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      Extended MARTINI Water Model for Heat Transfer Studies

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          Abstract

          The computationally efficient classical MARTINI model is extended to simulate heat transfer simulations of water. The current MARTINI model, variations of it and other coarse grain water models focus on reproducing the thermodynamic properties below room temperature, hence making them unsuitable for studying high temperature simulations especially evaporation at 100{\deg}C. In this work, the MARTINI model is reparametrized using a linear search algorithm and conducting a series of simulations to match the phase equilibrium properties of water. The reparametrized model (MARTINI-E) accurately reproduces liquid density vs temperature and outperforms other leading coarse grain water models in enthalpy of vaporization and vapor density. This new water model can be used for simulating phase change phenomena and other energy transport mechanisms accurately.

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          Water modeled as an intermediate element between carbon and silicon.

          Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression, and they form tetrahedral crystals and tetrahedral amorphous phases. The common feature to water, silicon, and carbon is the formation of tetrahedrally coordinated units. We exploit these similarities to develop a coarse-grained model of water (mW) that is essentially an atom with tetrahedrality intermediate between carbon and silicon. mW mimics the hydrogen-bonded structure of water through the introduction of a nonbond angular dependent term that encourages tetrahedral configurations. The model departs from the prevailing paradigm in water modeling: the use of long-ranged forces (electrostatics) to produce short-ranged (hydrogen-bonded) structure. mW has only short-range interactions yet it reproduces the energetics, density and structure of liquid water, and its anomalies and phase transitions with comparable or better accuracy than the most popular atomistic models of water, at less than 1% of the computational cost. We conclude that it is not the nature of the interactions but the connectivity of the molecules that determines the structural and thermodynamic behavior of water. The speedup in computing time provided by mW makes it particularly useful for the study of slow processes in deeply supercooled water, the mechanism of ice nucleation, wetting-drying transitions, and as a realistic water model for coarse-grained simulations of biomolecules and complex materials.
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            Rapid estimation of elastic constants by molecular dynamics simulation under constant stress

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              The Radial Distribution Function in Liquids

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                Author and article information

                Journal
                21 June 2019
                Article
                1906.11035
                241a2c1e-0eeb-4867-a26f-c63a6dd383e9

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

                History
                Custom metadata
                An improvised version is on the way, using genetic algorithm. This will be added as version 2
                physics.comp-ph cond-mat.other

                Condensed matter,Mathematical & Computational physics
                Condensed matter, Mathematical & Computational physics

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