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 104 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.
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14 September 2016
Research Article|
September 12 2016
A molecular dynamics simulations study on ethylene glycol-water mixtures in mesoporous silica Available to Purchase
Rebecca Schmitz;
Rebecca Schmitz
Institut für Festkörperphysik,
Technische Universität Darmstadt
, 64289 Darmstadt, Germany
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Niels Müller
;
Niels Müller
Institut für Festkörperphysik,
Technische Universität Darmstadt
, 64289 Darmstadt, Germany
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Svenja Ullmann;
Svenja Ullmann
Institut für Festkörperphysik,
Technische Universität Darmstadt
, 64289 Darmstadt, Germany
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Michael Vogel
Michael Vogel
Institut für Festkörperphysik,
Technische Universität Darmstadt
, 64289 Darmstadt, Germany
Search for other works by this author on:
Rebecca Schmitz
Institut für Festkörperphysik,
Technische Universität Darmstadt
, 64289 Darmstadt, Germany
Niels Müller
Institut für Festkörperphysik,
Technische Universität Darmstadt
, 64289 Darmstadt, Germany
Svenja Ullmann
Institut für Festkörperphysik,
Technische Universität Darmstadt
, 64289 Darmstadt, Germany
Michael Vogel
Institut für Festkörperphysik,
Technische Universität Darmstadt
, 64289 Darmstadt, Germany
J. Chem. Phys. 145, 104703 (2016)
Article history
Received:
June 23 2016
Accepted:
August 23 2016
Citation
Rebecca Schmitz, Niels Müller, Svenja Ullmann, Michael Vogel; A molecular dynamics simulations study on ethylene glycol-water mixtures in mesoporous silica. J. Chem. Phys. 14 September 2016; 145 (10): 104703. https://doi.org/10.1063/1.4962240
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