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- W2774697943 abstract "Monte Carlo simulations of Mercedes-Benz water in a crowded environment were performed. The simulated systems are representative of both composite, porous or sintered materials and living cells with typical matrix packings. We studied the influence of overall temperature as well as the density and size of matrix particles on water density, particle distributions, hydrogen bond formation and thermodynamic quantities. Interestingly, temperature and space occupancy of matrix exhibit a similar effect on water properties following the competition between the kinetic and the potential energy of the system, whereby temperature increases the kinetic and matrix packing decreases the potential contribution. A novel thermodynamic decomposition approach was applied to gain insight into individual contributions of different types of inter-particle interactions. This decomposition proved to be useful and in good agreement with the total thermodynamic quantities especially at higher temperatures and matrix packings, where higher-order potential-energy mixing terms lose their importance." @default.
- W2774697943 created "2017-12-22" @default.
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- W2774697943 date "2017-12-07" @default.
- W2774697943 modified "2023-09-28" @default.
- W2774697943 title "Thermodynamic properties of water in confined environments: a Monte Carlo study" @default.
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- W2774697943 doi "https://doi.org/10.1080/00268976.2017.1409911" @default.
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