Advances of molecular dynamics simulation in tribochemistry and lubrication investigations: a review

J He, H Tang, C Wang - Journal of Industrial and Engineering Chemistry, 2023 - Elsevier
As a hot topic in recent years, molecular dynamics (MD) simulation has become an effective
tool in tribochemistry and lubrication investigations, which provides unique insight on …

Investigation of the mechanical properties and fracture mechanisms of graphene/WSe2 vertical heterostructure: A molecular dynamics study

EH Chowdhury, MH Rahman, S Fatema… - Computational Materials …, 2021 - Elsevier
Assembling layered materials in the form of vertically stacked heterostructures has emerged
as a facile way to leverage the properties of each component and fabricate novel highly …

Vacancy-induced thermal transport in two-dimensional silicon carbide: A reverse non-equilibrium molecular dynamics study

ASMJ Islam, MS Islam, N Ferdous, J Park… - Physical Chemistry …, 2020 - pubs.rsc.org
Because of its impressive electrical, thermal, and mechanical properties, two-dimensional
silicon carbide (2D-SiC) has recently gained tremendous attention in the field of …

Vacancy-induced thermal transport and tensile mechanical behavior of monolayer honeycomb BeO

ASMJ Islam, MS Islam, NZ Mim, MS Akbar… - ACS …, 2022 - ACS Publications
Because of the rapid shrinking trend of integrated circuits, the performances of nanodevices
and nanomechanical systems are greatly affected by the joule heating and mechanical …

Investigation on the mechanical properties and fracture phenomenon of silicon doped graphene by molecular dynamics simulation

MH Rahman, S Mitra, M Motalab, P Bose - RSC advances, 2020 - pubs.rsc.org
Silicon do** is an effective way to modulate the bandgap of graphene that might open the
door for graphene to the semiconductor industries. However, the mechanical properties of …

Engineered defects to modulate the phonon thermal conductivity of Silicene: A nonequilibrium molecular dynamics study

MH Rahman, EH Chowdhury, MRB Shahadat… - Computational Materials …, 2021 - Elsevier
Silicene has recently grabbed tremendous attention in the scientific community owing to its
superb electronic and thermal properties and the promise of high-efficiency thermoelectric …

Uniaxial Tensile-Induced Phase Transition in Graphynes

KJ Kotoko, K Sodoga, Y Shaidu, N Seriani… - The Journal of …, 2024 - ACS Publications
The field of materials science has a strong focus on the study of two-dimensional (2D)
materials, with particular emphasis on graphene (GR) and its various allotropes such as …

Atomic-scale analysis of the physical strength and phonon transport mechanisms of monolayer β-bismuthene

EH Chowdhury, MH Rahman, P Bose… - Physical Chemistry …, 2020 - pubs.rsc.org
Bismuthene has opened up a new avenue in the field of nanotechnology because of its
spectacular electronic and thermoelectric features. The strong spin–orbit-coupling enables …

Application of drag-reducing polymers in Forest firefighting: Effects on wood properties and mechanism study

J Wang, J Meng, C Lyu, Y Lyu, L Wang - Surfaces and Interfaces, 2024 - Elsevier
Based on the successful utilization of polymer additives in drag reduction for long-distance
transportation and the intricacies of their application in firefighting contexts, this study …

Temperature-and defect-induced uniaxial tensile mechanical behaviors and the fracture mechanism of two-dimensional silicon germanide

ASMJ Islam, MS Akbar, MS Islam, J Park - ACS omega, 2021 - ACS Publications
Recently, monolayer silicon germanide (SiGe), a newly explored buckled honeycomb
configuration of silicon and germanium, is predicted to be a promising nanomaterial for next …