[HTML][HTML] Modelling of Metal Nanoparticles' Structures and Dynamics under Reaction Conditions
Metal nanoparticles (NPs) are widely used in heterogeneous catalysis. Their performance in
catalytic reactions is closely related to the shape, surface structure, and composition. In the …
catalytic reactions is closely related to the shape, surface structure, and composition. In the …
Advances in simulating dilute alloy nanoparticles for catalysis
JN El Berch, M Salem, G Mpourmpakis - Nanoscale, 2025 - pubs.rsc.org
Dilute alloy (DA) catalysts, including single-atom alloys (SAAs), which are comprised of trace
amounts of an active promoter metal dispersed on the surface of a selective host metal, offer …
amounts of an active promoter metal dispersed on the surface of a selective host metal, offer …
Cu–Ni Oxidation Mechanism Unveiled: A Machine Learning-Accelerated First-Principles and in Situ TEM Study
The development of accurate methods for determining how alloy surfaces spontaneously
restructure under reactive and corrosive environments is a key, long-standing, grand …
restructure under reactive and corrosive environments is a key, long-standing, grand …
A new compositional microscopic degree of freedom at grain boundaries in complex compounds: a case study in spinel
P Hatton, BP Uberuaga - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
The accurate computational treatment of polycrystalline materials requires the rigorous
generation of grain boundary (GB) structures as many quantities of interest depend strongly …
generation of grain boundary (GB) structures as many quantities of interest depend strongly …
Sampling vacancy configurations with large relaxations using Smart Darting
D Tanguy - Physical Review Materials, 2024 - APS
Markov chain Monte Carlo simulations, combining the sampling of the position of the
particles and their chemical nature, are very useful when calculating, for example, average …
particles and their chemical nature, are very useful when calculating, for example, average …
Atomic scale understanding of initial Cu-Ni oxidation from machine-learning accelerated first-principles simulations and in situ TEM experiments
The development of accurate methods for determining how alloy surfaces spontaneously
restructure under reactive and corrosive environments is a key, long-standing, grand …
restructure under reactive and corrosive environments is a key, long-standing, grand …
Recent advances in accelerated molecular dynamics methods: Theory and applications
D Perez, T Lelièvre - … Computational Chemistry, First …, 2023 - lanlexperts.elsevierpure.com
By providing fully spatio-temporally-resolved atomistic trajectories, Molecular Dynamics
(MD) simulations can reveal fundamental characteristics of the thermodynamics and kinetics …
(MD) simulations can reveal fundamental characteristics of the thermodynamics and kinetics …
Revealing Atomic Scale Competitive Oxidation Dynamics in Cu-Ni Using In Situ ETEM With Advanced Data Analysis
Understanding the complex interplay between multiple oxidizing alloy elements during
oxidation is critical for fundamental understanding of alloy oxidation. Cu-Ni binary alloys …
oxidation is critical for fundamental understanding of alloy oxidation. Cu-Ni binary alloys …
Multi-Timescale Accelerated Dynamics and Trajectory Analysis of Alloy Surface Transformations Using Novel Interatomic Potentials
RB Garza - 2022 - search.proquest.com
Although the equilibrium composition of many alloy surfaces is understood, the rate of
transient surface segregation during annealing or oxidation is not known despite their …
transient surface segregation during annealing or oxidation is not known despite their …
[HTML][HTML] Long Time Scale Dynamics: eOn and akmc dft
KM Carlo - henkelmanlab.org
Long time dynamics (LTD) refers to the dynamic simulation of physical and chemical
processes over a time scale which is much longer than can be reached with traditional …
processes over a time scale which is much longer than can be reached with traditional …