Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems

Mao, Qian; Feng, Muye; Jiang, Xi Zhuo; Ren, Yihua; Luo, Kai; Duin, Adri C. T. van

doi:10.1016/j.pecs.2023.101084

articleProgress in Energy and Combustion ScienceApr 29, 2023HYBRID OA

Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems

QMQian Mao MFMuye Feng XZXi Zhuo Jiang YRYihua Ren KLKai Luo

Beijing Institute of Technology · Tsinghua University · +5 more institutions

Indexed incrossref

Abstract

Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful computational method for fundamental research in science branches such as biology, chemistry, biomedicine and physics over the past 60 years. Powered by rapidly advanced supercomputing technologies in recent decades, MD has entered the engineering domain as a first-principle predictive method for material properties, physicochemical processes, and even as a design tool. Such developments have far-reaching consequences, and are covered for the first time in the present paper, with a focus on MD for combustion and energy systems encompassing topics like gas/liquid/solid fuel oxidation, pyrolysis, catalytic combustion, heterogeneous…

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198

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Topics & keywords

Topics

Keywords

ReaxFF
Combustion
Molecular dynamics
Chemistry
Heat transfer
Nanotechnology
Chemical reaction engineering
Force field (fiction)

UN Sustainable Development Goals

Affordable and clean energy

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