A molecular dynamics simulations study on ethylene glycol-water mixtures in mesoporous silica. 2016

Rebecca Schmitz, and Niels Müller, and Svenja Ullmann, and Michael Vogel
Institut für Festkörperphysik, Technische Universität Darmstadt, 64289 Darmstadt, Germany.

We perform molecular dynamics simulations to investigate structural and dynamical properties of ethylene glycol-water (EG-WA) mixtures in mesoporous silica. To obtain comprehensive insights into the dependence of liquid behaviors on the confinement features, we exploit that straightforward modification of the force field parameters allows us to vary the properties of the hydrogen-bond network of the confined liquid, we alter the polarity of the silica surface, and we consider amorphous as well as crystalline matrices. It is observed that the confinement induces a micro-phase separation in the liquid, which qualitatively depends on the properties of both liquid and matrix so that EG or WA molecules may be preferentially adsorbed at the silica surface. Furthermore, it is found that the confinement strongly affects the liquid dynamics. Largely independent of the polarity and structure of the matrix, structural relaxation is about a factor of 10(4) slower at the pore wall than in the pore center. Moreover, the non-Arrhenius temperature dependence of the bulk mixture turns into an Arrhenius behavior of the confined mixture so that the spatial restriction can slow down or speed up the structural relaxation, depending on temperature.

UI MeSH Term Description Entries

Related Publications

Rebecca Schmitz, and Niels Müller, and Svenja Ullmann, and Michael Vogel
October 2016, The journal of physical chemistry. B,
Rebecca Schmitz, and Niels Müller, and Svenja Ullmann, and Michael Vogel
April 2017, The journal of physical chemistry. B,
Rebecca Schmitz, and Niels Müller, and Svenja Ullmann, and Michael Vogel
January 2014, The journal of physical chemistry. B,
Rebecca Schmitz, and Niels Müller, and Svenja Ullmann, and Michael Vogel
April 2011, Analytical chemistry,
Rebecca Schmitz, and Niels Müller, and Svenja Ullmann, and Michael Vogel
November 2013, Physical chemistry chemical physics : PCCP,
Rebecca Schmitz, and Niels Müller, and Svenja Ullmann, and Michael Vogel
March 2007, Chemphyschem : a European journal of chemical physics and physical chemistry,
Rebecca Schmitz, and Niels Müller, and Svenja Ullmann, and Michael Vogel
November 2013, Physical review letters,
Rebecca Schmitz, and Niels Müller, and Svenja Ullmann, and Michael Vogel
February 2024, ChemPlusChem,
Rebecca Schmitz, and Niels Müller, and Svenja Ullmann, and Michael Vogel
July 2000, Journal of pharmaceutical sciences,
Rebecca Schmitz, and Niels Müller, and Svenja Ullmann, and Michael Vogel
June 2023, ChemistryOpen,
Copied contents to your clipboard!