 interactions. Then, the coarse-grained molecular model can reveal the molecular thermodynamic mechanism of nano- and micro-interface transfer, realizing quantitative prediction.

【Keywords】 thermodynamics; complex fluids; model; interface; molecular simulation; AFM;

【DOI】

【Funds】 National Natural Science Foundation of China (21838004); Joint Research Fund for Overseas Chinese, Hong Kong and Macao Young Scientists of the National Natural Science Foundation of China (21729601);

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This Article

ISSN:0438-1157

CN: 11-1946/TQ

Vol 70, No. 10, Pages 3677-3689+4099

October 2019

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Article Outline

Abstract

  • Introduction
  • 1 Model of molecular thermodynamics at interface
  • 2 Molecular simulation
  • 3 Nano/micro-scale experiment—AFM
  • 4 Quantitative combination of AFM and molecular parameters
  • 5 Construction of model based on AFM information and preliminary study of molecular simulation force field
  • 6 Conclusion and prospects
  • Symbol description
  • References