摘要
采用密度泛函理论,研究丙三醇各种反应途径的热力学和动力学性质,确定丙三醇裂解的主要裂解路径。结果发现:丙三醇主要通过脱水反应形成甲醛、乙醛和丙烯醛,反应活化能在53～65kcal/mol。将丙三醇的裂解机理应用于1,2-丙二醇和1,3-丙二醇,推导1,2-丙二醇的主要裂解产物是丙醛、丙酮和乙醛,而1,3-丙二醇的主要裂解产物是甲醛、乙醛和丙烯醛。无氧裂解实验与理论推导具有高度一致性。
This paper reports the use of density functional theory（DFT） for exploring the thermodynamic and kinetic properties of bond dissociation reaction and transition state reaction and the subsequent prediction of pyrolysis pathways.Major products such as formaldehyde,acetaldehyde and acrolein were observed during the dehydration reaction of glycerol.The activation energy of dehydration reaction was in the range of 53.64 kcal/mol to 64.98 kcal/mol.The pyrolysis mechanism of glycerol was applied for 1,2-propanediol and 1,3-propanediol,and it was deduced that the major products were propionaldehyde,acetone and acetaldehyde for 1,2-propanediol pyrolysis and formaldehyde,acetaldehyde and acrolein for 1,3-propanediol pyrolysis.The activation energy of propanediol was in the range of 50 kcal/mol to 60 kcal/mol.These experimental data were in a close agreement with previously reported results of theoretical derivation.
出处
《食品科学》
EI
CAS
CSCD
北大核心
2010年第11期113-118,共6页
Food Science
关键词
丙三醇
密度泛函理论
热裂解
羰基化合物
glycerol
density functional theory
pyrolysis
carbonyl compound
