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Molecular dynamics simulation study used in systems with supercritical water

  • Hui Jin

    Hui Jin, Ph.D., has been engaged in coal supercritical water gasification, hydrogen production and power generation technology (supercritical water /coal), and the harmless organic wastes treatment and utilization. He had published 46 (25/21) SCI papers as first author/corresponding author and published/applied for 15 national invention patents. He is director of the New Energy Multiphase Flow Institute, director of the board of the Chinese Institute of Electrical Engineering, and director of the Space Materials Science and Technology branch of China Society for Materials Research. He has been a guest editor of International Journal Hydrogen Energy and Renewable Energy.

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    , Weijing Ding

    Weijing Ding has been engaged in coal supercritical water gasification, biomass pyrolysis, syngas production, organic waste harmless treatment and utilization. Ding was engaged in the research of biomass thermal conversion and utilization, and studied the catalytic pyrolysis behavior of Chinese herb residues. Ding assisted supervisors to complete two national science and technology support programs and a number of provincial fund projects, and presided over and completed a postgraduate scientific and technological innovation project on catalytic conversion of biomass for gas production.

    , Bin Bai

    Bin Bai has been engaged in coal supercritical water gasification, biomass pyrolysis, syngas production, and organic waste treatment and utilization. He did research on biomass thermal conversion and utilization, studied the catalytic pyrolysis behavior of biomass, and assisted supervisors to complete a provincial fund project.

    and Changqing Cao
Published/Copyright: April 10, 2020
Become an author with De Gruyter Brill

Abstract

Supercritical water (SCW) is a green solvent. The supercritical fluids have been increasingly concerned and studied in many areas such as SCW gasification, biofuel production, SCW hydrothermal conversion, organic wastes treatment and utilization, nanotechnology, etc. Because of the severe circumstances and rapid reactions in supercritical water, it is difficult for experimental researchers to disentangle various fundamental reaction steps from the intermediate and product distributions. From this perspective, molecular dynamics (MD) simulation based on quantum chemistry is an efficient tool for studying and exploring complex molecular systems. In recent years, molecular simulations and quantum chemical calculations have become powerful for illustrating the possible internal mechanism of a complex system. However, now there is no literature about the overview of MD simulation study of the system with SCW. Therefore, in this paper, an overview of MD simulation investigation applied in various systems with SCW is presented. In the current review we explore diverse research areas. Namely, the applications of MD simulation on investigating the properties of SCW, pyrolysis/gasification systems with SCW, dissolution systems and oxidation systems with SCW were summarized. And the corresponding problems in diverse systems were discussed. Furthermore, the advances and problems in MD simulation study were also discussed. Finally, possible directions for future research were outlined. This work is expected to be one reference for the further theoretical and molecular simulation investigations of systems involving SCW.


Corresponding author: Hui Jin, State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an JiaoTong University, 710049, Shaanxi, China, E-mail:

Award Identifier / Grant number: 2016YFB0600100

Award Identifier / Grant number: 51922086

Funding source: Natural Science Basic Research Plan in Shaanxi Province of China

Award Identifier / Grant number: 2018JQ5172

About the authors

Hui Jin

Hui Jin, Ph.D., has been engaged in coal supercritical water gasification, hydrogen production and power generation technology (supercritical water /coal), and the harmless organic wastes treatment and utilization. He had published 46 (25/21) SCI papers as first author/corresponding author and published/applied for 15 national invention patents. He is director of the New Energy Multiphase Flow Institute, director of the board of the Chinese Institute of Electrical Engineering, and director of the Space Materials Science and Technology branch of China Society for Materials Research. He has been a guest editor of International Journal Hydrogen Energy and Renewable Energy.

Weijing Ding

Weijing Ding has been engaged in coal supercritical water gasification, biomass pyrolysis, syngas production, organic waste harmless treatment and utilization. Ding was engaged in the research of biomass thermal conversion and utilization, and studied the catalytic pyrolysis behavior of Chinese herb residues. Ding assisted supervisors to complete two national science and technology support programs and a number of provincial fund projects, and presided over and completed a postgraduate scientific and technological innovation project on catalytic conversion of biomass for gas production.

Bin Bai

Bin Bai has been engaged in coal supercritical water gasification, biomass pyrolysis, syngas production, and organic waste treatment and utilization. He did research on biomass thermal conversion and utilization, studied the catalytic pyrolysis behavior of biomass, and assisted supervisors to complete a provincial fund project.

Acknowledgments

This work was supported by the China National Key Research and Development Plan Project [grant number 2016YFB0600100]; and the National Natural Science Foundation of China [grant number 51922086].

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Received: 2019-10-06
Accepted: 2020-03-04
Published Online: 2020-04-10
Published in Print: 2022-01-27

© 2020 Walter de Gruyter GmbH, Berlin/Boston

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