2018
DOI: 10.3390/pr6080124
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Computational Molecular Modeling of Transport Processes in Nanoporous Membranes

Abstract: Abstract:In this report we have discussed the important role of molecular modeling, especially the use of the molecular dynamics method, in investigating transport processes in nanoporous materials such as membranes. With the availability of high performance computers, molecular modeling can now be used to study rather complex systems at a fraction of the cost or time requirements of experimental studies. Molecular modeling techniques have the advantage of being able to access spatial and temporal resolution w… Show more

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Cited by 19 publications
(12 citation statements)
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“…[44] Thesystem set-up is shown in Figure 4a,w hich results in ad riving force perpendicular to the membrane surface. [45] All simulations are carried out under non-equilibrium conditions using the LAMMPS simulation package. [46] Thes ystem volume was kept constant and Nose-Hoover style non-Hamiltonian NVT ensemble was used to maintaint he temperature at 300 K. [47] Time integration allowed us to monitor the time evolutiono ft he position and velocities of all moleculesi nt he system.…”
Section: Angewandte Chemiementioning
confidence: 99%
“…[44] Thesystem set-up is shown in Figure 4a,w hich results in ad riving force perpendicular to the membrane surface. [45] All simulations are carried out under non-equilibrium conditions using the LAMMPS simulation package. [46] Thes ystem volume was kept constant and Nose-Hoover style non-Hamiltonian NVT ensemble was used to maintaint he temperature at 300 K. [47] Time integration allowed us to monitor the time evolutiono ft he position and velocities of all moleculesi nt he system.…”
Section: Angewandte Chemiementioning
confidence: 99%
“…We investigated three working fluids confined within copper walls [5]. This special design also facilitated the equilibration by increasing interfacial surface area, which had been documented in our previous studies [28][29][30][31], and proved effective in investigating solid-fluid interfacial thermal conductivities [2][3][4]. Figure 1 shows a schematic Processes 2020, 8,27 3 of 18 sketch of a system set-up with a size of 130.14 × 65.07 × 28.92 Å in the x, y, z dimensions, respectively, that contains a liquid between solid walls.…”
Section: Solid-liquid Interface System Set-upmentioning
confidence: 98%
“…Lin et al [19] pointed out that typical textile wastewater may contain 6.0 wt% NaCl or 5.6 wt% Na 2 SO 4 . Membrane separations may help achieve the water quality for recycling [6] and allows contaminant removal and water reuse for certain applications [20]. Lin et al [19] designed ultrafiltration (UF)-diafiltration to separate a dye/Na 2 SO 4 aqueous mixture and has achieved 98% desalination efficiency and >97% dye recovery.…”
Section: Introductionmentioning
confidence: 99%