Condensed Matter Physics, 2017, vol. 20, No. 3, 33603
DOI:10.5488/CMP.20.33603

Title: Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures
Author(s):
  J. Gujt (Chair of Theoretical Chemistry, Faculty of Chemistry, University of Duisburg-Essen, D-45141 Essen, Germany) ,
  H. Dominguez (Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior, 04510, Cd. de México, México) ,
  S. Sokolowski (Department for the Modelling of Physico-Chemical Processes, Maria Curie-Sklodowska University, Lublin 20-614, Poland) ,
  O. Pizio (Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior, 04510, Cd. de México, México)

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.

Key words: water-DME mixtures, thermodynamic properties, self-diffusion coefficient, dielectric constant, molecular dynamics
PACS: 61.20.-p, 61.20-Gy, 61.20.Ja, 65.20.+w


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