Objective molecular dynamics for atomistic simulation of macroscopic fluid motion

DOI10.1016/J.JCP.2023.111938MaRDI QIDQ2687516zbMATH OpenOpenAlexFDO

Authors Gunjan Pahlani, Thomas E. Schwartzentruber, Richard D. James

Publication date 7 March 2023

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.jcp.2023.111938

zbMATH Keywords

gas dynamicsphase transformationnon-equilibrium molecular dynamicsslip-flowfar-from-equilibrium flowsnano-channel flowobjective molecular dynamics

Mathematics Subject Classification ID

Partial differential equations of mathematical physics and other areas of application (35Qxx) Equilibrium statistical mechanics (82Bxx) Time-dependent statistical mechanics (dynamic and nonequilibrium) (82Cxx)

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Cites work

• scientific article; zbMATH DE number 47747 (Why is no real title available?)
• scientific article; zbMATH DE number 1082719 (Why is no real title available?)
• scientific article; zbMATH DE number 6789886 (Why is no real title available?)
• Cell List algorithms for nonequilibrium molecular dynamics
• Design of viscometers corresponding to a universal molecular simulation method
• Extensional motions of spatially periodic lattices
• Factoring polynomials with rational coefficients
• High-accuracy calculations of sixteen collision integrals for lennard-Jones (12-6) gases and their interpolation to parameterize neon, argon, and krypton
• Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications
• Long time asymptotics for homoenergetic solutions of the Boltzmann equation. Hyperbolic-dominated case
• Long-time asymptotics for homoenergetic solutions of the Boltzmann equation: collision-dominated case
• Mathematics of public key cryptography.
• Nonequilibrium Gas Dynamics and Molecular Simulation
• Nonequilibrium molecular dynamics for bulk materials and nanostructures
• Objective molecular dynamics
• Self-similar profiles for homoenergetic solutions of the Boltzmann equation: particle velocity distribution and entropy

Cited in

(6)

• A constitutive relation generalizing the Navier–Stokes theory to high-rate regimes
• Fluid simulations with atomistic resolution: a hybrid multiscale method with field-wise coupling
• Tools for Multiscale Simulation of Liquids Using Open Molecular Dynamics
• On the kinetic description of the objective molecular dynamics
• Data-driven discovery of governing equations for fluid dynamics based on molecular simulation
• Atomistic methods in fluid simulation

Describes a project that uses

Uses Software

• OVITO

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