基于量子化学理论二硝酰胺铵(AND)热力学参数计算
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- 英文论文题名：Thermochemistry Calculation of Ammonium Dinitramide(ADN) with Quantum Chemistry Theory
- 论文作者：刘星 ; 李国岫 ; 李洪萌 ; 李源
- 英文论文作者：Xing Liu ; Guo Xiu Li ; Hong Meng Li ; Yuan Li ; School of Mechanical ; Electronic and Control Engineering ; University of Beijing Jiaotong
- 年：2016
- 作者机构：北京交通大学机械与电子工程学院;
- 论文关键词：AND热力学参数 ; 密度泛函理论 ; 温度系数
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十六分会：燃烧化学
- 语种：中文
- 分类号：O641.121;O642.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十六分会 ; 燃烧化学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：204k
- 原文格式：D
- 会议级别：全国
摘要
基于量子化学理论,采用高级别的第一原理中的从头算法和如今十分普遍的密度泛函理论相结合,应用Gaussiano9计算在高温段和低温段下的ADN分子的热力学参数,包括定压比热容、焓、熵;根据获得的数据,应用FITDAT公用程序拟合出温度系数,以配合CHEMKIN-PRO模拟化学反应的动力学文件使用。
Based on quantum chemistry theory, utilizing the combination of high-level algorithm, ab initio of first principles, and the prevailing theory-Density Functional Theory(DFT), calculate the thermochemistry parameters of ADN under the high and low temperature respectively with the Gaussian 09 software, including the specific heat capacity of constant pressure,enthalpy and entropy. According to the data of calculation, fit the temperature parameters with the FITDAT program, in order to assist the dynamic files in modeling chemical reactions with the CHEMKIN-PRO software.
Based on quantum chemistry theory, utilizing the combination of high-level algorithm, ab initio of first principles, and the prevailing theory-Density Functional Theory(DFT), calculate the thermochemistry parameters of ADN under the high and low temperature respectively with the Gaussian 09 software, including the specific heat capacity of constant pressure,enthalpy and entropy. According to the data of calculation, fit the temperature parameters with the FITDAT program, in order to assist the dynamic files in modeling chemical reactions with the CHEMKIN-PRO software.
引文
[1]Oleg P.Korobeinichev,Tatyaba A.Bolshova,Alexander A.Paletsky.S.Combustion and Flame.2001,126:1516-1523.
[2]A.M.Mebel,M.C.Lin,K.Morokuma.J.Phys.Chem.1995,99:6842-6848
[3]Gustavo F.Velardez,Saman Alavi,Donald L.Thopson.JOURNAL OF CHEMICAL PHYSICS,2003,119,13.
[4]J.Park,D.Chakraborty,M.C.Lin.Twenty-Seventh Symposium on Combustion.1998.2351-2357
[5]N.E.Ermolin.Combustion,Explosion and shock Waves.2007,43,5:549-561,
[2]A.M.Mebel,M.C.Lin,K.Morokuma.J.Phys.Chem.1995,99:6842-6848
[3]Gustavo F.Velardez,Saman Alavi,Donald L.Thopson.JOURNAL OF CHEMICAL PHYSICS,2003,119,13.
[4]J.Park,D.Chakraborty,M.C.Lin.Twenty-Seventh Symposium on Combustion.1998.2351-2357
[5]N.E.Ermolin.Combustion,Explosion and shock Waves.2007,43,5:549-561,