ab initio molecular dynamics – TechConnect Briefs

Differentiating electro-catalytic reaction of hydride with respect to a non-Pt catalyst morphology based on first-principles: extended surfaces versus nanoparticles

Sison Escaño M.C., Lacdao Arevalo R., Kasai H., University of Fukui, JP

One of the attractive hydride compounds is the borohydride which exhibits high hydrogen content in NaBH4 form (~10.6 wt%). Thus, significant number of experimental research have been devoted to investigate its applicability as a hydrogen [...]

Differentiating electro-catalytic reaction of hydride with respect to a non-Pt catalyst morphology based on first-principles: extended surfaces versus nanoparticles

Sison Escaño M.C., Lacdao Arevalo R., Kasai H., University of Fukui, JP

One of the attractive hydride compounds is the borohydride which exhibits high hydrogen content in NaBH4 form (~10.6 wt%). Thus, significant number of experimental research have been devoted to investigate its applicability as a hydrogen [...]

First-Principles Molecular-Dynamics Simulations of a Hydrous Silica Melt: Hydrogen Diffusion Mechanisms and Electronic Properties

Pohlmann M., Schober H., Benoit M., Kob W., Institut Laue-Langevin, FR

We study a sample of liquid silica containing 3.84 wt.% H20 with ab initio molecular dynamics simulation in its liquid state at temperatures of 3000 K and 3500 K. at these temperatures the liquid can [...]

Ab-initio Molecular Dynamics of CH3OH at the H2O/Pt interface

Mattsson T.R., Paddison S.J., Sandia National Laboratories, US

Among the engineering achievements, including a reduction in the overall cost of the system, necessary for Direct Methanol Fuel Cells (DMFC) to become a competitive alternative for both portable and stationary power applications, are improved [...]

Continuum Solvation Model for ab initio Molecular Dynamics Simulations

Fattebert J-L., Gygi F., Lawrence Livermore National Laboratory, US

In electronic structure calculations, a polarizable solvent can be represented as a continuous homogeneous dielectric. In most models, the value of the dielectric presents a discontinuity at the solute-solvent interface. For first principles pseudopotential DFT [...]