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Promising High-Energy-Density Materials

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".

Deadline for manuscript submissions: closed (31 October 2021) | Viewed by 24250

Special Issue Editor

Institute for Computation in Molecular and Materials Science, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China
Interests: physical chemistry; computational quantum chemistry; molecular dynamics simulation; computational energetic materials science; molecular design of high energy density compounds

Special Issue Information

Dear Colleagues,

Energetic materials (EMs) have been applied widely in the field of national economy and national defense. Ideal EMs not only have high energy, but also excellent stability (low sensitivity). However, the energy level and sensitivity (initiation reactivity) are mutually conditioned. Therefore, in the research of EMs, how to balance this pair of inherently mutual contradictory performances to get new EMs with both high energy and low sensitivity has always been an ultimate goal. At present, the development of EMs has already entered into the era of high energy density materials (HEDMs). Much progress has been made to date and some potential candidates of HEDMs have been designed and synthesized. However, they still cannot keep up with the requirements of the rapid developments in modern industry. There is a continuing demand for seeking promising HEDMs. In addition, several basic problems of HEDMs still remain unknown, which include the limits of energy levels, the inherent nature of sensitivity, the restricted relationship between energy and sensitivity, general design principles, etc. Therefore, authors are invited to submit manuscripts to this Molecules Special Issue, entitled “Promising High-Energy-Density Materials,” in which all aspects related to HEDMs are included. The objective of this Special Issue is to gather contributions that advance the design and synthesis of HEDMs or shed light on theoretical aspects of the physical processes involved, from a computational perspective.

Prof. Dr. Weihua Zhu
Guest Editor

Manuscript Submission Information

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Keywords

  • new types of high energy density materials
  • physical chemistry of EMs
  • general design principles
  • structure-property relationship
  • limit of energy level
  • inherent nature of sensitivity
  • restricted relationship between energy and sensitivity

Published Papers (11 papers)

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Research

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10 pages, 2483 KiB  
Article
Comparative Thermal Research on Energetic Molecular Perovskite Structures
by Jing Zhou, Junlin Zhang, Shaoli Chen, Fengqi Zhao, Lili Qiu, Zihui Meng, Li Ding, Bozhou Wang and Qing Pan
Molecules 2022, 27(3), 805; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27030805 - 26 Jan 2022
Cited by 10 | Viewed by 2255
Abstract
Molecular perovskites are promising practicable energetic materials with easy access and outstanding performances. Herein, we reported the first comparative thermal research on energetic molecular perovskite structures of (C6H14N2)[NH4(ClO4)3], (C6H [...] Read more.
Molecular perovskites are promising practicable energetic materials with easy access and outstanding performances. Herein, we reported the first comparative thermal research on energetic molecular perovskite structures of (C6H14N2)[NH4(ClO4)3], (C6H14N2)[Na(ClO4)3], and (C6H14ON2)[NH4(ClO4)3] through both calculation and experimental methods with different heating rates such as 2, 5, 10, and 20 °C/min. The peak temperature of thermal decompositions of (C6H14ON2)[NH4(ClO4)3] and (C6H14N2) [Na(ClO4)3] were 384 and 354 °C at the heating rate of 10 °C/min, which are lower than that of (C6H14N2)[NH4(ClO4)3] (401 °C). The choice of organic component with larger molecular volume, as well as the replacement of ammonium cation by alkali cation weakened the cubic cage skeletons; meanwhile, corresponding kinetic parameters were calculated with thermokinetics software. The synergistic catalysis thermal decomposition mechanisms of the molecular perovskites were also investigated based on condensed-phase thermolysis/Fourier-transform infrared spectroscopy method and DSC-TG-FTIR-MS quadruple technology at different temperatures. Full article
(This article belongs to the Special Issue Promising High-Energy-Density Materials)
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9 pages, 2267 KiB  
Article
Nitration of Chitin Monomer: From Glucosamine to Energetic Compound
by Hui Dou, Yuxuan Zheng, Manyi Qu, Peng Chen, Chunlin He, Michael Gozin and Siping Pang
Molecules 2021, 26(24), 7531; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26247531 - 12 Dec 2021
Viewed by 2645
Abstract
The nitration of chitin monomer in a mixture of nitric acid and acetic anhydride was conducted and a highly nitrated (3R,4R,6R)-3-acetamido-6-((nitrooxy)methyl)tetrahydro-2H-pyran-2,4,5-triyl trinitrate (1) was obtained. Its structure was fully characterized using infrared spectroscopy, NMR spectroscopy, elemental analysis, and X-ray [...] Read more.
The nitration of chitin monomer in a mixture of nitric acid and acetic anhydride was conducted and a highly nitrated (3R,4R,6R)-3-acetamido-6-((nitrooxy)methyl)tetrahydro-2H-pyran-2,4,5-triyl trinitrate (1) was obtained. Its structure was fully characterized using infrared spectroscopy, NMR spectroscopy, elemental analysis, and X-ray diffraction. Compound 1 possesses good density (ρ: 1.721 g·cm−3) and has comparable detonation performance (Vd: 7717 m·s−1; P: 25.6 GPa) to that of nitrocellulose (NC: Vd: 7456 m·s−1; P: 23 GPa; Isp = 239 s) and microcrystalline nitrocellulose (MCNC; Vd: 7683 m·s−1; P: 25 GPa; Isp = 250 s). However, Compound 1 has much lower impact sensitivity (IS: 15 J) than the regular nitrocellulose (NC; IS: 3.2 J) and MCNC (IS: 2.8 J). Compound 1 was calculated to exhibit a good specific impulse (Isp: 240 s), which is comparable with NC (Isp: 239 s) and MCNC (Isp: 250 s). By replacing the nitrocellulose with Compound 1 in typical propellants JA2, M30, and M9, the specific impulse was improved by up to 4 s. These promising properties indicate that Compound 1 has a significant potential as an energetic component in solid propellants. Full article
(This article belongs to the Special Issue Promising High-Energy-Density Materials)
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10 pages, 2438 KiB  
Article
Synthesis of Energetic 7-Nitro-3,5-dihydro-4H-pyrazolo[4,3-d][1,2,3]triazin-4-one Based on a Novel Hofmann-Type Rearrangement
by Fu-Qiang Bi, Yi-Fen Luo, Jun-Lin Zhang, Huan Huo and Bo-Zhou Wang
Molecules 2021, 26(23), 7319; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26237319 - 02 Dec 2021
Cited by 3 | Viewed by 1808
Abstract
Rearrangement reactions are efficient strategies in organic synthesis and contribute enormously to the development of energetic materials. Here, we report on the preparation of a fused energetic structure of 7-nitro-3,5-dihydro-4H-pyrazolo[4,3-d][1,2,3]triazin-4-one (NPTO) based on a novel Hofmann-type rearrangement. The 1,2,3-triazine [...] Read more.
Rearrangement reactions are efficient strategies in organic synthesis and contribute enormously to the development of energetic materials. Here, we report on the preparation of a fused energetic structure of 7-nitro-3,5-dihydro-4H-pyrazolo[4,3-d][1,2,3]triazin-4-one (NPTO) based on a novel Hofmann-type rearrangement. The 1,2,3-triazine unit was introduced into the fused bicyclic skeleton from a pyrazole unit for the first time. The new compound of NPTO was fully characterized using multinuclear NMR and IR spectroscopy, elemental analysis as well as X-ray diffraction studies. The thermal behaviors and detonation properties of NPTO were investigated through a differential scanning calorimetry (DSC-TG) approach and EXPLO5 program-based calculations, respectively. The calculation results showed similar detonation performances between NPTO and the energetic materials of DNPP and ANPP, indicating that NPTO has a good application perspective in insensitive explosives and propellants. Full article
(This article belongs to the Special Issue Promising High-Energy-Density Materials)
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18 pages, 3876 KiB  
Article
Computational Design of High Energy RDX-Based Derivatives: Property Prediction, Intermolecular Interactions, and Decomposition Mechanisms
by Li Tang and Weihua Zhu
Molecules 2021, 26(23), 7199; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26237199 - 27 Nov 2021
Cited by 1 | Viewed by 1754
Abstract
A series of new high-energy insensitive compounds were designed based on 1,3,5-trinitro-1,3,5-triazinane (RDX) skeleton through incorporating -N(NO2)-CH2-N(NO2)-, -N(NH2)-, -N(NO2)-, and -O- linkages. Then, their electronic structures, heats of formation, detonation properties, and impact [...] Read more.
A series of new high-energy insensitive compounds were designed based on 1,3,5-trinitro-1,3,5-triazinane (RDX) skeleton through incorporating -N(NO2)-CH2-N(NO2)-, -N(NH2)-, -N(NO2)-, and -O- linkages. Then, their electronic structures, heats of formation, detonation properties, and impact sensitivities were analyzed and predicted using DFT. The types of intermolecular interactions between their bimolecular assemble were analyzed. The thermal decomposition of one compound with excellent performance was studied through ab initio molecular dynamics simulations. All the designed compounds exhibit excellent detonation properties superior to 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), and lower impact sensitivity than CL-20. Thus, they may be viewed as promising candidates for high energy density compounds. Overall, our design strategy that the construction of bicyclic or cage compounds based on the RDX framework through incorporating the intermolecular linkages is very beneficial for developing novel energetic compounds with excellent detonation performance and low sensitivity. Full article
(This article belongs to the Special Issue Promising High-Energy-Density Materials)
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12 pages, 3878 KiB  
Article
5-Nitrotetrazol and 1,2,4-Oxadiazole Methylene-Bridged Energetic Compounds: Synthesis, Crystal Structures and Performances
by Jiarong Zhang, Fuqiang Bi, Zhi Yang, Qi Xue and Bozhou Wang
Molecules 2021, 26(23), 7072; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26237072 - 23 Nov 2021
Cited by 4 | Viewed by 1807
Abstract
A new structural type for melt cast materials was designed by linking nitrotetrazole ring with 1,2,4-oxadiazole through a N-CH2-C bridge for the first time. Three N-CH2-C linkage bridged energetic compounds, including 3-((5-nitro-2H-tetrazol-2-yl) methyl)-1,2,4-oxadiazole (NTOM), 3-((5-nitro-2H-tetrazol-2-yl)methyl)-5-(trifluoromethyl)-1,2,4 -oxadiazole (NTOF) and 3-((5-nitro-2H-tetrazol-2-yl)methyl)-5-amine-1,2,4-oxadiazole [...] Read more.
A new structural type for melt cast materials was designed by linking nitrotetrazole ring with 1,2,4-oxadiazole through a N-CH2-C bridge for the first time. Three N-CH2-C linkage bridged energetic compounds, including 3-((5-nitro-2H-tetrazol-2-yl) methyl)-1,2,4-oxadiazole (NTOM), 3-((5-nitro-2H-tetrazol-2-yl)methyl)-5-(trifluoromethyl)-1,2,4 -oxadiazole (NTOF) and 3-((5-nitro-2H-tetrazol-2-yl)methyl)-5-amine-1,2,4-oxadiazole (NTOA), were designed and synthesized through a two-step reaction by using 2-(5-nitro-2H-tetrazole -2-yl)acetonitrile as the starting material. The synthesized compounds were fully characterized by NMR (1H, 13C), IR spectroscopy and elemental analysis. The single crystals of NTOM, NTOF and NTOA were successfully obtained and investigated by single-crystal X-ray diffraction. The thermal stabilities of these compounds were evaluated by DSC-TG measurements, and their apparent activation energies were calculated by Kissinger and Ozawa methods. The crystal densities of the three compounds were between 1.66 g/cm3 (NTOA) and 1.87 g/cm3 (NTOF). The impact and friction sensitivities were measured by standard BAM fall-hammer techniques, and their detonation performances were computed using the EXPLO 5 (v. 6.04) program. The detonation velocities of the three compounds are between 7271 m/s (NTOF) and 7909 m/s (NTOM). The impact sensitivities are >40 J, and the friction sensitivities are >360 N. NTOM, NTOF and NTOA are thermally stable, with decomposition points > 240 °C. The melting points of NTOM and NTOF are 82.6 °C and 71.7 °C, respectively. Hence, they possess potential to be used as melt cast materials with good thermal stabilities and better detonation performances than TNT. Full article
(This article belongs to the Special Issue Promising High-Energy-Density Materials)
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19 pages, 6801 KiB  
Article
Comparative Studies on Thermal Decompositions of Dinitropyrazole-Based Energetic Materials
by Jing Zhou, Chongmin Zhang, Huan Huo, Junlin Zhang, Zihui Meng, Tao Yu, Yingzhe Liu, Xiaolong Fu, Lili Qiu and Bozhou Wang
Molecules 2021, 26(22), 7004; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26227004 - 19 Nov 2021
Cited by 8 | Viewed by 1707
Abstract
Dinitropyrazole is an important structure for the design and synthesis of energetic materials. In this work, we reported the first comparative thermal studies of two representative dinitropyrazole-based energetic materials, 4-amino-3,5-dinitropyrazole (LLM-116) and its novel trimer derivative (LLM-226). Both the experimental and theoretical results [...] Read more.
Dinitropyrazole is an important structure for the design and synthesis of energetic materials. In this work, we reported the first comparative thermal studies of two representative dinitropyrazole-based energetic materials, 4-amino-3,5-dinitropyrazole (LLM-116) and its novel trimer derivative (LLM-226). Both the experimental and theoretical results proved the active aromatic N-H moiety would cause incredible variations in the physicochemical characteristics of the obtained energetic materials. Thermal behaviors and kinetic studies of the two related dinitropyrazole-based energetic structures showed that impressive thermal stabilization could be achieved after the trimerization, but also would result in a less concentrated heat-release process. Detailed analysis of condensed-phase systems and the gaseous products during the thermal decomposition processes, and simulation studies based on ReaxFF force field, indicated that the ring opening of LLM-116 was triggered by hydrogen transfer of the active aromatic N-H moiety. In contrast, the initial decomposition of LLM-226 was caused by the rupture of carbon-nitrogen bonds at the diazo moiety. Full article
(This article belongs to the Special Issue Promising High-Energy-Density Materials)
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12 pages, 2915 KiB  
Article
Compression Behavior and Vibrational Properties of New Energetic Material LLM-105 Analyzed Using the Dispersion-Corrected Density Functional Theory
by Tianming Li, Junyu Fan, Zhuoran Wang, Hanhan Qi, Yan Su and Jijun Zhao
Molecules 2021, 26(22), 6831; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26226831 - 12 Nov 2021
Cited by 4 | Viewed by 1428
Abstract
The 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a newly energetic material with an excellent performance and low sensitivity and has attracted considerable attention. On the basis of the dispersion-corrected density functional theory (DFT-D), the high-pressure responses of vibrational properties, in conjunction with structural properties, are used [...] Read more.
The 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a newly energetic material with an excellent performance and low sensitivity and has attracted considerable attention. On the basis of the dispersion-corrected density functional theory (DFT-D), the high-pressure responses of vibrational properties, in conjunction with structural properties, are used to understand its intermolecular interactions and anisotropic properties under hydrostatic and uniaxial compressions. At ambient and pressure conditions, the DFT-D scheme could reasonably describe the structural parameters of LLM-105. The hydrogen bond network, resembling a parallelogram shape, links two adjacent molecules and contributes to the structure stability under hydrostatic compression. The anisotropy of LLM-105 is pronounced, especially for Raman spectra under uniaxial compression. Specifically, the red-shifts of modes are obtained for [100] and [010] compressions, which are caused by the pressure-induced enhance of the strength of the hydrogen bonds. Importantly, coupling modes and discontinuous Raman shifts are observed along [010] and [001] compressions, which are related to the intramolecular vibrational redistribution and possible structural transformations under uniaxial compressions. Overall, the detailed knowledge of the high-pressure responses of LLM-105 is established from the atomistic level. Uniaxial compression responses provide useful insights for realistic shock conditions. Full article
(This article belongs to the Special Issue Promising High-Energy-Density Materials)
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13 pages, 4802 KiB  
Article
4,5-Dicyano-1,2,3-Triazole—A Promising Precursor for a New Family of Energetic Compounds and Its Nitrogen-Rich Derivatives: Synthesis and Crystal Structures
by Wenli Cao, Jian Qin, Jianguo Zhang and Valery P. Sinditskii
Molecules 2021, 26(21), 6735; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26216735 - 07 Nov 2021
Cited by 10 | Viewed by 2795
Abstract
The nitrogen-rich compounds and intermediates with structure of monocyclic, bicyclic, and fused rings based on 1,2,3-triazole were synthesized and prepared by using a promising precursor named 4,5-dicyano-1,2,3-triazole, which was obtained by the cyclization reaction of diaminomaleonitrile. Their structure and configurational integrity were assessed [...] Read more.
The nitrogen-rich compounds and intermediates with structure of monocyclic, bicyclic, and fused rings based on 1,2,3-triazole were synthesized and prepared by using a promising precursor named 4,5-dicyano-1,2,3-triazole, which was obtained by the cyclization reaction of diaminomaleonitrile. Their structure and configurational integrity were assessed by Fourier transform-infrared spectroscopy (FT-IR), mass spectrometry (MS), and elemental analysis (EA). Additionally, fourteen compounds were further confirmed by X-ray single crystal diffraction. Meanwhile, the physical properties of four selected compounds (3·H2O, 6·H2O, 10·H2O, and 16) including thermal stability, detonation parameters, and sensitivity were also estimated. All these compounds could be considered to construct more abundant 1,2,3-triazole-based neutral energetic molecules, salts, and complex compounds, which need to continue study in the future in the field of energetic materials. Full article
(This article belongs to the Special Issue Promising High-Energy-Density Materials)
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12 pages, 1742 KiB  
Article
Chelate Coordination Compounds as a New Class of High-Energy Materials: The Case of Nitro-Bis(Acetylacetonato) Complexes
by Danijela S. Kretić, Ivana S. Veljković, Aleksandra B. Đunović and Dušan Ž. Veljković
Molecules 2021, 26(18), 5438; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26185438 - 07 Sep 2021
Cited by 2 | Viewed by 1834
Abstract
The existence of areas of strongly positive electrostatic potential in the central regions of the molecular surface of high-energy molecules is a strong indicator that these compounds are very sensitive towards detonation. Development of high-energy compounds with reduced sensitivity towards detonation and high [...] Read more.
The existence of areas of strongly positive electrostatic potential in the central regions of the molecular surface of high-energy molecules is a strong indicator that these compounds are very sensitive towards detonation. Development of high-energy compounds with reduced sensitivity towards detonation and high efficiency is hard to achieve since the energetic molecules with high performance are usually very sensitive. Here we used Density Functional Theory (DFT) calculations to study a series of bis(acetylacetonato) and nitro-bis(acetylacetonato) complexes and to elucidate their potential application as energy compounds with moderate sensitivities. We calculated electrostatic potential maps for these molecules and analyzed values of positive potential in the central portions of molecular surfaces in the context of their sensitivity towards detonation. Results of the analysis of the electrostatic potential demonstrated that nitro-bis(acetylacetonato) complexes of Cu and Zn have similar values of electrostatic potential in the central regions (25.25 and 25.06 kcal/mol, respectively) as conventional explosives like TNT (23.76 kcal/mol). Results of analysis of electrostatic potentials and bond dissociation energies for the C-NO2 bond indicate that nitro-bis(acetylacetonato) complexes could be used as potential energetic compounds with satisfactory sensitivity and performance. Full article
(This article belongs to the Special Issue Promising High-Energy-Density Materials)
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9 pages, 2112 KiB  
Article
Molecular Dynamics Simulations for Effects of Fluoropolymer Binder Content in CL-20/TNT Based Polymer-Bonded Explosives
by Shenshen Li and Jijun Xiao
Molecules 2021, 26(16), 4876; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26164876 - 12 Aug 2021
Cited by 13 | Viewed by 2285
Abstract
In order to better understand the role of binder content, molecular dynamics (MD) simulations were performed to study the interfacial interactions, sensitivity and mechanical properties of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/2,4,6-trinitrotoluene (CL-20/TNT) based polymer-bonded explosives (PBXs) with fluorine rubber F2311. The binding energy between CL-20/TNT [...] Read more.
In order to better understand the role of binder content, molecular dynamics (MD) simulations were performed to study the interfacial interactions, sensitivity and mechanical properties of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/2,4,6-trinitrotoluene (CL-20/TNT) based polymer-bonded explosives (PBXs) with fluorine rubber F2311. The binding energy between CL-20/TNT co-crystal (1 0 0) surface and F2311, pair correlation function, the maximum bond length of the N–NO2 trigger bond, and the mechanical properties of the PBXs were reported. From the calculated binding energy, it was found that binding energy increases with increasing F2311 content. Additionally, according to the results of pair correlation function, it turns out that H–O hydrogen bonds and H–F hydrogen bonds exist between F2311 molecules and the molecules in CL-20/TNT. The length of trigger bond in CL-20/TNT were adopted as theoretical criterion of sensitivity. The maximum bond length of the N–NO2 trigger bond decreased very significantly when the F2311 content increased from 0 to 9.2%. This indicated increasing F2311 content can reduce sensitivity and improve thermal stability. However, the maximum bond length of the N–NO2 trigger bond remained essentially unchanged when the F2311 content was further increased. Additionally, the calculated mechanical data indicated that with the increase in F2311 content, the rigidity of CL-20/TNT based PBXs was decrease, the toughness was improved. Full article
(This article belongs to the Special Issue Promising High-Energy-Density Materials)
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Review

Jump to: Research

20 pages, 2469 KiB  
Review
Molecular Forcefield Methods for Describing Energetic Molecular Crystals: A Review
by Wen Qian, Xianggui Xue, Jian Liu and Chaoyang Zhang
Molecules 2022, 27(5), 1611; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27051611 - 28 Feb 2022
Cited by 9 | Viewed by 2622
Abstract
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 FFs, consistent FFs, [...] Read more.
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 FFs, consistent FFs, and reactive FFs (ReaxFF). The basic principle of each type of FF is briefed and compared, with the application introduced, predicting polymorph, morphology, thermodynamics, vibration spectra, thermal property, mechanics, and reactivity. Finally, the advantages and disadvantages of these FFs are summarized, and some directions of future development are suggested. Full article
(This article belongs to the Special Issue Promising High-Energy-Density Materials)
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