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

Abstract

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.

Authors:
 [1];  [1]
  1. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
932101
DOE Contract Number:
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 127; Journal Issue: 17
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; ACETONE; AQUEOUS SOLUTIONS; BONDING; COORDINATION NUMBER; DMSO; HYDROGEN; ISOTOPIC EXCHANGE; SOLUTES; THERMODYNAMICS; WATER

Citation Formats

McLain, Sylvia E, and Soper, Alan K. Investigations on the structure of DMSO and acetone in aqueous solution. United States: N. p., 2007. Web. doi:10.1063/1.2784555.
McLain, Sylvia E, & Soper, Alan K. Investigations on the structure of DMSO and acetone in aqueous solution. United States. doi:10.1063/1.2784555.
McLain, Sylvia E, and Soper, Alan K. Mon . "Investigations on the structure of DMSO and acetone in aqueous solution". United States. doi:10.1063/1.2784555.
@article{osti_932101,
title = {Investigations on the structure of DMSO and acetone in aqueous solution},
author = {McLain, Sylvia E and Soper, Alan K},
abstractNote = {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.},
doi = {10.1063/1.2784555},
journal = {Journal of Chemical Physics},
number = 17,
volume = 127,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}
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