CH4 adsorption and diffusion characteristics in stress-loaded coal based on molecular simulation

H Lin, H Long, S Li, Y Bai, T **ao, A Qin - Fuel, 2023 - Elsevier
The Variety of roof stress during mining was one of the main factors affecting the adsorption
and diffusion characteristics of coalbed methane. CH 4 adsorption and diffusion …

Thermal stability of twin graphene: A Reaxff molecular dynamics study

J Li, H Zhang, Z Guo, JW Jiang, T Chang - Applied Surface Science, 2023 - Elsevier
Twin graphene, a new phase of two-dimensional semiconducting carbon allotrope, is
theorized to exist and show a great deal of potential applications due to its superior …

Heat transfer in strained twin graphene: A non-equilibrium molecular dynamics simulation

F Rezaee, F Yousefi, F Khoeini - Physica A: Statistical Mechanics and its …, 2021 - Elsevier
In this work, we study the thermal energy transport properties of twin graphene, which has
been introduced recently as a new two-dimensional carbon nanostructure. The thermal …

Two-Dimensional Graphullerene C24: Strain-Induced Tunable Electronic and Optical Properties for Applications in Wearable UV-Protective Devices

GY Li, SC Mo, XY Qiu, J Nie, JX Li… - ACS Applied Nano …, 2024 - ACS Publications
The synthesis of C60-based two-dimensional (2D) fullerene networks has attracted wide
interest in graphullerene. In this study, based on the C24 fullerenes, we theoretically …

[HTML][HTML] Highly tunable charge transport in defective graphene nanoribbons under external local forces and constraints: A hybrid computational study

I Ahmadi, F Khoeini - Results in Physics, 2021 - Elsevier
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-
binding (TB) approach, which enables us to study the effect of factors such as external local …

Thermal rectification in novel two-dimensional hybrid graphene/BCN sheets: A molecular dynamics simulation

O Farzadian, F Yousefi, M Shafiee, F Khoeini… - Journal of Molecular …, 2024 - Elsevier
The graphene-like monolayer of carbon, boron and nitrogen that maintains the native
hexagonal atomic lattice (BCN), is a novel semiconductor with special thermal properties …

Investigation of thermal properties of crystalline alpha quartz by employing different interatomic potentials: A molecular dynamic study

F Molaei, MS Moghadam, S Nouri - Physics of the Earth and Planetary …, 2021 - Elsevier
In the present work, the thermal properties of crystalline α-quartz, including thermal
conductivity (TC) and thermal expansion coefficient (TEC), are studied using the non …

Structural and electronic properties of AlY (YB, N, O) dual-doped twin graphene: A density functional theory study

BY Yu, Y **e, X Wu, Y Gao, SF Wang… - Physica E: Low …, 2021 - Elsevier
Twin graphene is a novel two-dimensional semiconducting carbon allotrope with an intrinsic
direct bandgap. To explore the excellent properties and potential applications of twin …

Size-dependent mechanical properties of twin graphene

F Zhu, J Leng, Z Guo, T Chang - Proceedings of the …, 2021 - journals.sagepub.com
Twin Graphene, a novel 2D planar semiconducting carbon allotrope predicted recently, has
attracted tremendous attention due to its potential applications in nano electromechanical …

Quantum mechanics/molecular mechanics studies on the intrinsic properties of typical ester oil molecules

D Jia, J Li, S Zhan, Y **, B Cheng, J Tu… - Materials Research …, 2022 - iopscience.iop.org
The molecular structure of lubricating oil affects its lubrication properties, catalytic and
hydrolytic stability, and anti-wear properties. Based on the idea of material genomics …