title: Ethylene glycol revisited: Molecular dynamics simulations and visualization of the liquid and its hydrogen-bond network.
abstract: Molecular dynamics simulations of liquid ethylene glycol described by the OPLS-AA force field were performed to gain insight into its hydrogen-bond structure. We use the population correlation function as a statistical measure for the hydrogen-bond lifetime. In an attempt to understand the complicated hydrogen-bonding, we developed new molecular visualization tools within theVishVisualization shell and used it to visualize the life of each individual hydrogen-bond. With this tool hydrogen-bond formation and breaking as well as clustering and chain formation in hydrogen-bonded liquids can be observed directly. Liquid ethylene glycol at room temperature does not show significant clustering or chain building. The hydrogen-bonds break often due to the rotational and vibrational motions of the molecules leading to an H-bond half-life time of approximately 1.5 ps. However, most of the H-bonds are reformed again so that after 50 ps only 40% of these H-bonds are irreversibly broken due to diffusional motion. This hydrogen-bond half-life time due to diffusional motion is 80.3 ps. The work was preceded by a careful check of various OPLS-based force fields used in the literature. It was found that they lead to quite different angular and H-bond distributions.
authors.affiliation: Institute for Ion-Physics and Applied Physics, University of Innsbruck, 6020, Technikerstraße 25/3, Austria.
authors.forename: Alexander
authors.initials: A
authors.lastname: Kaiser
authors.affiliation: Institute for Ion-Physics and Applied Physics, University of Innsbruck, 6020, Technikerstraße 25/3, Austria ; Institute Ion-Plasma and Laser Technology of Uzbekistan Academy Sciences, Uzbekistan.
authors.forename: Oksana
authors.initials: O
authors.lastname: Ismailova
authors.affiliation: Institute for Mathematics, University of Innsbruck, 6020, Technikerstraße 25/3, Austria.
authors.forename: Antti
authors.initials: A
authors.lastname: Koskela
authors.affiliation: Institute for Ion-Physics and Applied Physics, University of Innsbruck, 6020, Technikerstraße 25/3, Austria.
authors.forename: Stefan E
authors.initials: SE
authors.lastname: Huber
authors.affiliation: Institute for Basic Sciences in Engineering Science, University of Innsbruck, 6020, Technikerstraße 13, Austria.
authors.forename: Marcel
authors.initials: M
authors.lastname: Ritter
authors.affiliation: Institute for Computer Science, University of Innsbruck, 6020, Technikerstraße 25/3, Austria.
authors.forename: Biagio
authors.initials: B
authors.lastname: Cosenza
authors.affiliation: Center for Computation and Technology, Louisiana State University, 211 Johnston Hall, Baton Rouge, LA 70803, United States.
authors.forename: Werner
authors.initials: W
authors.lastname: Benger
authors.affiliation: Kazan National Research Technological University, 420015 Kazan, Republic of Tatarstan, Russian Federation.
authors.forename: Renat
authors.initials: R
authors.lastname: Nazmutdinov
authors.affiliation: Institute for Ion-Physics and Applied Physics, University of Innsbruck, 6020, Technikerstraße 25/3, Austria.
authors.forename: Michael
authors.initials: M
authors.lastname: Probst
keywords: Ethylene glycol; Hydrogen-bonds; Molecular dynamics; OPLS-AA force fields; Visualization
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