PRESSURE DRIVEN WATER TRANSPORT THROUGH GRAPHENE NANOCHANNEL USING MOLECULAR DYNAMICS SIMULATIONS

2018 ◽  
Author(s):  
Subhendu Rana ◽  
Kishore Kumar Kammara ◽  
Sai Abhishek Peddakotla ◽  
Rakesh Kumar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Transport ◽  
Dynamics Simulations ◽  
Pressure Driven

Molecular dynamic simulations of pressure-driven water transport through polyamide nanofiltration membranes at different membrane densities

RSC Advances ◽  
2016 ◽  
Vol 6 (68) ◽  
pp. 63586-63596 ◽  
Author(s):  
Luying Wang ◽  
Randall S. Dumont ◽  
James M. Dickson
Keyword(s):  
Molecular Dynamics ◽  
Porous Structure ◽  
Molecular Dynamic ◽  
Water Transport ◽  
Aromatic Polyamide ◽  
Molecular Dynamic Simulations ◽  
Nanofiltration Membranes ◽  
Dynamic Simulations ◽  
Dynamics Simulations ◽  
Pressure Driven

The amorphous aromatic polyamide membranes with different membrane densities were modeled to study the porous structure of free-volume pores and the pressure-driven water transport by using molecular dynamics simulations.

Nanoscopic insights of saline water in carbon nanotube appended filters using molecular dynamics simulations

2019 ◽  
Vol 21 (16) ◽  
pp. 8529-8542 ◽  
Author(s):  
Pooja Sahu ◽  
Sk. Musharaf Ali ◽  
K. T. Shenoy ◽  
S. Mohan
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulations ◽  
Water Transport ◽  
Saline Water ◽  
High Salt ◽  
Salt Rejection ◽  
Dynamics Simulations ◽  
Very High

Nanotube appended membranes are shown to be very promising due to their ultrafast water transport and very high salt rejection ability.

Breakdown of continuum model for water transport and desalination through ultrathin graphene nanopores: insights from molecular dynamics simulations

2019 ◽  
Vol 21 (38) ◽  
pp. 21389-21406 ◽  
Author(s):  
Pooja Sahu ◽  
Sk. Musharaf Ali
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Transport ◽  
Continuum Model ◽  
Water Desalination ◽  
Multilayer Graphene ◽  
Salty Water ◽  
Graphene Membrane ◽  
Dynamics Simulations ◽  
Pressure Driven Flow

In the quest for identifying a graphene membrane for efficient water desalination, molecular dynamics simulations were performed for the pressure-driven flow of salty water across a multilayer graphene membrane.

Multiscale Simulations of Polymer Flow Between Two Parallel Plates

2021 ◽  
Vol 143 (4) ◽  
Author(s):  
Hong-Ji Yan ◽  
Zhen-Hua Wan ◽  
Feng-Hua Qin ◽  
De-Jun Sun
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chain Length ◽  
Multiscale Method ◽  
Time Averaging ◽  
Parallel Plates ◽  
Large Spatial Scale ◽  
Dynamics Simulations ◽  
Pressure Driven Flow ◽  
Pressure Driven

Abstract A modified multiscale method without constitutive equation is proposed to investigate the microscopic information and macroscopic flow properties of polymeric fluid with the memory effect between parallel plates. In this method, the domain is entirely described by macromodel with isolated molecular dynamics simulations applied to calculate the necessary local stresses. The present method is first verified by the creep-recovery motion and pressure-driven flow, and all results are in excellent agreement with the available numerical solutions in literature. Then, the method is extended to simulate two typical problems of relatively large spatial scale in general beyond the capability of molecular dynamics simulations. In the planar Couette flow, the relationship between macroscopic properties and the time evolution of local molecular information is investigated in detail without long time averaging. All results that are consistent with nonequilibrium molecular dynamics and literature qualitatively or quantitatively demonstrate the validity of present multiscale method in simulating transient viscoelastic flows and the capacity to obtain the polymer information. In the pressure-driven flow, a general monotonically decreasing relationship between the maximum or average velocities and the polymer concentrations has been found regardless of the polymer chain length. Particularly, the reference concentration that satisfies a power law with chain length is closely related to the overlap concentration, and the reference velocity is exactly the relevant velocity of Newtonian fluid with corresponding zero shear rate viscosity.

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