Selectivity enhancement by the presence of HOF+ CNT composite membranes investigated by non-equilibrium molecular dynamics

J Xu, D Yang, H Zhang, M Guan, Q Li, M Cai… - Separation and …, 2024 - Elsevier
Hydrogen purification through membrane separation offers convenience and suitability for
on-site operation, especially in automotive fuel cells that utilize reformed methanol as a …

Mechanistic insights into porous graphene membranes for helium separation and hydrogen purification

S Wei, S Zhou, Z Wu, M Wang, Z Wang, W Guo… - Applied Surface …, 2018 - Elsevier
Porous graphene (PG) and nitrogen-substituted PG monolayers of 3N-PG and 6N-PG were
designed as effective membranes for the separation of He and H 2 over Ne, Ar, N 2, CO, and …

Reduced graphene oxide-MnO2 nanocomposite for CO2 capture from flue gases at elevated temperatures

MO Aquatar, U Bhatia, SS Rayalu… - Science of The Total …, 2022 - Elsevier
The newly prepared reduced graphene oxide-MnO 2 (rGO-MnO 2) nanocomposite has
exhibited highly selective CO 2 adsorption from gaseous mixtures at elevated temperatures …

Carbon phosphides: promising electric field controllable nanoporous materials for CO 2 capture and separation

S Zhou, M Wang, J Wang, H Xin, S Liu… - Journal of Materials …, 2020 - pubs.rsc.org
Materials for high-efficiency CO2 capture and separation are the prerequisites for the CO2
capture and storage strategy that aims to alleviate excessive CO2 emission in the …

Two-phase molecular dynamics model to simulate the migration of additives from polypropylene material to food

ZW Wang, B Li, QB Lin, CY Hu - International Journal of Heat and Mass …, 2018 - Elsevier
Migration of chemical additives from polypropylene material to food simulants (50% ethanol
solution and isooctane) at the temperature of 293, 313 and 343 K are investigated by using …

Trapping Molecules in a Covalent Graphene–Nanotube Hybrid

Z Wang - The Journal of Physical Chemistry B, 2023 - ACS Publications
This study employs molecular dynamics simulations to examine the physisorption behavior
of hydrocarbon molecules on a covalent graphene–nanotube hybrid nanostructure. The …

Seawater desalination using pillared graphene as a novel nano-membrane in reverse osmosis process: nonequilibrium MD simulation study

SJ Mahdizadeh, EK Goharshadi… - Physical Chemistry …, 2018 - pubs.rsc.org
Herein, the applicability and efficiency of two types of pillared graphene nanostructures,
namely,(6, 6)@ G and (7, 7)@ G, were investigated as membranes in reverse osmosis …

Exploring separation mechanism of graphene slit-pore for N2/CH4 in coalbed methane via DFT and MD simulations approaches

S Wei, S Yang, X Zhang, S Tang, D Shen, W Xue… - Diamond and Related …, 2023 - Elsevier
A combination of molecular dynamic (MD) simulation and first-principles calculations (DFT)
is utilized to explore the separation performance of N 2/CH 4 in different graphene slit-pore …

Tuning singlet fission in amphipathic tetracene nanoparticles by controlling the molecular packing with side-group engineering

Z Tang, S Zhou, H Liu, X Wang, S Liu, L Shen… - Materials Chemistry …, 2020 - pubs.rsc.org
Three tetracene derivatives with one (DPhTc-COOH), two (DPhTc-(COOH) 2) or no (DPhTc)
carboxylic groups are synthesized and prepared into colloidal nanoparticles in aqueous …

[HTML][HTML] Super carbonaceous graphene-based structure as a gas separation membrane: a non-equilibrium molecular dynamics investigation

S Muraru, M Ionita - Composites Part B: Engineering, 2020 - Elsevier
Developing clean energy technologies has become a very important topic for research
communities worldwide. An alternative to fossil fuels, hydrogen-based fuels display their …