Dynamics of water and solute transport in polymeric reverse osmosis membranes via molecular dynamics simulations
TLDR
In this paper, the authors studied the transport characteristics of water and six different solutes, methanol, ethanol, 2-propanol, urea, Na+, and Cl-, using non-equilibrium molecular dynamics simulations.About:
This article is published in Journal of Membrane Science.The article was published on 2016-05-15 and is currently open access. It has received 125 citations till now. The article focuses on the topics: Semipermeable membrane & Water transport.read more
Citations
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Antifouling, fouling release and antimicrobial materials for surface modification of reverse osmosis and nanofiltration membranes
TL;DR: This review summarizes the properties and applications of organic and inorganic materials, antifouling mechanisms, and surface modification of pre-formed membranes.
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A review of emerging trends in membrane science and technology for sustainable water treatment
Ahmed Yusuf,Ahmed Sodiq,Adewale Giwa,Joyner Eke,Oluwadamilola Pikuda,Giorgio De Luca,Javier Luque Di Salvo,Sudip Chakraborty +7 more
TL;DR: A critical and comprehensive review of emerging trends in sustainable membrane-based desalination and wastewater treatment is presented in this article, which includes reuse of membranes, reuse of waste brine or sludge, energy harvesting from wastes, and waste reduction by membrane antifouling approaches.
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Differentiating Solutes with Precise Nanofiltration for Next Generation Environmental Separations: A Review.
TL;DR: Selective removal or enrichment of targeted solutes including micropollutants, valuable elements, and mineral scalants from complex aqueous matrices is both challenging and pivotal to the success o...
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Molecular simulations of polyamide membrane materials used in desalination and water reuse applications: Recent developments and future prospects
TL;DR: In this article, it was shown that polyamide (PA) layers of modern reverse osmosis (RO) membranes consist of an inhomogeneous tangled polymer network pervaded by tortuous water-filled transmembrane tunnels and nanopores whose shapes fluctuate at ambient temperatures over femtosecond to picosecond time scales.
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Polyamide desalination membranes: Formation, structure, and properties
Viatcheslav Freger,Guy Z. Ramon +1 more
TL;DR: A review of the current state of understanding of polyamide thin films, and, in particular, fully and semi-aromatic "winner" chemistries used for membrane separation, based on recent advances in the nanoscale characterization and theoretical investigations of their formation, chemistry, structure, morphology and barrier characteristics down to the molecular scale is presented in this article.
References
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VMD: Visual molecular dynamics
TL;DR: VMD is a molecular graphics program designed for the display and analysis of molecular assemblies, in particular biopolymers such as proteins and nucleic acids, which can simultaneously display any number of structures using a wide variety of rendering styles and coloring methods.
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Comparison of simple potential functions for simulating liquid water
TL;DR: In this article, the authors compared the Bernal Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P potential functions for liquid water in the NPT ensemble at 25°C and 1 atm.
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Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
TL;DR: An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms.
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Scalable molecular dynamics with NAMD
James C. Phillips,Rosemary Braun,Wei Wang,James C. Gumbart,Emad Tajkhorshid,Elizabeth Villa,Christophe Chipot,Robert D. Skeel,Laxmikant V. Kale,Klaus Schulten +9 more
TL;DR: NAMD as discussed by the authors is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems that scales to hundreds of processors on high-end parallel platforms, as well as tens of processors in low-cost commodity clusters, and also runs on individual desktop and laptop computers.
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Development and testing of a general amber force field.
TL;DR: A general Amber force field for organic molecules is described, designed to be compatible with existing Amber force fields for proteins and nucleic acids, and has parameters for most organic and pharmaceutical molecules that are composed of H, C, N, O, S, P, and halogens.