Simulation strategies for ReaxFF molecular dynamics in coal pyrolysis applications: A review
Research on pyrolysis mechanisms has attracted significant attention as they can efficiently
assist in coal resource utilization. Although experimental techniques have significant …
assist in coal resource utilization. Although experimental techniques have significant …
A review of recent advances and applications of machine learning in tribology
In tribology, a considerable number of computational and experimental approaches to
understand the interfacial characteristics of material surfaces in motion and tribological …
understand the interfacial characteristics of material surfaces in motion and tribological …
HPC resources of the higher school of economics
PS Kostenetskiy, RA Chulkevich… - Journal of Physics …, 2021 - iopscience.iop.org
Abstract The National Research University Higher School of Economics launched its HPC
cluster and created a new division named the Supercomputer Simulation Unit. Now the …
cluster and created a new division named the Supercomputer Simulation Unit. Now the …
Construction of a coal char model and its combustion and gasification characteristics: Molecular dynamic simulations based on ReaxFF
D Hong, L Liu, C Wang, T Si, X Guo - Fuel, 2021 - Elsevier
In present work, an atomistic coal char representation is constructed through the pyrolysis of
the classical Given bituminous coal model using the reactive molecular dynamics (ReaxFF …
the classical Given bituminous coal model using the reactive molecular dynamics (ReaxFF …
Reactive force field (ReaxFF) molecular dynamics investigation of bituminous coal combustion under oxygen-deficient conditions
Y **ao, JF Zeng, JW Liu, X Lu, CM Shu - Fuel, 2022 - Elsevier
The microscopic reactive behaviours of functional groups in the Wiser bituminous coal
model under burning of coal in atmospheres with various O 2 concentrations were simulated …
model under burning of coal in atmospheres with various O 2 concentrations were simulated …
Molecular dynamics study of sucrose aqueous solutions: From solution structure to transport coefficients
In this work, we study the applicability of the equilibrium molecular dynamics methods for the
prediction of solution structure, equation of state and transport properties of sucrose …
prediction of solution structure, equation of state and transport properties of sucrose …
Mechanism of graphene oxide laser reduction at ambient conditions: Experimental and ReaxFF study
Search for a cheap and efficient route of graphene fabrication is still far from its conclusion,
and reduction of graphene oxide (GO) is considered one of the most promising ways to …
and reduction of graphene oxide (GO) is considered one of the most promising ways to …
Atomistic structure and anomalous heat capacity of low-density liquid carbon: Molecular dynamics study with machine learning potential
Liquid carbon remains the source of several unsolved questions related to its structure and
region of thermodynamic stability. Experiments demonstrate a drastic decrease in the …
region of thermodynamic stability. Experiments demonstrate a drastic decrease in the …
Predicting char yield of high-temperature resins
A simulation technique has been developed for predicting the char yield of organic resins
during high-temperature processing. In silico methods can aid in the screening of new …
during high-temperature processing. In silico methods can aid in the screening of new …
Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics
We predict the three-dimensional structure of amorphous carbon generated by heating
diamond superlattice at 6000 K with rapid quenching from the liquid phase for densities …
diamond superlattice at 6000 K with rapid quenching from the liquid phase for densities …