Leadership Class Scientific Engineering Computing: Breaking Through the Limits ("Blue Waters Project")

Project: Research project

Description

A parallel hybrid numerical algorithm will be implemented that combines the accuracy of all-atom molecular dynamics (AAMD) in a restricted subdomain with the computational frugality of a continuum model external to the region of direct interest. Starting with an existing 3D Navier-Stokes (NS) MPI-based code and a production MD engine like NAMD, I propose to: (1) augment the NS code to model fluctuating hydrodynamics, (2) implement a parallel coupling scheme to handle flux-/state-based boundary conditions across the particle-continuum interface, and (3) perform a sequence of tests on reference systemsfrom a Lennard-Jones fluid up to a solvated polymer systemto examine whether the hybrid code agrees with conventional AAMD simulations.
StatusFinished
Effective start/end date9/1/168/31/17

Funding

  • National Science Foundation (NSF): $50,000.00

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Molecular dynamics
Atoms
Water
Hydrodynamics
Boundary conditions
Fluxes
Engines
Fluids
Computer simulation
Polymers