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.

Exploring fast water permeation through aquaporin-mimicking membranes

2020 ◽  
Vol 22 (3) ◽  
pp. 1333-1348 ◽  
Author(s):  
Majid Shahbabaei ◽  
Daejoong Kim
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Water Transport ◽  
Multilayer Graphene ◽  
Tubular Structures ◽  
Water Permeation ◽  
Dynamics Simulations

Using molecular dynamics simulations, herein, we illustrate that a bending structure shows different behaviors for fast water transport through aquaporin-mimicking membranes in multilayer graphene and tubular structures.

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.

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.

scholarly journals Electrokinetic flow of an aqueous electrolyte in amorphous silica nanotubes

2018 ◽  
Vol 20 (44) ◽  
pp. 27838-27848 ◽  
Author(s):  
Christopher D. Daub ◽  
Natalie M. Cann ◽  
D. Bratko ◽  
Alenka Luzar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Amorphous Silica ◽  
Aqueous Electrolyte ◽  
Nonequilibrium Molecular Dynamics ◽  
Molecular Models ◽  
Electrokinetic Flow ◽  
Silica Nanotubes ◽  
Dynamics Simulations ◽  
Pressure Driven Flow

We study the pressure-driven flow of aqueous NaCl in amorphous silica nanotubes using nonequilibrium molecular dynamics simulations featuring both polarizable and non-polarizable molecular models.

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