Molecular Forcefield Methods for Describing Energetic Molecular Crystals: A Review
Wen Qian1, Xianggui Xue1, Jian Liu1
1Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621999, China.
Molecules (Basel, Switzerland)
|March 10, 2022
Summary
This review compares classic, consistent, and reactive molecular force fields (FFs) for energetic crystals. It highlights their applications in predicting crystal properties and suggests future research directions.
Area of Science:
- Materials Science
- Computational Chemistry
- Crystallography
Background:
- Energetic molecular crystals are crucial for military and civilian applications.
- Molecular force fields (FFs) are essential tools for understanding microscopic properties of these materials.
Purpose of the Study:
- To review and compare three main types of molecular FFs used for energetic crystals: classic FFs, consistent FFs, and reactive FFs (ReaxFF).
- To discuss the principles, applications, and limitations of these FFs in predicting various crystal properties.
Main Methods:
- The review analyzes the fundamental principles of classic, consistent, and reactive FFs.
- It examines the application of these FFs in predicting polymorph, morphology, thermodynamics, vibration spectra, thermal properties, mechanics, and reactivity of energetic crystals.
Main Results:
- A comparative overview of the three FF types is presented, detailing their strengths and weaknesses.
- The study illustrates the broad applicability of these FFs across diverse material properties.
Conclusions:
- The review summarizes the advantages and disadvantages of each FF type.
- It proposes potential future research avenues for advancing the field of molecular force fields for energetic materials.
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