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Author Gujt, J. ♦ Dominguez, H. ♦ Sokolowski, S. ♦ Pizio, O.
Source Directory of Open Access Journals (DOAJ)
Content type Text
Publisher Institute for Condensed Matter Physics
File Format HTM / HTML
Date Created 2017-09-27
Copyright Year ©2017
Language English
Subject Domain (in LCC) QC1-999
Subject Keyword Water-DME mixtures ♦ Science ♦ Physics ♦ Self-diffusion coefficient ♦ Thermodynamic properties ♦ Molecular dynamics ♦ Dielectric constant
Abstract Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the modified TraPPE model for DME were applied. Our principal focus was to explore the trends of behaviour of the structural properties in terms of the radial distribution functions, coordination numbers and number of hydrogen bonds between molecules of different species, and of conformations of DME molecules. Thermodynamic properties, such as density, molar volume, enthalpy of mixing and heat capacity at constant pressure have been examined. Finally, the self-diffusion coefficients of species and the dielectric constant of the system were calculated and analyzed.
ISSN 1607324X
Age Range 18 to 22 years ♦ above 22 year
Educational Use Research
Education Level UG and PG ♦ Career/Technical Study
Learning Resource Type Article
Publisher Date 2017-12-01
e-ISSN 1607324X
Journal Condensed Matter Physics
Volume Number 20
Issue Number 3
Starting Page 33603


Source: Directory of Open Access Journals (DOAJ)