使用FTT锥形量热仪对烟煤和烟煤-[Bmim][NO_(3)](1-丁基-3-甲基咪唑硝酸盐)混合物进行燃烧性能测试,并结合分子反应动力学方法(ReaxFF)分析1200K,1600K,1800K和2200K四... 王兰云,刘真,徐永亮,... - 《煤炭转化》 被引量: 0发表: 2022年 O3+NH→ONH+O2反应机理的量子化学研究 用密度泛函(DFT)的B3LYP...
最近在workbench中进行长杆稳定性分析,建模完成后进入Mechanical模块,可是打不开这么模块并且每次出现一下提示: Sample Text 请问是怎么回事?怎么办?回复此楼» 猜你喜欢LAMMPS计算外加电场作用下reaxff 已经有0人回复 东北大学2025级申请考核制博士招生(矿业工程/安全工程/石油工程/能源动力等方向) 已经有13人回复...
2 and O2/H2O environments: ReaxFF molecular dynamics and density functional theory study]]>doi:10.1016/j.psep.2022.03.080DENSITY functional theoryMOLECULAR dynamicsPROPANECOMBUSTIONACTIVATION energyDYNAMIC simulationPropane (R290) is a widely used environmentally friendly ref...
In particular, the ReaxFF hydrocarbon force field [Chenoweth, K.; et al. J. Phys. Chem. A2008, 112, 1040] was employed to simulate a [20 CH4 + 10 O2] model system at 500 °C. The chemical mechanism of the partial oxidation of methane was proposed on the basis of analysis of the...