High-throughput design of energetic molecules

文献情報

出版日 2023-11-02

DOI 10.1039/D3TA05002E

インパクトファクター 12.732

著者

Jian Liu, Shicao Zhao, Bowen Duan, Xudong He, Chunming Yang, Xuemei Pu, Xinben Zhang, Yonghao Xiao, Fude Nie, Wen Qian, Geng Li

原文を見る

要旨

High-throughput design offers a promising way to expedite the de novo design of novel energetic molecules, but achieving this goal necessitates accurate methods for property prediction and efficient schemes for molecular screening. Two approaches for generating energetic molecules are proposed, based on a generative model and a fragment docking scheme, respectively. A high-throughput computation (HTC) workflow based on quantum chemistry is developed for energetic molecule design. Machine learning models are established for predicting crystal density, enthalpy of formation, R–NO2 bond dissociation energy, detonation velocity, detonation pressure, detonation heat, detonation volume and detonation temperature, yielding coefficients of determination (R2) of 0.928, 0.948, 0.984, 0.989, 0.986, 0.986, 0.990 and 0.995, respectively. Thereby, an easy-to-use platform named Energetic Materials Studio (EM-Studio) integrates all the methods and models. Therein, five modules, EM-Generator, EM-QC, EM-DB, EM-ML and EM-Visualizer, work for molecule generation, HTC-aided molecule design, data management, machine learning prediction, and human–computer interaction, respectively. The effectiveness and capabilities of EM-Studio in HTC- and AI-aided molecular design are demonstrated through two cases of fused-ring energetic molecules.

掲載誌

Journal of Materials Chemistry A

CiteScore: 19.5

自己引用率: 4.7%

年間論文数: 2211

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment