Large-scale computations in chemistry: a bird's eye view of a vibrant field
AV Akimov, OV Prezhdo - Chemical reviews, 2015 - ACS Publications
1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …
following five meanings in computational chemistry:(1) large size: power-law and …
Development, applications and challenges of ReaxFF reactive force field in molecular simulations
As an advanced and new technology in molecular simulation fields, ReaxFF reactive force
field has been developed and widely applied during the last two decades. ReaxFF bridges …
field has been developed and widely applied during the last two decades. ReaxFF bridges …
Atomistic-scale analysis of carbon coating and its effect on the oxidation of aluminum nanoparticles by ReaxFF-molecular dynamics simulations
S Hong, ACT Van Duin - The Journal of Physical Chemistry C, 2016 - ACS Publications
We developed a ReaxFF reactive force field for Al/C interactions to investigate carbon
coating and its effect on the oxidation of aluminum nanoparticles (ANPs). The ReaxFF …
coating and its effect on the oxidation of aluminum nanoparticles (ANPs). The ReaxFF …
Surface reactivity and leaching of a sodium silicate glass under an aqueous environment: a ReaxFF molecular dynamics study
SH Hahn, ACT Van Duin - The Journal of Physical Chemistry C, 2019 - ACS Publications
The presence of leachable ions in multicomponent silicate glasses complicates the
understanding of their surface structure and chemistry under a humid or aqueous …
understanding of their surface structure and chemistry under a humid or aqueous …
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 …
Atomic insight into iron corrosion exposed to supercritical water environment with an improved Fe-H2O reactive force field
Y Huang, C Hu, Z Xiao, N Gao, Q Wang, Z Liu… - Applied Surface …, 2022 - Elsevier
Waterside anti-corrosion of Fe-based alloys is one of the great challenges for supercritical
water reactors. Herein, an improved Fe-H 2 O reactive force field (ReaxFF) is constructed to …
water reactors. Herein, an improved Fe-H 2 O reactive force field (ReaxFF) is constructed to …
[HTML][HTML] Hydrogen trapping in bcc iron
Fundamental understanding of H localization in steel is an important step towards
theoretical descriptions of hydrogen embrittlement mechanisms at the atomic level. In this …
theoretical descriptions of hydrogen embrittlement mechanisms at the atomic level. In this …
Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study
Hydrogen embrittlement (HE) is a well-known material phenomenon that causes significant
loss in the mechanical strength of structural iron and often leads to catastrophic failures. In …
loss in the mechanical strength of structural iron and often leads to catastrophic failures. In …
[HTML][HTML] Molecular dynamics and machine learning in catalysts
Given the importance of catalysts in the chemical industry, they have been extensively
investigated by experimental and numerical methods. With the development of …
investigated by experimental and numerical methods. With the development of …
Effect of alloying elements on hydrogen enhanced decohesion in bcc iron
AS Kholtobina, W Ecker, R Pippan… - Computational Materials …, 2021 - Elsevier
Despite more than a century of investigations on H embrittlement (HE) phenomena,
hydrogen resistance of steel remains a topic of high practical importance and interest. In this …
hydrogen resistance of steel remains a topic of high practical importance and interest. In this …