论文部分内容阅读
用密度泛函和精确模型化学方法G3(MP2)及G3//B3LYP研究了丙烯热解气相反应热力学的详细过程。所有可能物种的结构和谐振频率由B3PW91/6-31G(d)确定。对于已有实验数据的分子,比较表明理论计算值与实验值符合很好,由此推断理论方法所得的数据对于没有实验数据的所有其他物种应是可靠的。基于所得的热化学数据,根据化学平衡原理得出所有物种在100-1500K温度范围内的平衡浓度分布(气相相图)。研究结果支持丙烯热解分离反应产生的高浓度碳单体和二聚体直接聚合的可能性。
The detailed process of gas phase reaction thermodynamics of propylene pyrolysis was investigated by density functional theory and exact model chemical methods G3 (MP2) and G3 // B3LYP. The structure and resonant frequencies of all possible species are determined by B3PW91 / 6-31G (d). For molecules that already have experimental data, a comparison shows that the calculated theoretical values agree well with the experimental data, so that the data obtained from the theoretical method should be reliable for all other species without experimental data. Based on the thermochemical data obtained, the equilibrium concentration distribution (gas phase diagram) for all species over the temperature range of 100-1500 K was derived from the principle of chemical equilibrium. The results support the possibility of direct polymerization of high concentrations of carbon monomer and dimer resulting from the propylene pyrolysis separation reaction.