Fast local pressure estimation for two dimensional systems from molecular dynamics simulations

Sumith Yesudasan, Sibi Chacko

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

Coupling of statistical properties from atomistic simulationsto continuum is essential to model many multi-scale phenomena.Often, the system under consideration will be homogeneous intwo-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 expensivedue to the 3-D convolutions. A direct 2-D pressure or stress estimation model is lacking in literature. In this work, we develop adirect 2-D pressure field estimation method which is much fasterthan 3-D methods without losing accuracy. The method is validated with MD simulations on two systems: a liquid film and acylindrical drop of argon suspended in surrounding vapor. Thisformulation will enable the study of 2-D fundamental phenomena like passive liquid flows in microlayer, as well as facilitatethe coupling of atomistic and continuum simulations with reduced computational cost.
Original languageEnglish
Title of host publicationASME 2018 Power Conference
PublisherAmerican Society of Mechanical Engineers
ISBN (Print)9780791851401
DOIs
Publication statusPublished - 2018

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