A Direct Two-Dimensional Pressure Formulation in Molecular Dynamics
نویسندگان
چکیده
Two-dimensional (2D) pressure field estimation in molecular dynamics (MD) simulations has been done using three-dimensional (3D) pressure field calculations followed by averaging, which is computationally expensive due to 3D convolutions. In this work, we develop a direct 2D pressure field estimation method which is much faster than 3D methods without losing accuracy. The method is validated with MD simulations on two systems: a liquid film and a cylindrical drop of argon suspended in surrounding vapor.
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ورودعنوان ژورنال:
- Journal of molecular graphics & modelling
دوره 79 شماره
صفحات -
تاریخ انتشار 2018