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Key Issues of Classical Molecular Dynamics Simulation

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Key Issues of Classical Molecular Dynamics Simulation - Wang, Jun
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Molecular Dynamics (MD) simulation is one of the most important computational techniques with broad applications in physics, chemistry, chemical engineering, materials design and biological science. In this book, we mainly discussed key issues of MD simulations and investigated the melting point, surface tension (liquid-vapor and liquid-solid) of model fluids including Lennard-Jones model, Stockmayer model and a couple of water models (TIP4P/Ew, TIP5P/Ew) by means of MD simulation. In addition, some new structures of water ...

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Key Issues of Classical Molecular Dynamics Simulation 2010, LAP Lambert Academic Publishing, Saarbrucken

ISBN-13: 9783843351454

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