Transport properties of acetone aqueous solutions: molecular dynamics simulation and NMR studies

被引：17

作者：

Liang, WC ^{[1
]}

Li, HR ^{[1
]}

Lei, Y ^{[1
]}

Han, SJ ^{[1
]}

机构：

[1] Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 686卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

transport property; all-atom MD simulations; NMR; structure; interaction;

D O I：

10.1016/j.theochem.2004.08.024

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Two quantities eta(rel) and eta(rel)(E) are applied to study the nonideal acetone-water association mixture. An all-atom acetone model and a TIP5P water model have been adopted for molecular dynamics simulation. We study the transport properties of the system comparing the eta(rel)(E)'s of strong hydrogen bond and weak contact based on transport properties, MD simulations together with NMR experimental data find good agreement of concentration dependence, which exhibits the cooperation effect. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：109 / 113

页数：5

共 50 条

[41] A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions
Guàrdia, E
Martí, J
García-Tarrés, L
Laria, D
JOURNAL OF MOLECULAR LIQUIDS, 2005, 117 (1-3) : 63 - 67
[42] Concentration effects in aqueous NaCl solutions. A molecular dynamics simulation
Lyubartsev, AP
Laaksonen, A
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (40): : 16410 - 16418
[43] Glass transition in aqueous solutions of glucose. Molecular dynamics simulation
Caffarena, ER
Grigera, JR
CARBOHYDRATE RESEARCH, 1997, 300 (01) : 51 - 57
[44] Molecular Dynamics Simulation of Hydrogen Bonding Characteristics in Aqueous Glycerol Solutions
Chen Cong
Li Wei-Zhong
ACTA PHYSICO-CHIMICA SINICA, 2009, 25 (03) : 507 - 512
[45] A molecular dynamics simulation study of polymer dynamics in aqueous poly(ethylene oxide) solutions
Borodin, O
Bedrov, D
Smith, GD
MACROMOLECULES, 2001, 34 (16) : 5687 - 5693
[46] NMR studies of molecular dynamics
Korzhnev, DM
Salvatella, X
Vendruscolo, M
Di Nardo, AA
Davidson, AR
Dobson, CM
Kay, L
FASEB JOURNAL, 2004, 18 (08): : C121 - C121
[47] NMR studies and molecular dynamics simulation of cyclosporin in complex with detergent micelles
Efimov, S. V.
Klochkov, V. V.
MAGNETIC RESONANCE IN SOLIDS, 2012, 14 (02)
[48] Study on the transport properties of aqueous electrolyte solution by brownian dynamics simulation
Shi, HB
Yu, YX
Gao, GH
ACTA CHIMICA SINICA, 2005, 63 (05) : 358 - 362
[49] Molecular Dynamics Simulation Study of Transport Properties of Diatomic Gases
Lee, Song Hi
Kim, Jahun
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2014, 35 (12): : 3527 - 3531
[50] Molecular dynamics simulation study for transport properties of diatomic liquids
Lee, Song Hi
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2007, 28 (10) : 1697 - 1704

← 1 2 3 4 5 →