REAXFF

作品数：181被引量：419H指数：11
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相关作者：李晓霞郑默郭力何远航郭欣更多>>
相关机构：中国科学院过程工程研究所中国科学院大学北京理工大学华中科技大学更多>>
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  • 期刊=Chinese Journal of Chemical Engineeringx
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Exploring the metallurgical coke thermal properties in viewpoint of experiment and molecular simulation
《Chinese Journal of Chemical Engineering》2024年第11期253-265,共13页Zhao Lei Qiannan Yue Qin Pei Ji Chen Qiang Ling Liu Lei Gangli Zhu Ping Cui 
supported by National Natural Science Foundation of China(22478004,22078002 and 21878001);Joint Fund of the Yulin University and the Dalian National Laboratory for Clean Energy(YLU-DNL Fund 2022002);Major Project of Philosophy and Social Science Research in Anhui Universities Supported by Department of Education Anhui Province(2023AH040333).
The Chinese standard method of GB/T 4000e2017 was unable to accurately measure the coke thermal properties in the large blast furnace.Therefore,the coke compressive strength(CCS)test at a high temperature was designed...
关键词：Coke model ReaxFF MD Coke solution loss Coke fracture 
Evaluating two stages of silicone-containing arylene resin oxidation via experiment and molecular simulation
《Chinese Journal of Chemical Engineering》2024年第2期189-202,共14页Jiangtao Cai Qingfu Huang Huan Chen Tao Zhang Bo Niu Yayun Zhang Donghui Long 
financially supported by National Natural Science Foundation of China(22008073,22078100,21878091);Shanghai Sailing Program(20YF1410600)。
Silicon-containing aryl acetylene resin(PSA)is a new type of high-temperature resistant resin with excellent oxidation resistance,whereas antioxidant reaction mechanism of PSA resin under ultra-high temperatures still...
关键词：PSA resin Oxidative degradation Thermogravimetric analysis DAEM reaction kinetics ReaxFF simulation 
Mechanism analysis and simulation of methyl methacrylate production coupled chemical looping gasification system被引量：1
《Chinese Journal of Chemical Engineering》2021年第9期184-196,共13页Wende Tian Haoran Zhang Zhe Cui Xiude Hu 
supported by the National Natural Science Foundation of China(21576143);Foundation of State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering(2020-KF-13)。
Nowadays,the efficient and cleaner utilization of coal have attracted wide attention due to the rich coal and rare oil/gas resources structure in China.Coal chemical looping gasification(CCLG)is a promising coal utili...
关键词：ReaxFF MD simulation CCLG-MMA system simulation Sensitivity analysis Plant wide control 
Structure and dynamics of water in TiO_(2) nano slits:The influence of interfacial interactions and pore sizes
《Chinese Journal of Chemical Engineering》2021年第3期67-74,共8页Mingjie Wei Yong Wang 
Financial support from the National Key Research and Development Program of China(2017YFC0403902);the Jiangsu Natural Science Foundations(BK20190085).
The interaction of water with TiO_(2) surfaces is of enduring interest because of wide applications of the TiO_(2) materials in aqueous environments.The structure and dynamic properties of water molecules in TiO_(2) n...
关键词：TiO_(2) WATER Molecular dynamics REAXFF NANOPORE Transport 
Pyrolysis of vulcanized styrene-butadiene rubber via ReaxFF molecular dynamics simulation被引量：1
《Chinese Journal of Chemical Engineering》2021年第3期94-102,共9页Yinbin Wang Senjun Yao Wei Wang Chenglong Qiu Jing Zhang Shengwei Deng Hong Dong Chuan Wu Jianguo Wang 
The authors would like to express appreciation for the support of National Key Research and Development Program of China(Grant No.2018YFC1902601).
Styrene-butadiene rubber(SBR)is widely used in tires in the automotive segment and vulcanization using sulfur is a common process to enhance its mechanical properties.However,the addition of sulfur as the cross-linkin...
关键词：PYROLYSIS REAXFF Molecular simulation Vulcanized Styrene-butadiene rubber Sulfur products 
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