Investigations on the structure of DMSO and acetone in aqueous solution

McLain, Sylvia E.; Soper, Alan K.

doi:10.1063/1.2784555

Title: Investigations on the structure of DMSO and acetone in aqueous solution

Journal Article · Thu Nov 01 00:00:00 EDT 2007 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.2784555· OSTI ID:932101

McLain, Sylvia E. ^[1]; Soper, Alan K. ^[1]

ORNL

Aqueous solutions of dimethyl sulfoxide (DMSO) and acetone have been investigated using neutron diffraction augmented with isotopic substitution and empirical potential structure refinement computer simulations. Each solute has been measured at two concentrations-1:20 and 1:2 solute:water mole ratios. At both concentrations for each solute, the tetrahedral hydrogen bonding network of water is largely unperturbed, though the total water molecule coordination number is reduced in the higher 1:2 concentrations. With higher concentrations of acetone, water tends to segregate into clusters, while in higher concentrations of DMSO the present study reconfirms that the structure of the liquid is dominated by DMSO-water interactions. This result may have implications for the highly nonideal behavior observed in the thermodynamic functions for 1:2 DMSO-water solutions.

Cite

Export

Save

Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 932101

Journal Information:: The Journal of Chemical Physics, Vol. 127, Issue 17; ISSN 0021-9606

Country of Publication:: United States

Language:: English

References (60)

Structural Investigation of Solute−Solute Interactions in Aqueous Solutions of Tertiary Butanol Bowron, D. T.; Finney, J. L.; Soper, A. K. The Journal of Physical Chemistry B, Vol. 102, Issue 18 https://doi.org/10.1021/jp972780c	journal	April 1998
The contribution of hydrogen bonds to bulk and surface thermodynamic properties of dimethylsulfoxide–water mixtures Luzar, A. The Journal of Chemical Physics, Vol. 91, Issue 6 https://doi.org/10.1063/1.457641	journal	September 1989
Molecular‐dynamics simulation of aqueous mixtures: Methanol, acetone, and ammonia Ferrario, Mauro; Haughney, Michael; McDonald, Ian R. The Journal of Chemical Physics, Vol. 93, Issue 7 https://doi.org/10.1063/1.458652	journal	October 1990
“Tetrahedrality” and the Relationship between Collective Structure and Radial Distribution Functions in Liquid Water Mason, P. E.; Brady, J. W. The Journal of Physical Chemistry B, Vol. 111, Issue 20 https://doi.org/10.1021/jp068581n	journal	May 2007
Spectroscopy and dynamics of mixtures of water with acetone, acetonitrile, and methanol Venables, Dean S.; Schmuttenmaer, Charles A. The Journal of Chemical Physics, Vol. 113, Issue 24 https://doi.org/10.1063/1.1328072	journal	December 2000
The Structure of Aqueous Guanidinium Chloride Solutions Mason, Philip E.; Neilson, George W.; Enderby, John E. Journal of the American Chemical Society, Vol. 126, Issue 37 https://doi.org/10.1021/ja040034x	journal	September 2004
Water structure in aqueous solutions of tetramethylammonium chloride Turner, J.; Soper, A. K.; Finney, J. L. Molecular Physics, Vol. 77, Issue 3 https://doi.org/10.1080/00268979200102521	journal	October 1992
Structures of High-Density and Low-Density Water Soper, Alan K.; Ricci, Maria Antonietta Physical Review Letters, Vol. 84, Issue 13 https://doi.org/10.1103/PhysRevLett.84.2881	journal	March 2000
The Secret of Dimethyl Sulfoxide−Water Mixtures. A Quantum Chemical Study of 1DMSO− n Water Clusters Kirchner, Barbara; Reiher, Markus Journal of the American Chemical Society, Vol. 124, Issue 21 https://doi.org/10.1021/ja017703g	journal	May 2002
Transport properties of dimethyl sulfoxide aqueous solutions Nieto-Draghi, Carlos; Bonet Ávalos, Josep; Rousseau, Bernard The Journal of Chemical Physics, Vol. 119, Issue 9 https://doi.org/10.1063/1.1595637	journal	September 2003
Infrared spectroscopy of acetone–water liquid mixtures. I. Factor analysis Max, Jean-Joseph; Chapados, Camille The Journal of Chemical Physics, Vol. 119, Issue 11 https://doi.org/10.1063/1.1600438	journal	September 2003
Liquid acetone and chloroform: a comparison between Monte Carlo simulation, molecular Ornstein-Zernike theory, and site-site Ornstein-Zernike theory Molecular Physics, Vol. 93, Issue 6 https://doi.org/10.1080/002689798168628	journal	April 1998
On the determination of the structure of ferrocene in solution Turner, John F. C.; Soper, Alan K. Polyhedron, Vol. 23, Issue 17 https://doi.org/10.1016/j.poly.2004.09.003	journal	November 2004
Structural Studies of Ammonia and Metallic Lithium−Ammonia Solutions Thompson, Helen; Wasse, Jonathan C.; Skipper, Neal T. Journal of the American Chemical Society, Vol. 125, Issue 9 https://doi.org/10.1021/ja021227s	journal	March 2003
Modeling nonionic aqueous solutions: The acetone-water mixture Perera, Aurlien; Sokolić, Franjo The Journal of Chemical Physics, Vol. 121, Issue 22 https://doi.org/10.1063/1.1817970	journal	January 2004
Study of Aqueous Acetone Solution at Various Concentrations: Low-Frequency Raman and Molecular Dynamics Simulations Idrissi, A.; Longelin, S.; Sokolić, F. The Journal of Physical Chemistry B, Vol. 105, Issue 25 https://doi.org/10.1021/jp004217r	journal	June 2001
Neutron and x-ray diffraction studies of liquids and glasses Fischer, Henry E.; Barnes, Adrian C.; Salmon, Philip S. Reports on Progress in Physics, Vol. 69, Issue 1 https://doi.org/10.1088/0034-4885/69/1/R05	journal	November 2005
Molecular association between water and dimethyl sulfoxide in solution: A molecular dynamics simulation study Borin, Ivana A.; Skaf, Munir S. The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478544	journal	April 1999
Prevention of Freezing Damage to Living Cells by Dimethyl Sulphoxide Lovelock, J. E.; Bishop, M. W. H. Nature, Vol. 183, Issue 4672 https://doi.org/10.1038/1831394a0	journal	May 1959
Effect of high salt concentrations on water structure Leberman, R.; Soper, A. K. Nature, Vol. 378, Issue 6555 https://doi.org/10.1038/378364a0	journal	November 1995
Characterization of conformational properties of protein/trehalose/water system by neutron scattering Brandt, A.; Magazu', S.; Mangione, A. Applied Physics A: Materials Science & Processing, Vol. 74, Issue 0 https://doi.org/10.1007/s003390201520	journal	December 2002
The excluded volume effect in confined fluids and liquid mixtures Soper, A. K. Journal of Physics: Condensed Matter, Vol. 9, Issue 11 https://doi.org/10.1088/0953-8984/9/11/008	journal	March 1997
Kirkwood–Buff derived force field for mixtures of acetone and water Weerasinghe, Samantha; Smith, Paul E. The Journal of Chemical Physics, Vol. 118, Issue 23 https://doi.org/10.1063/1.1574773	journal	June 2003
A neutron diffraction study of dimethyl sulphoxide–water mixtures Soper, A. K.; Luzar, Alenka The Journal of Chemical Physics, Vol. 97, Issue 2 https://doi.org/10.1063/1.463259	journal	July 1992
Computer Simulation of Hydrogen-Bonding Liquids Ladanyi, B. Annual Review of Physical Chemistry, Vol. 44, Issue 1 https://doi.org/10.1146/annurev.physchem.44.1.335	journal	January 1993
Percolation of water in aqueous solution and liquid–liquid immiscibility Oleinikova, A.; Brovchenko, I.; Geiger, A. The Journal of Chemical Physics, Vol. 117, Issue 7 https://doi.org/10.1063/1.1493183	journal	August 2002
Infrared spectroscopy of acetone–water liquid mixtures. II. Molecular model Max, Jean-Joseph; Chapados, Camille The Journal of Chemical Physics, Vol. 120, Issue 14 https://doi.org/10.1063/1.1649936	journal	April 2004
Neutron scattering lengths and cross sections Sears, Varley F. Neutron News, Vol. 3, Issue 3 https://doi.org/10.1080/10448639208218770	journal	January 1992
Neutron Diffraction Studies of Structure in Aqueous Solutions of Urea and Tetramethylammonium Chloride and in Methanol Turner, J.; Finney, J. L.; Soper, A. K. Zeitschrift für Naturforschung A, Vol. 46, Issue 1-2 https://doi.org/10.1515/zna-1991-1-212	journal	February 1991
The Hydration of the Neurotransmitter Acetylcholine in Aqueous Solution Hulme, E. C.; Soper, A. K.; McLain, S. E. Biophysical Journal, Vol. 91, Issue 6 https://doi.org/10.1529/biophysj.106.089185	journal	September 2006
Theoretical studies of liquids by computer simulations: The water-acetone mixture Gomide Freitas, Luiz Carlos; Cordeiro, João Manuel Marques; Garbujo, Fábio Luiz Laurenti Journal of Molecular Liquids, Vol. 79, Issue 1 https://doi.org/10.1016/S0167-7322(98)00098-1	journal	January 1999
Acetone hydration in supercritical water: 13C-NMR spectroscopy and Monte Carlo simulation Takebayashi, Yoshihiro; Yoda, Satoshi; Sugeta, Tsutomu The Journal of Chemical Physics, Vol. 120, Issue 13 https://doi.org/10.1063/1.1652429	journal	April 2004
Empirical potential Monte Carlo simulation of fluid structure Soper, A. K. Chemical Physics, Vol. 202, Issue 2-3 https://doi.org/10.1016/0301-0104(95)00357-6	journal	January 1996
Water perturbation close to non-polar groups in aqueous solutions Finney, J. L.; Soper, A. K.; Turner, J. Z. Pure and Applied Chemistry, Vol. 65, Issue 12 https://doi.org/10.1351/pac199365122521	journal	January 1993
Orientational correlations in liquid acetone and dimethyl sulfoxide: A comparative study McLain, Sylvia E.; Soper, Alan K.; Luzar, Alenka The Journal of Chemical Physics, Vol. 124, Issue 7 https://doi.org/10.1063/1.2170077	journal	February 2006
The structure of aqueous solutions of tertiary butanol Finney, John L.; Bowron, Daniel T.; Soper, Alan K. Journal of Physics: Condensed Matter, Vol. 12, Issue 8A https://doi.org/10.1088/0953-8984/12/8A/313	journal	February 2000
Combined neutron diffraction and computer simulation study of liquid dimethyl sulphoxide Luzar, Alenka; Soper, A. K.; Chandler, David The Journal of Chemical Physics, Vol. 99, Issue 9 https://doi.org/10.1063/1.465828	journal	November 1993
A neutron-diffraction study of tetramethylammonium chloride in aqueous solution Turner, J.; Soper, A. K.; Finney, J. L. Molecular Physics, Vol. 70, Issue 4 https://doi.org/10.1080/00268979000102661	journal	July 1990
Partial structure factors from disordered materials diffraction data: An approach using empirical potential structure refinement Soper, A. K. Physical Review B, Vol. 72, Issue 10 https://doi.org/10.1103/PhysRevB.72.104204	journal	September 2005
Structural Studies on the Hydration of l -Glutamic Acid in Solution McLain, Sylvia E.; Soper, Alan K.; Watts, Anthony The Journal of Physical Chemistry B, Vol. 110, Issue 42 https://doi.org/10.1021/jp062383e	journal	October 2006
Local structural order and molecular associations in water-DMSO mixtures. Molecular dynamics study Vaisman, Iosif I.; Berkowitz, Max L. Journal of the American Chemical Society, Vol. 114, Issue 20 https://doi.org/10.1021/ja00046a038	journal	September 1992
THERMODYNAMICS: Enhanced: Water and Ice Soper, A. K. Science, Vol. 297, Issue 5585 https://doi.org/10.1126/science.297.5585.1288	journal	August 2002
Solvation of hydroxyl ions in water Botti, A.; Bruni, F.; Imberti, S. The Journal of Chemical Physics, Vol. 119, Issue 10 https://doi.org/10.1063/1.1605947	journal	September 2003
Orientation of Water Molecules around Small Polar and Nonpolar Groups in Solution: A Neutron Diffraction and Computer Simulation Study Soper, A. K.; Luzar, Alenka The Journal of Physical Chemistry, Vol. 100, Issue 4 https://doi.org/10.1021/jp951783r	journal	January 1996
Neutron scattering studies of hydration of molecules of biological importance Turner, J. Physica B+C, Vol. 136, Issue 1-3 https://doi.org/10.1016/0378-4363(86)90423-7	journal	February 1986
A molecular dynamics study of the urea/water mixture Idrissi, Abdenacer; Sokolić, Franjo; Perera, Aurélien The Journal of Chemical Physics, Vol. 112, Issue 21 https://doi.org/10.1063/1.481566	journal	June 2000
Probing the structure of water around biological molecules: concepts, constructs and consequences Soper, A. K. Physica B: Condensed Matter, Vol. 276-278 https://doi.org/10.1016/S0921-4526(99)01471-4	journal	March 2000
Structure and hydrogen bond dynamics of water–dimethyl sulfoxide mixtures by computer simulations Luzar, Alenka; Chandler, David The Journal of Chemical Physics, Vol. 98, Issue 10 https://doi.org/10.1063/1.464521	journal	May 1993
Association in the Binary Liquid System Dimethyl Sulphoxide – Water Cowie, J. M. G.; Toporowski, P. M. Canadian Journal of Chemistry, Vol. 39, Issue 11 https://doi.org/10.1139/v61-296	journal	November 1961
Densities and apparent molar volumes in the binary system dimethyl sulfoxide-water at 25, 40, 60, and 65.degree.C Pruett, D. J.; Felker, L. K. Journal of Chemical & Engineering Data, Vol. 30, Issue 4 https://doi.org/10.1021/je00042a025	journal	October 1985
Structure and Hydration of l -Proline in Aqueous Solutions McLain, Sylvia E.; Soper, Alan K.; Terry, Ann E. The Journal of Physical Chemistry B, Vol. 111, Issue 17 https://doi.org/10.1021/jp068340f	journal	May 2007
The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa Soper, A. K. Chemical Physics, Vol. 258, Issue 2-3 https://doi.org/10.1016/S0301-0104(00)00179-8	journal	August 2000
Viscosity of some binary and ternary liquid mixtures Dizechi, Manuchehr; Marschall, Ekkehard Journal of Chemical & Engineering Data, Vol. 27, Issue 3 https://doi.org/10.1021/je00029a039	journal	July 1982
Molecular Dynamics Simulations of Dimethyl Sulfoxide and Dimethyl Sulfoxide−Water Mixture Vishnyakov, Aleksey; Lyubartsev, Alexander P.; Laaksonen, Aatto The Journal of Physical Chemistry A, Vol. 105, Issue 10 https://doi.org/10.1021/jp0007336	journal	March 2001
Excess thermodynamic properties for water/acetone Villamanan, Miguel A.; Van Ness, Hendrick C. Journal of Chemical & Engineering Data, Vol. 29, Issue 4 https://doi.org/10.1021/je00038a019	journal	October 1984
Water confined in Vycor glass. II. Excluded volume effects on the radial distribution functions Soper, Alan K.; Bruni, Fabio; Ricci, Maria Antonietta The Journal of Chemical Physics, Vol. 109, Issue 4 https://doi.org/10.1063/1.476699	journal	July 1998
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
Single-particle dynamics in dimethyl–sulfoxide/water eutectic mixture by neutron scattering Cabral, João T.; Luzar, Alenka; Teixeira, José The Journal of Chemical Physics, Vol. 113, Issue 19 https://doi.org/10.1063/1.1315333	journal	November 2000
Methanol-water solutions: A bi-percolating liquid mixture Dougan, L.; Bates, S. P.; Hargreaves, R. The Journal of Chemical Physics, Vol. 121, Issue 13 https://doi.org/10.1063/1.1789951	journal	October 2004
Tests of the empirical potential structure refinement method and a new method of application to neutron diffraction data on water Soper, A. K. Molecular Physics, Vol. 99, Issue 17 https://doi.org/10.1080/00268970110056889	journal	September 2001

Similar Records

On the nature of the molecular ordering of water in aqueous DMSO mixtures

Journal Article · Wed Oct 21 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:932101

Perera, Aurélien; Mazighi, Redha

cis- and trans-Dihalotetrakis(dimethyl sulfoxide)ruthenium(II) complexes (RuX/sub 2/(DMSO)/sub 4/; X = Cl, Br): Synthesis, structure, and antitumor activity

Journal Article · Wed Nov 16 00:00:00 EST 1988 · Inorg. Chem.; (United States) · OSTI ID:932101

Alessio, E; Mestroni, G; Nardin, G; +4 more

Solvation of the dioxouranium(VI) ion by dimethyl sulfoxide

Journal Article · Thu Jun 01 00:00:00 EDT 1978 · J. Solution Chem.; (United States) · OSTI ID:932101

Honan, G J; Lincoln, S F; Williams, E H

Related Subjects

08 HYDROGEN
ACETONE
AQUEOUS SOLUTIONS
BONDING
COORDINATION NUMBER
DMSO
HYDROGEN
ISOTOPIC EXCHANGE
SOLUTES
THERMODYNAMICS
WATER

Title: Investigations on the structure of DMSO and acetone in aqueous solution

Citation Formats

References (60)

Similar Records

Related Subjects