Melting and freezing of metal clusters
A Aguado, MF Jarrold - Annual Review of Physical Chemistry, 2011 - annualreviews.org
Recent developments allow heat capacities to be measured for size-selected clusters
isolated in the gas phase. For clusters with tens to hundreds of atoms, the heat capacities …
isolated in the gas phase. For clusters with tens to hundreds of atoms, the heat capacities …
Molecular dynamic simulation of aluminum–water reactions using the ReaxFF reactive force field
MF Russo Jr, R Li, M Mench, ACT Van Duin - International Journal of …, 2011 - Elsevier
In this study we employed the ReaxFF reactive force field to examine the dynamics
associated with the dissociation of adsorbed water molecules on an aluminum nanocluster …
associated with the dissociation of adsorbed water molecules on an aluminum nanocluster …
Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force …
A ReaxFF reactive force field was developed for the nickel–oxygen system. The quantum
mechanical (QM) data used to derive the force field parameters included the equations of …
mechanical (QM) data used to derive the force field parameters included the equations of …
ReaxFF reactive molecular dynamics simulation of the hydration of Cu-SSZ-13 zeolite and the formation of Cu dimers
GM Psofogiannakis, JF McCleerey… - The Journal of …, 2015 - ACS Publications
A new Cu/Si/Al/O/H reactive ReaxFF force field was developed and used in molecular
dynamics simulations of the hydration of Cu-exchanged SSZ-13 catalyst. It was observed …
dynamics simulations of the hydration of Cu-exchanged SSZ-13 catalyst. It was observed …
Atomistic mechanisms of water vapor–induced surface passivation
The microscopic mechanisms underpinning the spontaneous surface passivation of metals
from ubiquitous water have remained largely elusive. Here, using in situ environmental …
from ubiquitous water have remained largely elusive. Here, using in situ environmental …
Neural network potential-energy surfaces for atomistic simulations
J Behler - Chemical Modelling: Applications and Theory, 2010 - books.google.com
Studying chemical reactions in computer simulations requires a reliable description of the
atomic interactions. While for systems of moderate size precise electronic structure …
atomic interactions. While for systems of moderate size precise electronic structure …
Structures and stabilities of Aln+, Aln, and Aln−(n= 13–34) clusters
Putative global minima of neutral (Al n) and singly charged ( Al n+ and Al n−) aluminum
clusters with n= 13–34 have been located from first-principles density functional theory …
clusters with n= 13–34 have been located from first-principles density functional theory …
Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: Molecular dynamics study of elastic constants, diffusion, and segregation
We have developed a ReaxFF force field for Fe/Al/Ni binary alloys based on quantum
mechanical (QM) calculations. In addition to the various bulk phases of the binary alloys, the …
mechanical (QM) calculations. In addition to the various bulk phases of the binary alloys, the …
Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite
Using reactive molecular dynamics (RMD), we present an atomistic insight into the
interaction between water molecules and acidic centers of H-ZSM-5 zeolite. The reactive …
interaction between water molecules and acidic centers of H-ZSM-5 zeolite. The reactive …
[HTML][HTML] Molecular dynamics study on the effect of surface ionization on the interfacial heat transfer between silica and water
Understanding the thermal transport across the solid–liquid interface is crucial for the
advancement of modern technology, with particular emphasis on the silica–water interface …
advancement of modern technology, with particular emphasis on the silica–water interface …