Refinement of COSMO−SAC and the Applications

热力学 溶剂化 范德瓦尔斯力 蒸汽压 化学 三元运算 沸点 统计力学 电介质 活度系数 统计物理学 分子 物理化学 物理 量子力学 有机化学 水溶液 计算机科学 程序设计语言
作者
Shu Wang,Stanley I. Sandler,Chau‐Chyun Chen
出处
期刊:Industrial & Engineering Chemistry Research [American Chemical Society]
卷期号:46 (22): 7275-7288 被引量:203
标识
DOI:10.1021/ie070465z
摘要

In dielectric continuum solvation models (CSMs), the solvation free energy is essential for accurate calculation of the thermodynamic properties of liquids and liquid mixtures. Here, we present a refinement to the COSMO−SAC (where SAC denotes segment activity coefficient) model to calculate the solvation free energy, using statistical thermodynamics and information from quantum mechanics. After the surface charge density for each pure compound has been obtained from a one-time quantum mechanics calculation, the COSMO−SAC model with 23 parameters can be used to predict both pure and mixture thermodynamic properties of almost any nonmetallic molecule in a computational time comparable to that of group contribution methods, but without their hundreds of functional-group-specific parameters. Combining perturbation theory and a mean field model for the van der Waals (vdW) free-energy calculation, this COSMO−SAC model can be used to predict the properties of pure compounds. The overall deviation in vapor pressure for 1432 compounds is ∼63%, and that in the normal boiling temperature prediction is ∼20 K; these values are comparable to those of group contribution methods, which require a much larger set of parameters. This model can also be used to predict activity coefficients in mixtures with the same parameters, and here we have calculated vapor−liquid equilibria for more than 500 binary systems with over 8000 experimental data points, and for seven ternary systems. For these systems, the overall average deviation in vapor-phase compositions is 2.14%, and the deviation in total pressure at a fixed liquid composition is 6.03%.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
loski发布了新的文献求助10
刚刚
追寻的访文完成签到,获得积分10
2秒前
思源应助cyan采纳,获得30
3秒前
puff完成签到,获得积分10
5秒前
Flllllll完成签到,获得积分10
7秒前
8秒前
8秒前
QQ完成签到,获得积分10
10秒前
蔚欢发布了新的文献求助10
12秒前
14秒前
Akim应助罗拉采纳,获得10
15秒前
丘比特应助Heartlark采纳,获得10
15秒前
15秒前
延文星完成签到,获得积分20
17秒前
18秒前
xyj6486发布了新的文献求助10
18秒前
20秒前
20秒前
20秒前
bkagyin应助shao采纳,获得10
20秒前
糟糕的日记本完成签到,获得积分10
20秒前
蔚欢完成签到,获得积分10
21秒前
mx发布了新的文献求助10
23秒前
一川烟叶完成签到,获得积分10
23秒前
24秒前
时尚俊驰发布了新的文献求助10
25秒前
25秒前
整齐小松鼠应助mini采纳,获得10
27秒前
恋雅颖月应助liii采纳,获得10
29秒前
罗拉发布了新的文献求助10
31秒前
persist完成签到,获得积分10
32秒前
讨厌科研发布了新的文献求助10
32秒前
沉默曼文发布了新的文献求助40
33秒前
研友_VZG7GZ应助如梦如幻91采纳,获得10
33秒前
34秒前
充电宝应助mx采纳,获得10
35秒前
隐形曼青应助时尚俊驰采纳,获得10
36秒前
37秒前
量子星尘发布了新的文献求助10
37秒前
科研通AI5应助文献采纳,获得30
40秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
‘Unruly’ Children: Historical Fieldnotes and Learning Morality in a Taiwan Village (New Departures in Anthropology) 400
Indomethacinのヒトにおける経皮吸収 400
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
基于可调谐半导体激光吸收光谱技术泄漏气体检测系统的研究 350
Robot-supported joining of reinforcement textiles with one-sided sewing heads 320
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3989378
求助须知:如何正确求助?哪些是违规求助? 3531442
关于积分的说明 11254002
捐赠科研通 3270126
什么是DOI,文献DOI怎么找? 1804887
邀请新用户注册赠送积分活动 882087
科研通“疑难数据库(出版商)”最低求助积分说明 809173