ReaxFF Force Field in Molecular Dynamic Simulation of Reactive System

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Izadi Mohammad Ebrahim; SABZYAN HASSAN

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Journal: Nashrieh Shimi va Mohandesi Shimi Iran Year:2020 | Volume:38 | Issue:4 (94) Page(s): 1-21

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Information Journal Paper

Title

ReaxFF Force Field in Molecular Dynamic Simulation of Reactive System

Author(s)

Izadi Mohammad Ebrahim | SABZYAN HASSAN | Issue Writer Certificate

Keywords

Reactive Molecular Dynamic (RMD) SimulationQ1

ReaxFF Force FieldQ1

Bonding Potential FunctionQ1

Non-Bonding InteractionsQ1

Chemical Reaction SystemQ1

Abstract

In this review article, the potential functions of the reactive force field ReaxFF used in reactive molecular dynamics (RMD) simulations are introduced and described. This force field with its special potential functions is used to simulate Chemical Reaction Systems with accuracies close to those of quantum chemical calculations within reasonable computation times, even with about one million atoms on high-performance computing facilities. Variations of the partial charges of atoms during chemical reactions can also be calculated and probed within RMD simulations with accuracies very close to those calculated by density functional methods. In addition to the general potential functions incorporated in non-reactive force fields, in ReaxFF Force Field, there are a number of special (usually complex) potential functions describing details of the bonding structures and charge states of atoms in different coordination states and chemical and solvent environments. All of these potential functions are described in this paper, and examples are calculated and plotted to demonstrate clearly their behavior and their corresponding chemical and physical backgrounds. Finally, important evolutions of the ReaxFF Force Field and a few of its applications have been presented.

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APA: Copy

Izadi, Mohammad Ebrahim, & SABZYAN, HASSAN. (2020). ReaxFF Force Field in Molecular Dynamic Simulation of Reactive System. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), 38(4 (94) ), 1-21. SID. https://sid.ir/paper/404935/en

Vancouver: Copy

Izadi Mohammad Ebrahim, SABZYAN HASSAN. ReaxFF Force Field in Molecular Dynamic Simulation of Reactive System. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN)[Internet]. 2020;38(4 (94) ):1-21. Available from: https://sid.ir/paper/404935/en

IEEE: Copy

Mohammad Ebrahim Izadi, and HASSAN SABZYAN, “ReaxFF Force Field in Molecular Dynamic Simulation of Reactive System,” NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), vol. 38, no. 4 (94) , pp. 1–21, 2020, [Online]. Available: https://sid.ir/paper/404935/en

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