摘要：The accurate description of the liquid-vapor interface behavior of higher alkanes and alcohols is an important topic in many petroleum and chemical industries. This research provides molecular-level information on the vapor-liquid interfaces (phase behavior, surface tension, self-diffusion, and solvation structure). Through the use of molecular dynamics simulation, five selected long-chain alkanes (n- dodecane, 5-methyl-undecane), alcohols (1-dodecanol, 1,12-dodecanediol, and 2-butyl-1-octanol), and their mixtures (n-dodecane + 1-dodecanol or 1,12-dodecanediol) have been modeled over a broad tem-perature range from 323.15 to 573.15 K. The aforementioned properties are qualitatively reproduced using the Optimized Potential for Liquid Simulations-All Atom (OPLS and L-OPLS) and the Transferable Potential for Phase Equilibria-United Atom (TraPPE-UA) force fields, respectively. The cur-rent findings are in good agreement with earlier experimental measurements as well as other simulated results. Moreover, the molecule orientations and chain conformation in the bulk liquid area are fully investigated by monitoring the center-of-mass radial distribution function and the probability distribu-tions of end-to-end lengths for certain components. All five hydrocarbons exhibit equivalent propensities for ordering and chain conformation at the interface when subjected to the same isotherm. In addition, we compare the physical and structural characteristic of the unary and binary systems at the same tem-perature to further investigate the process by which molecular arrangement affects macroscopic thermo-physical features. These simulations will provide specific guidance for choosing these widely used force fields to study petrochemical technologies.(c) 2023 Elsevier B.V. All rights reserved.

关键字：Vapor-liquid interface behavior; Long-chain hydrocarbons; Surface tension; Self-diffusion; TraPPE-UA force field

ISSN号：0167-7322

卷、期、页：卷: 375

发表日期：2023-04-01

影响因子：0.000000

期刊分区（SCI为中科院分区）：二区

收录情况：SCI（科学引文索引印刷版）,EI（工程索引）,SCIE（科学引文索引网络版）

发表期刊名称：JOURNAL OF MOLECULAR LIQUIDS

参与作者：杨焘,沈俊,吴江涛

第一作者：朱晨阳

论文类型：期刊论文

论文概要：杨焘,沈俊,朱晨阳,吴江涛，Molecular dynamics investigation on the vapor-liquid interface behavior of long-chain alkanes, alcohols, and their mixtures，JOURNAL OF MOLECULAR LIQUIDS，2023，卷: 375

论文题目：Molecular dynamics investigation on the vapor-liquid interface behavior of long-chain alkanes, alcohols, and their mixtures