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Recent Advances in Molecular Dynamics Simulations of Polymers.
Abstract not provided.
UQ in Molecular Dynamics Simulations: Forward and Inverse Problem.
Abstract not provided.
Decohesion Relationships for Hydrogen Induced Grain Boundary Embrittlement in Nickel extracted from Molecular Dynamics Simulations.
Abstract not provided.
Comparison of Electrical Conductivity in Montmorillonite Interlayers and Corresponding Bulk Fluids Through Molecular Dynamics Simulation.
Abstract not provided.
Recent Advances in Molecular Dynamics Simulations of Polymers.
Abstract not provided.
Molecular Dynamics Simulations of Multicomponent Aluminosilicate Glass and Glass Surfaces.
Abstract not provided.
Molecular Dynamics Simulations of Hydrogen Diffusion in Aluminum and Palladium.
Abstract not provided.
Using stroboscopic flow imaging to validate large-scale computational fluid dynamics simulations
Abstract not provided
Molecular Dynamics Simulations of Diffusion Induced Aging in PV Modules.
Abstract not provided.
Optimizing the Performance of Reactive Molecular Dynamics Simulations for Multi-core Architectures
Hybrid parallelism allows high performance computing applications to better leverage the increasing on-node parallelism of modern supercomputers. In this paper, we present a hybrid parallel implementation of the widely used LAMMPS/ReaxC package, where the construction of bonded and nonbonded lists and evaluation of complex ReaxFF interactions are implemented efficiently using OpenMP parallelism. Additionally, the performance of the QEq charge equilibration scheme is examined and a dual-solver is implemented. We present the performance of the resulting ReaxC-OMP package on a state-of-the-art multi-core architecture Mira, an IBM BlueGene/Q supercomputer. For system sizes ranging from 32 thousand to 16.6 million particles, speedups in the range of 1.5-4.5x are observed using the new ReaxC-OMP software. Sustained performance improvements have been observed for up to 262,144 cores (1,048,576 processes) of Mira with a weak scaling efficiency of 91.5% in larger simulations containing 16.6 million particles.
Classical Molecular Dynamics Simulations of Steel Properties
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Particle-in-Cell Code BEAMPATH for Beam Dynamics Simulations in Linear Accelerators and Beamlines
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Molecular Dynamics Simulations of Radiation-Enhanced Permeation of Hydrogen Isotopes In Ni.
Abstract not provided.
Molecular dynamics simulations of Lithium ion transport through solid electrode interface layer.
Abstract not provided.
Study of Insertion of Dengue E into Lipid Bilayers by Neutron Reflectivity and Molecular Dynamics Simulations.
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Molecular dynamics simulations of Lithium ion transport through solid electrode interface layer.
Abstract not provided.