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- W2895367030 abstract "Coupling of statistical properties from atomistic simulations to continuum is essential to model many multi-scale phenomena. Often, the system under consideration will be homogeneous in two-dimensions (2-D). But due to the existing coupling methods, the property estimation takes place in three-dimensions (3-D) and then averaged to 2-D, which is computationally expensive due to the 3-D convolutions. A direct 2-D pressure or stress estimation model is lacking in literature. In this work, we develop a direct 2-D pressure field estimation method which is much faster than 3-D 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. This formulation will enable the study of 2-D fundamental phenomena like passive liquid flows in microlayer, as well as facilitate the coupling of atomistic and continuum simulations with reduced computational cost." @default.
- W2895367030 created "2018-10-12" @default.
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- W2895367030 date "2018-06-24" @default.
- W2895367030 modified "2023-09-23" @default.
- W2895367030 title "Fast Local Pressure Estimation for Two Dimensional Systems From Molecular Dynamics Simulations" @default.
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- W2895367030 doi "https://doi.org/10.1115/power2018-7263" @default.
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