[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 …
Modeling diffusion in functional materials: from density functional theory to artificial intelligence
Diffusion describes the stochastic motion of particles and is often a key factor in determining
the functionality of materials. Modeling diffusion of atoms can be very challenging for …
the functionality of materials. Modeling diffusion of atoms can be very challenging for …
Experimental and molecular dynamics study of the hydrogen embrittlement behavior of X52 steel: Analysis of abnormal hydrogen embrittlement susceptibility
R Zhang, C Yuan, C Liu, C Wang, X Xu, J Zhang… - International Journal of …, 2024 - Elsevier
The hydrogen embrittlement (HE) susceptibility of the X52 pipeline steels in simulated
hydrogen-blended natural gas (HBNG) environments were investigated with a combination …
hydrogen-blended natural gas (HBNG) environments were investigated with a combination …
eReaxFF: a pseudoclassical treatment of explicit electrons within reactive force field simulations
We present a computational tool, eReaxFF, for simulating explicit electrons within the
framework of the standard ReaxFF reactive force field method. We treat electrons explicitly in …
framework of the standard ReaxFF reactive force field method. We treat electrons explicitly in …
How polytetrafluoroethylene lubricates iron: An atomistic view by reactive molecular dynamics
Q Xu, J Zhang, X Li, DM Van Duin, Y Hu… - … Applied Materials & …, 2022 - ACS Publications
The tribochemistry and transfer film formation at the metal/polymer interface plays an
essential role in surface protection, wear reduction, and lubrication. Although the topic has …
essential role in surface protection, wear reduction, and lubrication. Although the topic has …
Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling
Atomically deposited layers of SiO2 and Al2O3 have been recognized as promising coating
materials to buffer the volumetric expansion and capacity retention upon the chemo …
materials to buffer the volumetric expansion and capacity retention upon the chemo …
Reductive decomposition reactions of ethylene carbonate by explicit electron transfer from lithium: an eReaxFF molecular dynamics study
MM Islam, ACT Van Duin - The Journal of Physical Chemistry C, 2016 - ACS Publications
A detailed understanding of the mechanism of the formation of the solid electrolyte
interphase (SEI) is crucial for designing high-capacity and longer-lifecycle lithium-ion …
interphase (SEI) is crucial for designing high-capacity and longer-lifecycle lithium-ion …
Fe3C/nanocarbon‐Enabled Lithium Dendrite Mitigation in Lithium–Sulfur batteries
Lithium dendrite‐induced short circuits and material loss are two major obstacles to the
commercialization of lithium–sulfur (Li− S) batteries. Here, a nanocarbon composite …
commercialization of lithium–sulfur (Li− S) batteries. Here, a nanocarbon composite …
Hydrophobic Nanoconfinement Enhances CO2 Conversion to H2CO3
Understanding the formation of H2CO3 in water from CO2 is important in environmental and
industrial processes. Although numerous investigations have studied this reaction, the …
industrial processes. Although numerous investigations have studied this reaction, the …
Effect of Fe–O ReaxFF on liquid iron oxide properties derived from reactive molecular dynamics
As iron powder nowadays attracts research attention as a carbon-free, circular energy
carrier, molecular dynamics (MD) simulations can be used to better understand the …
carrier, molecular dynamics (MD) simulations can be used to better understand the …