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FMM/GPU Accelerated Molecular Dynamics Simulation of Phase Transitions in Water-Nitrogen-Metal Systems

[+] Author Affiliations
Elena Moiseeva, Victor Malyshev

Bashkir State University, Ufa, Russia

Constantin Mikhaylenko, Dmitry Maryin

Bashkir State University, Ufa, RussiaRussian Academy of Sciences, Ufa, Russia

Nail Gumerov

University of Maryland, College Park, MDBashkir State University, Ufa, Russia

Paper No. IMECE2012-86246, pp. 883-892; 10 pages
  • ASME 2012 International Mechanical Engineering Congress and Exposition
  • Volume 7: Fluids and Heat Transfer, Parts A, B, C, and D
  • Houston, Texas, USA, November 9–15, 2012
  • Conference Sponsors: ASME
  • ISBN: 978-0-7918-4523-3
  • Copyright © 2012 by ASME


To characterize the behavior of water with dissolved gas (nitrogen) near a solid metallic substrate, which is important for realistic modeling of flows in nanochannels, the method of molecular dynamics is used. High performance computing is achieved via the Fast Multipole Method (FMM) for the force evaluation and via utilization of heterogeneous architectures which consists of central processing units (CPUs) and graphics processing units (GPUs). The FMM allows one to speed up computations of the long-range interactions (Coulomb potential) due to the linear scaling of the algorithm with the problem size. Utilization of the GPU provides significant acceleration of computations. Realization of the FMM on GPUs allows one to perform computational experiments for very large systems. The paper shows that the described technique can be used for water dynamics simulations in a region of size up to 100 nanometers, or of the order 100 millions molecules on personal supercomputers equipped with several GPUs. Results of numerical experiments on structure formation on the contact interface of a water droplet and metal surface both for pure water and for water with dissolved air are reported.

Copyright © 2012 by ASME



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