[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …
computational method for fundamental research in science branches such as biology …
O2 Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts
The activation of O2 on metal surfaces is a critical process for heterogeneous catalysis and
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …
Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt
Atomistic modeling of chemically reactive systems has so far relied on either expensive ab
initio methods or bond-order force fields requiring arduous parametrization. Here, we …
initio methods or bond-order force fields requiring arduous parametrization. Here, we …
Development of a ReaxFF reactive force field for the Pt–Ni alloy catalyst
YK Shin, L Gai, S Raman… - The Journal of Physical …, 2016 - ACS Publications
We developed the ReaxFF force field for Pt/Ni/C/H/O interactions, specifically targeted for
heterogeneous catalysis application of the Pt–Ni alloy. The force field is trained using the …
heterogeneous catalysis application of the Pt–Ni alloy. The force field is trained using the …
Modeling and simulations for 2D materials: a ReaxFF perspective
Recent advancements in the field of two-dimensional (2D) materials have led to the
discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale …
discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale …
Atomistic insights into the oxidation of flat and stepped platinum surfaces using large-scale machine learning potential-based grand-canonical Monte Carlo
Understanding catalyst surface structure changes under reactive conditions has become an
important topic with the increasing interest in operando measurement and modeling. In this …
important topic with the increasing interest in operando measurement and modeling. In this …
Insight into sodium storage behaviors in hard carbon by reaxff molecular dynamics simulation
J Li, C Peng, J Li, J Wang, H Zhang - Energy & Fuels, 2022 - ACS Publications
The uncertainty in the Na-storage behaviors has seriously prevented the optimization of
hard carbon electrodes, while molecular simulations can provide some unique research …
hard carbon electrodes, while molecular simulations can provide some unique research …
Automatic proposal of multistep reaction mechanisms using a graph-driven search
I Ismail, HBVA Stuttaford-Fowler… - The Journal of …, 2019 - ACS Publications
Proposing and testing mechanistic hypotheses stands as one of the key applications of
contemporary computational chemistry. In the majority of computational mechanistic …
contemporary computational chemistry. In the majority of computational mechanistic …
On the mobility of carbon-supported platinum nanoparticles towards unveiling cathode degradation in water electrolysis
This study investigates the influence of the hydrogen evolution reaction (HER) overpotential
on the mobility of carbon-supported platinum particles. The migration of the platinum over …
on the mobility of carbon-supported platinum particles. The migration of the platinum over …
Micron-scale heterogeneous catalysis with Bayesian force fields from first principles and active learning
Quantum-mechanically accurate reactive molecular dynamics (MD) at the scale of billions of
atoms has been achieved for the heterogeneous catalytic system of H $ _2 $/Pt (111) using …
atoms has been achieved for the heterogeneous catalytic system of H $ _2 $/Pt (111) using …