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 …
where they account for 40− 70% of both capital and operating costs. 1 Organic syntheses in …
Non-equilibrium modeling of concentration-driven processes with constant chemical potential molecular dynamics simulations
Conspectus Concentration-driven processes in solution, ie, phenomena that are sustained
by persistent concentration gradients, such as crystallization and surface adsorption, are …
by persistent concentration gradients, such as crystallization and surface adsorption, are …
Molecular dynamics study on water desalination through functionalized nanoporous graphene
Molecular dynamics simulations were employed to investigate water desalination through
functionalized nanoporous graphene membranes. Six graphene membranes were …
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
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 …
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 …
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 …
code, optimized for massively parallel execution on supercomputing architectures and …
Optimizing water transport through graphene-based membranes: insights from nonequilibrium molecular dynamics
Recent experimental results suggest that stacked layers of graphene oxide exhibit strong
selective permeability to water. To construe this observation, the transport mechanism of …
selective permeability to water. To construe this observation, the transport mechanism of …
Slip length of methane flow under shale reservoir conditions: Effect of pore size and pressure
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 …
Darcy's law) are no longer applicable in shale gas recovery due to strong surface adsorption …
Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation
In this study, we introduce a new non-equilibrium molecular dynamics simulation method to
perform simulations of concentration driven membrane permeation processes. The …
perform simulations of concentration driven membrane permeation processes. The …
Structure and gas transport at the polymer–zeolite interface: insights from molecular dynamics simulations
We investigate the structure of polyimide (PI) at the surface of a silicalite zeolite (MFI), as part
of a model hybrid organic–inorganic mixed matrix membrane system, through equilibrium …
of a model hybrid organic–inorganic mixed matrix membrane system, through equilibrium …