当前位置: X-MOL 学术J. Chem. Eng. Data › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Purely Predictive Vapor–Liquid Equilibrium Properties of 3,3,4,4,4-Pentafluoro-1-butene (HFO-1345fz), 2,3,3,4,4,4-Hexafluoro-1-butene (HFO-1336yf), and trans-1-Chloro-2,3,3,3-tetrafluoropropene (HCFO-1224yd(E)) from Molecular Simulation
Journal of Chemical & Engineering Data ( IF 2.6 ) Pub Date : 2020-06-30 , DOI: 10.1021/acs.jced.0c00325
Gabriele Raabe 1
Affiliation  

We previously introduced a correlation to estimate the Lennard-Jones (LJ) parameters for the modeling of the fluorine atom type in our force field for hydrofluoroolefins (HFO) with a varying number of bonded fluorine atoms and additionally new LJ parameters for the chlorine atom type (Raabe, G. J. Chem. Eng. Data2020, 65, 1234–1242.). On the basis of this new modeling approach for the intermolecular interactions, we here present purely predictive molecular simulation results for fluorinated butenes 3,3,4,4,4-pentafluoro-1-butene (HFO-1345fz) and 2,3,3,4,4,4-hexafluoro-1-butene (HFO-1336yf) and for chlorinated compound trans-1-chloro-2,3,3,3-tetrafluoropropene (HCFO-1224yd(E)). For this purpose, parameters for newly occurring intramolecular force field terms in these compounds were also derived. To allow for a reproduction of the complex torsion profiles for dihedrals in the butene compounds, a different functional form as used so far is introduced here to model the torsion potential term. We provide molecular simulation results for the vapor pressures, saturated densities, and heats of vaporization of these compounds as well as estimates of their critical properties and normal boiling points. The simulation results are then used to derive parameters for the modeling of these compounds by the PC-SAFT equation of state.

中文翻译:

3,3,4,4,4-五氟-1-丁烯(HFO-1345fz),2,3,3,4,4,4,4-六氟-1-丁烯(HFO-1336yf)的纯预测汽–液平衡性质)和反式-1-氯-2,3,3,3-四氟丙烯(HCFO-1224yd(E))from Molecular Simulation

先前,我们引入了一种相关性来估计Lennard-Jones(LJ)参数,以在我们的力场中对具有可变数目键合氟原子的氢氟烯烃(HFO)建模氟原子类型进行建模,并为氯原子类型另外添加新的LJ参数(拉贝,G. J.化学工程数据202065,1234年至1242年)。基于这种新的分子间相互作用的建模方法,我们在此给出氟化丁烯3,3,4,4,4-五氟-1-丁烯(HFO-1345fz)和2,3,3的纯预测性分子模拟结果,4,4,4-六氟-1-丁烯(HFO-1336yf)和氯化化合物反式-1-氯-2,3,3,3-四氟丙烯(HCFO-1224yd(E))。为此,还得出了这些化合物中新出现的分子内力场项的参数。为了允许丁烯化合物中二面体的复杂扭转曲线的再现,此处引入了迄今为止所使用的不同功能形式来模拟扭转势项。我们提供了这些化合物的蒸气压,饱和密度和汽化热的分子模拟结果,以及它们的关键特性和正常沸点的估计值。然后,将模拟结果用于通过PC-SAFT状态方程导出用于建模这些化合物的参数。
更新日期:2020-06-30
down
wechat
bug