atomic simulation environment (Molecular Dynamics Inc)
86
Structured Review
Molecular Dynamics Inc
atomic simulation environment
Atomic Simulation Environment, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/atomic+simulation+environment/atomic+environment+simulation/pm41513644-253-8-0
Average 86 stars, based on 1 article reviews
Atomic Simulation Environment, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/atomic+simulation+environment/atomic+environment+simulation/pm41513644-253-8-0
Average 86 stars, based on 1 article reviews
atomic simulation environment - by Bioz Stars,
2026-09
86/100 stars
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other:Article Title: Understanding oxygen transfer on ceria with Pt single atoms for surface reaction Article Snippet: Article Title: Temperature induced metallicity of the Si(001) surface: Insights from molecular dynamics simulations with machine learned interatomic potentials. Article Snippet: simulations with machine learned interatomic potentials 2 Sonali Joshi, John Janisch, Duy Le, and Talat S. Rahman 3 Department of Physics, University of Central Florida, Orlando, FL 32816 4 Renewable Energy and Chemical Transformation Faculty Cluster, University of Central Florida, Orlando, FL 5 32816 6 Donostia International Physics Center, Paseo M. Lardizabal 4, 20018 San Sebastián, Spain 7 † These authors contribute equally 8 Corresponding Author: duy.le@ucf,edu 9 10 Abstract: The temperature dependent structural dynamics of Si dimers on the reconstructed Si(001) surface is 11 investigated using molecular dynamics simulation with a newly developed machine learned interatomic potential 12 trained on a database derived from density functional theory-based calculations.. We find a finite probability of 13 dimers occupying the higher energy symmetric configurations (associated with metallic behavior) even at tem14 peratures as low as 300 K and that this probability continues to grow with increasing temperature as the lower 15 energy asymmetric dimers flip rapidly with rates ranging from 10 to 10 s. Furthermore, above 700 K some 16 dimers are found to dissociate leading to the presence of Si adatoms on the surface.. These results are in accord 17 with experimental observations of metallicity on Si(001) with an onset around 400 K which increases with in18 creasing temperature followed by an abrupt rise around 700 K. By capturing the dynamics of dimer flipping which 19 on average reflect a domination of the symmetric configuration over the ground state asymmetric geometry, these 20 simulations provide a rationale for the origin of the observed metallicity. |