LAMMPS for beginners - Sandia National Laboratories

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[1000]MD Simulation of Shock-induced StructuralPhase Transformation in Cadmium Selenidec-direction: 2-Wave Structure: rocksalt emerges directly from elasticallycompressed material[0001]a-direction: 3-Wave Structure: tetragonal region forms between elasticwave and rocksalt phase[0110][1000]
Non-equilibrium MD simulations of brackishwater flow through silica and titania nanopores• Small flow field successfully induces steadystate solvent flow through amorphous SiO 2and TiO 2 nanopores in NEMD simulations.• Complex model systems built through adetailed processs involving melting,quenching, annealing, pore drilling, defectcapping, and equilibration.• 10-ns simulations carried out for a variety ofpore diameters for for both SiO 2 and TiO 2nanopores.• Densities, diffusivities, and flows of thevarious species computed spatially,temporally, and as a function of pore diameter.Spatial map of water diffusivities in a 26 Å TiO 2 nanopore.r• Water is tightly bound to hydrophilic TiO 2surface, greatly hampering mobility within 5 Åof the surface.• Simulations show that amorphous nanoporesof diameter at least 14 Å can conduct water aswell as Na+ and Cl- ions.z• No evidence of selectivity that allows waterpassage and precludes ion passage ---functional groups on pore interior may be ableto achieve this.Water flux through an 18 Å TiO 2 nanopore.
Page 2 and 3: A brief introduction to MD• MD: m
Page 4 and 5: MD in the Middle• Quantum mechani
Page 6 and 7: Classical MD in Parallel• MD is i
Page 8 and 9: A brief introduction to LAMMPSLAMMP
Page 10 and 11: How to get help with LAMMPS1. Excel
Page 12 and 13: Easily add your own LAMMPS feature
Page 14 and 15: Particle-mesh Methods for Coulombic
Page 16 and 17: Time Scale of Molecular Dynamics•
Page 18 and 19: Length Scale of Molecular Dynamics
Page 20 and 21: Melt Interface in NiAl• Mark Asta
Page 22 and 23: Shear Response of Cu Bicrystal• D
Page 24 and 25: 3d Membrane Self-Assembly• Mark S
Page 26 and 27: • Mike Brown (Sandia)Aspherical N
Page 28 and 29: LAMMPS’s Reactive Force Fields Ca
Page 32 and 33: Rhodopsin photoisomerization simula
Page 34 and 35: Transition in retinal’s interacti
Page 36 and 37: Radiation damage simulations► Rad
Page 38 and 39: Defect analysis► How the defect a
Page 40 and 41: Future areas of LAMMPS development

LAMMPS for beginners - Sandia National Laboratories

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