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;


【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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(Translated by WANG YX)


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This Article


CN: 11-1946/TQ

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

October 2019


Article Outline


  • 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