Molecular simulation of structure and thermodynamic properties of pure tri- and tetra-ethylene glycols and their aqueous mixtures Academic Article

abstract

• Structural properties, thermodynamic properties and phase equilibria of tri-ethylene glycol and tetra-ethylene glycol are calculated with Monte Carlo simulation. A united-atom (UA) force field developed previously for other organic compounds is used for such purposes. For the efficient molecular simulation of glycol chain molecules, various appropriate elementary Monte Carlo moves are used. For all pure component properties examined, with the exception of tetra-ethylene glycol vapor pressure, reasonably good agreement between literature experimental data and simulation results is obtained. Water-glycol mixtures, that are highly non-ideal mainly due to strong hydrogen bonding between like and unlike molecules, are also examined. Liquid structure and mixture densities are calculated. Significant deviations are observed between experimental data and simulation results which call for an improved force field for interactions between unlike molecules. 2006 Elsevier B.V. All rights reserved.

authors

• Economou, Ioannis

published proceedings

• FLUID PHASE EQUILIBRIA

author list (cited authors)

• Tritopoulou, E. A., & Economou, I. G.

citation count

• 11

complete list of authors

• Tritopoulou, Efthimia A||Economou, Ioannis G

publication date

• October 2006

publisher

• Elsevier  Publisher

published in

• Fluid Phase Equilibria  Journal

keywords

• Aqueous Solutions
• Molecular Simulation
• Peg Oligomers
• Structure
• Thermodynamic Properties

Digital Object Identifier (DOI)

• 10.1016/j.fluid.2006.07.019

start page

• 134

end page

• 146

volume

• 248

issue

• 2

URL

• http://dx.doi.org/10.1016/j.fluid.2006.07.019