Molecular dynamics models and thermodynamic characteristics of hydrogen bonds in 1,2-ethanediol

Usacheva, T. M.; Zhuravlev, V. I.; Lifanova, N. V.; Matveev, V. K.

doi:10.1134/s0036024417060279

Cited by 5 publications

(2 citation statements)

References 39 publications

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“…The unique structure of 1,2-ethanediol is well-known. UNIFAC and mod-UNIFAC both represent molecules using only first-order groups, and both model 1,2-ethanediol using a 1,2-ethanediol specific main group “DOH”. ,, The study of the conformational isomers of 1,2-ethanediol remains a contemporary area of research, involving experimental and advanced theoretical treatments. − 1,2-Ethanediol is challenging as the terminal hydroxyl groups allow for the potential of intramolecular hydrogen bonding. While in the gas phase the prominent conformations involve intramolecular hydrogen bonding, in solution with an associating species, we expect a competition between intra- and intermolecular hydrogen bonding. , This interesting behavior necessitates the use of a 1,2-ethanediol specific main group.…”

Section: Gc-moscedmentioning

confidence: 99%

“…The study of alkanediols is additionally interesting from a method development perspective. The conformational isomers of 1,2-ethanediol remain a contemporary area of research − making it an excellent assessment of the proposed methods. Application is demonstrated for limiting activity coefficients and binary isobaric azeotropic vapor–liquid equilibrium with 1,2-ethanediol.…”

Section: Introductionmentioning

confidence: 99%

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Predicting Limiting Activity Coefficients and Phase Behavior from Molecular Structure: Expanding MOSCED to Alkanediols Using Group Contribution Methods and Electronic Structure Calculations

et al. 2018

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The modified separation of cohesive energy density (MOSCED) is a powerful tool for early stage process conceptualization and design. It is capable of making quantitative phase-equilibrium calculations, and more importantly may be used to qualitatively understand the underlying molecular level details of a system for intuitive process design. Unfortunately, its use is limited in that parameters must first be known before predictions may be made. Here we explore the use of group contribution methods (GC-MOSCED) and electronic structure calculations in the solvation model based on density (SMD) and SM8 continuum solvation models to calculate missing parameters. We demonstrate the use of GC-MOSCED to expand MOSCED using limited data, and the ability of electronic structure calculations to calculate parameters devoid of experimental data. While GC-MOSCED performs best, we demonstrate that good predictions may be made using electronic structure calculations with the SMD continuum solvation model. Application is demonstrated for limiting activity coefficients and binary isobaric azeotropic vapor–liquid equilibrium with 1,2-ethanediol.

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