Molecular separation with organic solvent nanofiltration: a critical review

P Marchetti, MF Jimenez Solomon, G Szekely… - Chemical …, 2014 - ACS Publications
Separation processes play a remarkable role in the chemical and pharmaceutical industries,
where they account for 40− 70% of both capital and operating costs. 1 Organic syntheses in …

Mind the Gap: The Role of Mass Transfer in Shaped Nanoporous Adsorbents for Carbon Dioxide Capture

MFK Verstreken, N Chanut, Y Magnin… - Journal of the …, 2024 - ACS Publications
Adsorptive separations by nanoporous materials are major industrial processes. The
industrial importance of solid adsorbents is only expected to grow due to the increased focus …

Molecular dynamics study on water desalination through functionalized nanoporous graphene

Y Wang, Z He, KM Gupta, Q Shi, R Lu - Carbon, 2017 - Elsevier
Molecular dynamics simulations were employed to investigate water desalination through
functionalized nanoporous graphene membranes. Six graphene membranes were …

Abnormal CO2 and H2O Diffusion in CALF-20(Zn) Metal–Organic Framework: Fundamental Understanding of CO2 Capture

Y Magnin, E Dirand, G Maurin… - ACS Applied Nano …, 2023 - ACS Publications
Carbon mitigation is one challenging issue that the world is facing. To tackle the deleterious
impacts of CO2, processes emerged, including chemisorption from amine-based solvents …

Transport of multicomponent hydrocarbon mixtures in shale organic matter by molecular simulations

J Collell, G Galliero, R Vermorel… - The Journal of …, 2015 - ACS Publications
During the past decade, gas recovered from shale reservoirs has jumped from 2 to 40% of
natural gas production in the United States. However, in response to the drop of gas prices …

ls1 mardyn: The Massively Parallel Molecular Dynamics Code for Large Systems

C Niethammer, S Becker, M Bernreuther… - Journal of chemical …, 2014 - ACS Publications
The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable
code, optimized for massively parallel execution on supercomputing architectures and …

Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement

HM Polat, FM Coelho, TJH Vlugt… - Journal of Chemical & …, 2024 - ACS Publications
An in-depth review of the available experimental and molecular simulation studies of CO2
diffusion in H2O, which is a central property in important industrial and environmental …

Slip length of methane flow under shale reservoir conditions: Effect of pore size and pressure

Y Nan, W Li, Z ** - Fuel, 2020 - Elsevier
The conventional hydrodynamic equations (Navier-Stokes, Hagen-Poiseuille equations and
Darcy's law) are no longer applicable in shale gas recovery due to strong surface adsorption …

Optimizing water transport through graphene-based membranes: insights from nonequilibrium molecular dynamics

J Muscatello, F Jaeger, OK Matar… - ACS applied materials & …, 2016 - ACS Publications
Recent experimental results suggest that stacked layers of graphene oxide exhibit strong
selective permeability to water. To construe this observation, the transport mechanism of …

Non-equilibrium modeling of concentration-driven processes with constant chemical potential molecular dynamics simulations

T Karmakar, AR Finney, M Salvalaglio… - Accounts of Chemical …, 2023 - ACS Publications
Conspectus Concentration-driven processes in solution, ie, phenomena that are sustained
by persistent concentration gradients, such as crystallization and surface adsorption, are …