Grand canonical Monte Carlo and molecular dynamics investigation of hydrogen solubility and diffusivity in nonmetallic polyvinyl chloride, polyethylene and …

D Zheng, J Li, B Yu, Y Yang, Z Huang, Y Zhang, C Liu - Fuel, 2024 - Elsevier
To choose appropriate nonmetallic pipe materials for reducing hydrogen permeation, the
hydrogen permeability in polyvinyl chloride, polyethylene, and polyvinylidene fluoride are …

Understanding the performance of RHO type zeolite membrane for CH4/N2 separation based on molecular dynamics and deep neural network methods

F Ghasemi, M Alizadeh, J Azamat… - Journal of Molecular …, 2024 - Elsevier
This study shows a molecular dynamics (MD) simulation study on the performance of the
RHO zeolite membrane for separating nitrogen from methane/nitrogen gas mixtures. The …

Hydrogen evolution reaction in an alkaline environment through nanoscale Ni, Pt, NiO, Fe/Ni and Pt/Ni surfaces: Reactive molecular dynamics simulation

ST Oyinbo, TC Jen - Materials Chemistry and Physics, 2021 - Elsevier
The use of electrolysis is an important method for generating industrial hydrogen by water
splitting into hydrogen and oxygen. This research outlines how kinetic parameters and the …

Theoretical investigation of supramolecular organic framework membranes for hydrogen purification

H Zhang, D Yang, M Guan, J Xu, Q Li, M Cai… - International Journal of …, 2024 - Elsevier
Given that SOF materials have both inorganic and organic properties and are easy to
prepare and structurally designable, this paper carries out the microbehavioral analysis and …

Study of supramolecular organic frameworks for purification of hydrogen through molecular dynamics simulations

H Zhang, D Yang, M Guan, Q Li, J Xu, M Cai… - Separation and …, 2024 - Elsevier
The efficiency of proton exchange membrane fuel cells (PEMFCs) is heavily dependent on
hydrogen purity. The production of hydrogen using methanol releases gases such as CO 2 …

Reactive molecular dynamics simulations of nickel-based heterometallic catalysts for hydrogen evolution in an alkaline KOH solution

ST Oyinbo, TC Jen - Computational Materials Science, 2022 - Elsevier
In recent years, significant attention has been paid to the possible use of hydrogen (H 2) as
a renewable energy source. The formation of H 2, in particular, is appealing by Ni-based …

Modeling for Multi-component Gas Permeation with Orthogonal Collocation and Arc-Length Continuation

H Binous, U Zahid, A Bellagi - Chemistry Africa, 2024 - Springer
Many chemical engineering programs teach gas permeation because of its important
applications in the oil and gas industry. In fact, it is considered a good replacement for …

Kinetics of Hydrogen Penetration into Palladium in Stationary Mode.

EP Feldman, OM Liubymenko - Metallophysics & Advanced …, 2024 - search.ebscohost.com
It is proposed to use the idea of the rate of hydrogen crossing the metal boundary for the
calculation of the hydrogen permeability of palladiumcontaining membranes. The …

An Atomic-Scale Investigation of the Temperature Influence on the Reactivity of Alkaline Water Electrolysis on an Optimized Nickel-Iron Catalyst Surface for the …

ST Oyinbo, TC Jen, PE Imoisili… - ASME …, 2021 - asmedigitalcollection.asme.org
The temperature influence on the reactivity of alkaline potassium hydroxide (KOH) solution
on a heterometallic NiFe surface was investigated with the aid of ReaxFF potential is …