Performance of molecular dynamics simulation for predicting of solvation free energy of neutral solutes in methanol
Author:
Affiliation:
1. School of Chemical Engineering , College of Engineering, University of Tehran , Tehran , Iran
2. Fouman Faculty of Engineering, College of Engineering, University of Tehran , Fouman , Iran
Abstract
Publisher
Walter de Gruyter GmbH
Subject
Modeling and Simulation,General Chemical Engineering
Link
https://www.degruyter.com/document/doi/10.1515/cppm-2021-0014/pdf
Reference34 articles.
1. Ben-Naim, A. Molecular theory of solutions. New York: Oxford University Press; 2006.
2. Truhlar, DG, Pliego, JRJr. 7.3. Transition state theory and chemical reaction dynamics in solution. Weinheim: Wiley-VCH GmbH; 2006.
3. Soteras, I, Blanco, D, Huertas, O, Bidon-Chanal, A, Luque, FJ. 3.2 Solvent effects in chemical equilibria. Continuum solvation models in chemical physics: from theory to applications. West Sussex: John Wiley & Sons; 2008:323 p.
4. Matos, IQ and CR Abreu. Evaluation of the SAFT-γ Mie force field with solvation free energy calculations. Fluid Phase Equil 2019;484:88–97. https://doi.org/10.1016/j.fluid.2018.11.018.
5. Shirts, MR, Pitera, JW, Swope, WC, Pande, VS. Extremely precise free energy calculations of amino acid side chain analogs: comparison of common molecular mechanics force fields for proteins. J Chem Phys 2003;119:5740–61. https://doi.org/10.1063/1.1587119.
Cited by 5 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献
1. Prediction of water adsorption isotherm on 13X zeolite in different temperatures and investigating the effect of non-framework cations using dynamic simulation;Applied Surface Science Advances;2023-12
2. Supercritical Methanol and Ethanol Solubility Estimation by Using Molecular Dynamics Simulation;Chemical Engineering & Technology;2023-08-16
3. Prediction of Water‐Methanol Mixture Properties by Molecular Dynamics Simulation;Chemical Engineering & Technology;2023-07-06
4. Study of adsorption of propane and propylene on CHA zeolite in different Si/Al ratios using molecular dynamics simulation;Powder Technology;2023-04
5. A molecular dynamics simulation study on the solubilities of monomers of a PIM-1 polymer in supercritical carbon dioxide;Chemical Papers;2022-01-26
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3