提高力场精度:键长在正构烷烃和醚气液平衡模拟中的重要作用

IF 3.2 4区 工程技术 Q2 CHEMISTRY, MULTIDISCIPLINARY
Sunghyun Jang, Dongjin Kim, Yongjin Lee
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引用次数: 0

摘要

提出了一种新的联合原子力场,称为相平衡模拟优化势(OPPES)。人们提出了许多经典力场来预测各种物理化学性质。OPPES旨在提高直接相平衡模拟的准确性,特别是气液平衡模拟。OPPES的主要特点是使用了包含甲基的碳伪原子的新键长,不同于以往联合原子力场的典型值1.54 Å。CH2、CH3伪原子和醚氧的一些键相互作用常数是用密度泛函理论计算确定的,而其他的则是从trap - ua、NERD、OPLS-UA和AMBER模型中得到的。通过拟合所选的蒸汽压和饱和液体密度等性质,优化了线性烷烃和醚的统一原子势的原子间参数,然后通过Gibbs系综蒙特卡罗模拟来评价新确定的势参数的性能。将模拟结果与目前最适合相平衡模拟的统一原子力场trap - ua模型进行了比较。OPPES模型对醚类有显著的改进,同时对短链正构烷烃提供了与trap - ua模型相当的准确的相平衡描述。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Advancing Force Field Accuracy: The Essential Role of Bond Length in Vapor–Liquid Equilibria Simulations for n-Alkanes and Ethers

A new series of united atom force fields named optimized potentials for phase equilibria simulation (OPPES) are presented. Many classical force fields have been proposed for predicting various physicochemical properties. The OPPES aims to improve the accuracy of direct-phase equilibrium simulations, particularly for vapor–liquid equilibria. The main feature of OPPES is the use of a new bond length of carbon pseudo-atoms involving methyl groups, which differs from the typical value of 1.54 Å in previous united atom force fields. Some of the bonded interaction constants for CH2, CH3 pseudo-atoms, and ether oxygen were determined using the density functional theory calculations, while others were taken from the TraPPE-UA, NERD, OPLS-UA, and AMBER models. The interatomic parameters of united atom potentials for linear alkanes and ethers were optimized by fitting to the selected properties such as vapor pressure and saturated liquid density, followed by a Gibbs ensemble Monte Carlo simulation to evaluate the performance of the newly determined potential parameters. The simulation results were compared to those obtained using the TraPPE-UA model, currently the best united atom force field for phase equilibria simulation. The OPPES model showed significant improvements for ethers while providing accurate phase equilibria description for short-chain n-alkanes comparable to the TraPPE-UA model.

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来源期刊
Korean Journal of Chemical Engineering
Korean Journal of Chemical Engineering 工程技术-工程:化工
CiteScore
4.60
自引率
11.10%
发文量
310
审稿时长
4.7 months
期刊介绍: The Korean Journal of Chemical Engineering provides a global forum for the dissemination of research in chemical engineering. The Journal publishes significant research results obtained in the Asia-Pacific region, and simultaneously introduces recent technical progress made in other areas of the world to this region. Submitted research papers must be of potential industrial significance and specifically concerned with chemical engineering. The editors will give preference to papers having a clearly stated practical scope and applicability in the areas of chemical engineering, and to those where new theoretical concepts are supported by new experimental details. The Journal also regularly publishes featured reviews on emerging and industrially important subjects of chemical engineering as well as selected papers presented at international conferences on the subjects.
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