Surface reconstruction of oxidized platinum nanoparticles using classical molecular dynamics simulations

Characterization of titanium dioxide nanoparticles using molecular dynamics simulations.

Molecular dynamics simulations of titanium dioxide nanoparticles in the three commonly occurring phases (anatase, brookite, and rutile) are reported. The structural properties inferred by simulated X-ray diffraction patterns of the nanoparticles were investigated. The titanium-oxygen bond length as a function of size, phase, and temperature was determined and was found to be dependent on the co...

Computational prediction of L3 EXAFS spectra of gold nanoparticles from classical molecular dynamics simulations

Otello Maria Roscioni,1,2 Nicholas Zonias,2 Stephen W. T. Price,2 Andrea E. Russell,2 Tatiana Comaschi,3 and Chris-Kriton Skylaris2,* 1Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, viale Risorgimento 4, IT-40136 Bologna, Italy 2School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom 3Dipartimento di Fisica “E. Amaldi,” Università di ...

Molecular dynamics simulations for plasma-surface interactions

Energy conservation in molecular dynamics simulations of classical systems.

Classical Newtonian dynamics is analytic and the energy of an isolated system is conserved. The energy of such a system, obtained by the discrete "Verlet" algorithm commonly used in molecular dynamics simulations, fluctuates but is conserved in the mean. This is explained by the existence of a "shadow Hamiltonian" H [S. Toxvaerd, Phys. Rev. E 50, 2271 (1994)], i.e., a Hamiltonian close to the o...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations