Subjects: Dynamic and Electric Engineering >> Engineering Thermophysics submitted time 2018-02-01 Cooperative journals: 《工程热物理学报》
Abstract: The solubility of hydrogen sulfide in aqueous solutions is studied by molecular dynamics simulations at 363.15 K and 413.15 K at pressures 3 MPa and 6 MPa. The notable exception of Hofmeister effect is explained. Results show that the higher pressure leads to the higher solubility, the higher temperature leads to the lower solubility and the decrease of the solubility of hydrogen sulfide caused by the presence of salt is also observed. The simulation results are compared with the geochem-model data and the minimal error is 5.5%, the maximum error is 17.7%, the mean error is 13.1%. It is found that the notable exception of Hofmeister effect is related to the cation size.
Subjects: Dynamic and Electric Engineering >> Engineering Thermophysics submitted time 2017-11-07 Cooperative journals: 《工程热物理学报》
Abstract:通过密度泛函理论(DFT)对1,1,1,3一四氟丙烯(HFO-1234ze(Z),CF3CH}HF)的热解反应路径进行研究,对可能得热解产物(CF3H, CF4, HF)进行了分析。结果表明:在均裂反应中,CF:自由基最易生成,其活化能为210.25 kJ mol-1。相比之下,由于较高的活化能,F自由基最难产生。在随后的链式反应中,生成CF3H所需的活化能最低为64.23 kJ mol-1。而生成CF4和HF所需的活化能较高。本文从分子尺度研究了HFO-1234ze的热解机理并为研究有机工质的热稳定性提供了参考。