The role of acetone dipole moment in acetone-water mixture

被引：27

作者：

Guillermo Pereyra, Rodolfo ^{[3
,4
]}

Lila Asar, Maria ^{[3
,4
]}

Carignano, Marcelo A. ^{[1
,2
]}

机构：

[1] Northwestern Univ, Dept Biomed Engn, Evanston, IL 60208 USA

[2] Northwestern Univ, Chem Life Proc Inst, Evanston, IL 60208 USA

[3] Univ Nacl Cordoba, Fac Matemat Astron & Fis, RA-5000 Cordoba, Argentina

[4] IFEG CONICET, Cordoba, Argentina

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 507卷 / 4-6期

基金：

美国国家科学基金会;

关键词：

THERMODYNAMIC PROPERTIES; MOLECULAR SIMULATION; LIQUID WATER; FORCE-FIELD; ENTHALPIES; METHANOL;

D O I：

10.1016/j.cplett.2011.04.015

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：

We present a molecular dynamics simulation study of acetone-water solutions. We focus in the dependency of the excess enthalpy with the acetone molar fraction. We found that by gradually increasing the acetone dipole moment as the systems gets diluted, the simulations capture the correct behavior for the excess enthalpy as a function of acetone molar fraction and temperature. Our results suggest that, in order to reproduce the experimental data for the excess enthalpy, it is necessary to use force fields that include many body terms to account for the polarization of the acetone molecule. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：240 / 243

页数：4

共 50 条

[41] THE DIPOLE MOMENT OF ACETONE IN THE LIQUID, DISSOLVED, AND GASEOUS STATES
BUCKINGHAM, AD
LEFEVRE, RJW
[J]. JOURNAL OF THE CHEMICAL SOCIETY, 1953, (DEC): : 4169 - 4170
[42] Acetone-water mixture is a competent solvent to extract phenolics and antioxidants from four organs of Eucalyptus camaldulensis
Nasr, Alyaa
Zhou, Xinxin
Liu, Tingting
Yang, Jing
Zhu, Guo-Ping
[J]. TURKISH JOURNAL OF BIOCHEMISTRY-TURK BIYOKIMYA DERGISI, 2019, 44 (03): : 231 - 239
[43] THE VISCOSITY OF ACETONE-WATER SOLUTIONS UP TO THEIR NORMAL BOILING POINTS
HOWARD, KS
MCALLISTER, RA
[J]. AICHE JOURNAL, 1958, 4 (03) : 362 - 366
[44] THE NEUTRAL AND ACID HYDROLYSIS OF ETHYL DIBROMOACETATE IN ACETONE-WATER SOLVENTS
HORNYAK, FN
AMIS, ES
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1957, 79 (09) : 2079 - 2081
[45] KINETICS OF SOLVATION OF ION COMPLEX [CR(NCS)4-(PY)2] IN AN ACETONE-WATER MIXTURE
ZHAKO, Y
OPRESKU, D
VARKHELI, C
GENESKU, I
[J]. ZHURNAL NEORGANICHESKOI KHIMII, 1972, 17 (12): : 3242 - 3249
[46] Split Heat Pump Distillation Based on Two-Stage Compression for Separating an Acetone-Water Mixture
Yang, Deming
Li, Ming
Lou, Chao
Wan, Dehao
Yun, Yi
[J]. CHEMICAL ENGINEERING & TECHNOLOGY, 2022, 45 (01) : 159 - 166
[47] COLORIMETRIC DETERMINATION OF PYROGALLOL WITH SODIUM METAVANADATE IN AN ACETONE-WATER SOLUTION
HAMID, AMA
[J]. ANALYST, 1972, 97 (1159) : 787 - &
[48] COMPLEX SOLUBILITIES OF SILVER-HALIDES IN ACETONE-WATER MIXTURES
SALOMON, M
[J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1974, 121 (12) : 1584 - 1589
[49] Rotational Spectroscopy of the Acetone-Water Complex: Large Amplitude Motions
Gao, Jiao
Carlson, Colton D.
Thomas, Javix
Xu, Yunjie
Jager, Wolfgang
[J]. CHEMPHYSCHEM, 2024,
[50] SPECTROPHOTOMETRIC STUDY OF PHEOPHYTINIZATION OF CHLOROPHYLLS A AND B IN ACETONE-WATER SOLUTIONS
DELAPORTE, N
LAVALMAR.D
[J]. CHIMIE ANALYTIQUE, 1972, 54 (03): : 167 - +

← 1 2 3 4 5 →