Novel green phosphorene as a superior chemical gas sensing material

T Kaewmaraya, L Ngamwongwan… - Journal of Hazardous …, 2021 - Elsevier
Green phosphorus and its monolayer variant, green phosphorene (GreenP), are the recent
members of two-dimensional (2D) phosphorus polymorphs. The new polymorph possesses …

Ultrahigh-capacity reversible hydrogen storage in BN-biphenylene under environmental conditions

F Miao, J Li, L Wu, X Huang, Z Yang, Y Wang… - Physical Review …, 2024 - APS
Although the use of two-dimensional materials for hydrogen storage has been intensively
studied, finding reversible hydrogen storage material with high hydrogen gravimetric density …

Quantitative equivalence and performance comparison of particle and field-theoretic simulations

J Lequieu - Macromolecules, 2024 - ACS Publications
Particle and field-theoretic simulations are both commonly used methods to study the
equilibrium properties of polymeric materials. Yet despite the formal equivalence of the two …

Rotation and vibration of diatomic molecule in the spatially-dependent mass Schrödinger equation with generalized q-deformed Morse potential

SM Ikhdair - Chemical Physics, 2009 - Elsevier
The analytic solutions of the spatially-dependent mass Schrödinger equation of diatomic
molecules with the centrifugal term l (l+ 1)/r2 for the generalized q-deformed Morse potential …

H2 adsorption on Li and Ca functionalized few layers graphene: Insights from grand canonical Monte Carlo studies

LF Salas-Guerrero, S Builes, GA Orozco - International Journal of …, 2024 - Elsevier
Functionalized graphene with alkali or alkaline metals is a potential candidate for H 2
adsorption and storage at pressures equal to or below 100 bar. A rigorous study was …

[LLIBRE][B] Computational methods for nanoscale applications

I Tsukerman - 2008 - Springer
The purpose of this note… is to sort out my own thoughts… and to solicit ideas from others.
Lloyd N. Trefethen Three mysteries of Gaussian elimination Since 2008, when the first …

[LLIBRE][B] Vacuum and Ultravacuum: Physics and Technology

I Bello - 2017 - taylorfrancis.com
Vacuum technology has enormous impact on human life in many aspects and fields, such as
metallurgy, material development and production, food and electronic industry …

Simplified force field for molecular dynamics simulations of amorphous SiO2 for solar applications

A Anagnostopoulos, A Alexiadis, Y Ding - International Journal of Thermal …, 2021 - Elsevier
Mixtures of molten-salts (eg NaNO 3, KNO 3) with α-SiO 2 nanoparticles have potential
applications in concentrated solar power generation both as a thermal energy storage …

[HTML][HTML] Field-theoretic simulations beyond δ-interactions: Overcoming the inverse potential problem in auxiliary field models

A Weyman, VG Mavrantzas, HC Öttinger - The Journal of Chemical …, 2021 - pubs.aip.org
Modern field-theoretic simulations of complex fluids and polymers are constructed around a
particle-to-field transformation that brings an inverse potential u− 1 in the model equations …

Sodium‐Decorated SiB Monolayer for Reversible Hydrogen Storage: High‐Capacity Achieved by Carbon Do**

F Miao, J Li, F Zhang, X Bi, X Huang… - … Journal of Energy …, 2024 - Wiley Online Library
Based on the first‐principles calculation and grand canonical Monte Carlo (GCMC)
simulation, the reversible hydrogen storage of Na‐decorated silicon boron (SiB) and C …