Molecular Forcefield Methods for Describing Energetic Molecular Crystals: A Review

Molecular Forcefield Methods for Describing Energetic Molecular Crystals: A Review

Energetic molecular crystals are widely applied for military and civilian purposes, and molecular forcefields (FF) are indispensable for treating the microscopic issues therein. This article reviews the three types of molecular FFs that are applied widely for describing energetic crystals—classic FF...

Full description

Bibliographic Details
Main Authors:	Wen Qian, Xianggui Xue, Jian Liu, Chaoyang Zhang
Format:	Article
Language:	English
Published:	MDPI AG 2022-02-01
Series:	Molecules
Subjects:	molecular forcefield energetic molecular crystal molecular dynamics simulation ReaxFF
Online Access:	https://www.mdpi.com/1420-3049/27/5/1611

Similar Items

Application of Reaction Force Field Molecular Dynamics in Lithium Batteries
by: Zhihao Shi, et al.
Published: (2021-01-01)

REACTIVE MOLECULAR DYNAMICS SIMULATION AND CHEMICAL KINETIC EVALUATION OF COMBUSTION OF TRIETHYLALUMINIUM (TEA)
by: Rene F. B. Gonçalves, et al.

ReaxFF molecular dynamics studies on the impact of reaction conditions in polystyrene conversion through hydrothermal gasification
by: Thi Be Ta Truong, et al.
Published: (2025-05-01)

The Anisotropic Chemical Reaction Mechanism of 1,3,3-trinitroazetidine (TNAZ) under Different Shock Wave Directions by ReaxFF Reactive Molecular Dynamics Simulations
by: Junjian Li, et al.
Published: (2022-09-01)

Molecular evolution mechanisms of FOX-7 under high-pressure shock on different crystal faces
by: Jun Jiang, et al.
Published: (2022-12-01)

Nanomechanical Behavior of Pentagraphyne-Based Single-Layer and Nanotubes through Reactive Classical Molecular Dynamics
by: José Moreira de Sousa, et al.
Published: (2023-11-01)

The Effect of Crystal Seeds on Calcium Carbonate Ion Pair Formation in Aqueous Solution: A ReaxFF Molecular Dynamics Study
by: Zhengjiang Wang, et al.
Published: (2022-10-01)

On the Mechanical Properties and Fracture Patterns of Biphenylene-Based Nanotubes: A Reactive Molecular Dynamics Study
by: Hudson Rodrigues Armando, et al.
Published: (2024-05-01)

Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential
by: Zacharias G. Fthenakis, et al.
Published: (2022-08-01)

Investigation of the interaction between vitrinite and inertinite of Xinjiang Wucaiwan coal in pyrolysis by ReaxFF molecular dynamics simulation
by: Haizhou Chang, et al.
Published: (2019-12-01)

Roadmap for densification in cold sintering: Chemical pathways
by: Arnaud Ndayishimiye, et al.
Published: (2020-07-01)

Corrosion of Iron Covered with Iron Oxide Film by Chlorine and Hydrogen Chloride Gases: A Molecular Dynamics Simulation Study Using the ReaxFF
by: Yinan Qiu, et al.
Published: (2022-06-01)

Gas phase product evolution during high temperature pyrolysis of PTFE: Development of ReaxFF simulation protocol
by: Aaron D. Ajeti, et al.
Published: (2024-08-01)

A ReaxFF molecular dynamics and RRKM ab initio based study on degradation of indene
by: S. Rasoul Hashemi, et al.
Published: (2023-03-01)

Mechano-Chemical Properties and Tribological Performance of Thin Perfluoropolyether (PFPE) Lubricant Film under Environmental Contaminants
by: Yeonjin Jung, et al.
Published: (2023-07-01)

Molecular Simulation of Graphene Growth Reactions at Various Temperatures Derived from Benzene in Coal Tar Aromatic Hydrocarbons
by: Shuhan Zhao, et al.
Published: (2025-01-01)

Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions
by: Shi Yu, et al.
Published: (2021-12-01)

Hydrostatic compression and pressure phase transition of major Portland cement constituents – Insights via molecular dynamics modeling
by: Ingrid M. Padilla Espinosa, et al.
Published: (2022-03-01)

Insights into the reaction pathways of platinum dissolution and oxidation during electrochemical processes
by: Sumit Bawari, et al.
Published: (2023-02-01)

Atomic-Level Description of Chemical, Topological, and Surface Morphology Aspects of Oxide Film Grown on Polycrystalline Aluminum during Thermal Oxidation—Reactive Molecular Dynamics Simulations
by: Marcela E. Trybula, et al.
Published: (2023-09-01)

Kinetic characteristics and reactive behaviors of HSW vitrinite coal pyrolysis: A comprehensive analysis based on TG-MS experiments, kinetics models and ReaxFF MD simulations
by: Hongcun Bai, et al.
Published: (2021-11-01)

Comparative Studies on Thermal Decompositions of Dinitropyrazole-Based Energetic Materials
by: Jing Zhou, et al.
Published: (2021-11-01)

Experimental investigation and ReaxFF simulation on pore structure evolution mechanism during coalification of coal macromolecules in different ranks
by: Wu Li, et al.
Published: (2024-12-01)

Atomistic Insights into the Influence of High Concentration H<sub>2</sub>O<sub>2</sub>/H<sub>2</sub>O on Al Nanoparticles Combustion: ReaxFF Molecules Dynamics Simulation
by: Xindong Yu, et al.
Published: (2024-03-01)

EZFF: Python library for multi-objective parameterization and uncertainty quantification of interatomic forcefields for molecular dynamics
by: Aravind Krishnamoorthy, et al.
Published: (2021-01-01)

Reaction Molecular Dynamics Study on the Mechanism of Alkali Metal Sodium at the Initial Stage of Naphthalene Pyrolysis Evolution
by: Di Wu, et al.
Published: (2023-08-01)

Reactive molecular dynamics simulation on the disintegration of Kapton and Upilex-S during atomic oxygen impact
by: Shiying Qiao, et al.
Published: (2023-08-01)

Comparison of H<sub>2</sub>O Adsorption and Dissociation Behaviors on Rutile (110) and Anatase (101) Surfaces Based on ReaxFF Molecular Dynamics Simulation
by: He Zhou, et al.
Published: (2023-09-01)

A Molecular Understanding of the Flame Retardant Mechanism of Zinc Stannate/Polypropylene Composites via ReaxFF Simulations
by: Jun Li, et al.
Published: (2023-05-01)

Quantifying defects in graphene oxide structures
by: Sownyak Mondal, et al.
Published: (2024-03-01)

Design of Multi-Layer Graphene Membrane with Descending Pore Size for 100% Water Desalination by Simulation Using ReaxFF
by: Qusai Ibrahim, et al.
Published: (2022-10-01)

Reactive molecular dynamics insight into the thermal decomposition mechanism of 2,6-Bis(picrylamino)-3,5-dinitropyridine
by: Jianbo Fu, et al.
Published: (2024-03-01)

Thermal decomposition of n-hexane in organic Rankine cycle: a study combined ReaxFF reactive molecular dynamic and density functional theory
by: Wei Liu, et al.
Published: (2023-09-01)

Experimental and molecular dynamics study on combustion characteristics of non-stick coal
by: Yinhui Wang
Published: (2024-10-01)

Mechanism of OH*-Modified 4H-SiC Surface with Scratches Based on ReaxFF MD Simulation
by: Dongxiao Yan, et al.
Published: (2025-02-01)

Reactive molecular dynamics simulations of soot formation in acetylene combustion with hydrogen addition
by: Yang Wang, et al.
Published: (2021-11-01)

Exploring the ultramicropore structure evolution and the methane adsorption of tectonically deformed coals in molecular terms
by: Longgui Peng, et al.
Published: (2024-11-01)

Reactive molecular dynamics simulations of the initial oxidation and passivation of Fe-Cr alloy steel
by: Guojian Liu, et al.
Published: (2024-12-01)

Coupling Effect of Non-Ignition Impact and Heat on the Decay of FOX-7
by: Chongchong She, et al.
Published: (2022-11-01)

Probing the Influence of Surface Chemical Functionalization on Graphene Nanoplatelets-Epoxy Interfacial Shear Strength Using Molecular Dynamics
by: Hashim Al Mahmud, et al.
Published: (2023-01-01)