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Molecular Simulations to Elucidate Transport Phenomena in Polymeric Membranes

Journal Article · · Environmental Science and Technology

Not provided.

Research Organization:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0019112
OSTI ID:
1977838
Journal Information:
Environmental Science and Technology, Vol. 56, Issue 6; ISSN 0013-936X
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

References (111)

The global challenge for adequate and safe water journal February 2006
Materials for next-generation desalination and water purification membranes journal April 2016
Designing the Next Generation of Chemical Separation Membranes journal May 2011
The relative insignificance of advanced materials in enhancing the energy efficiency of desalination technologies journal January 2020
Pathways and Challenges for Biomimetic Desalination Membranes with Sub-Nanometer Channels journal September 2020
Water Flow inside Polamide Reverse Osmosis Membranes: A Non-Equilibrium Molecular Dynamics Study journal February 2017
Membrane Technology and Applications book January 2004
Control of the Selectivity of the Aquaporin Water Channel Family by Global Orientational Tuning journal April 2002
Why Are Carbon Nanotubes Fast Transporters of Water? journal February 2008
Water conduction through the hydrophobic channel of a carbon nanotube journal November 2001
Thermodynamic insight into spontaneous hydration and rapid water permeation in aquaporins journal August 2014
Enhanced flow in carbon nanotubes journal November 2005
Molecular Origin of Fast Water Transport in Carbon Nanotube Membranes: Superlubricity versus Curvature Dependent Friction journal October 2010
Osmotic water transport through carbon nanotube membranes journal July 2003
Molecular Simulations of Water Transport Resistance in Polyamide RO Membranes: Interfacial and Interior Contributions journal May 2020
Effect of Hydrogen-Bonding Interaction on the Arrangement and Dynamics of Water Confined in a Polyamide Membrane: A Molecular Dynamics Simulation journal April 2018
MembrFactory: A Force Field and composition Double Independent Universal Tool for Constructing Polyamide Reverse Osmosis Membranes journal June 2019
Molecular dynamics simulation studies of the structure and antifouling performance of a gradient polyamide membrane journal January 2019
Dynamics of water and solute transport in polymeric reverse osmosis membranes via molecular dynamics simulations journal May 2016
Aromatic Polyamide Reverse-Osmosis Membrane: An Atomistic Molecular Dynamics Simulation journal September 2016
Understanding water and ion transport behaviour and permeability through poly(amide) thin film composite membrane journal August 2015
Hydration, porosity and water dynamics in the polyamide layer of reverse osmosis membranes: A molecular dynamics study journal March 2014
Structure and dynamics of water confined in a polyamide reverse-osmosis membrane: A molecular-simulation study journal May 2014
Molecular simulations of polyamide reverse osmosis membranes journal June 2014
Hydration of a polyamide reverse-osmosis membrane journal March 2016
A computational investigation of the properties of a reverse osmosis membrane journal January 2010
Molecular dynamics simulations of the interactions of potential foulant molecules and a reverse osmosis membrane journal January 2012
Molecular Dynamics Study of a Polymeric Reverse Osmosis Membrane journal July 2009
Computer simulations of water flux and salt permeability of the reverse osmosis FT-30 aromatic polyamide membrane journal November 2011
Atomistic simulation of water and salt transport in the reverse osmosis membrane FT-30 journal February 1998
Molecular dynamics simulation study of the mechanisms of water diffusion in a hydrated, amorphous polyamide journal December 1999
Dynamic and weak electric double layers in ultrathin nanopores journal April 2021
Observation and Analysis of Water Transport through Graphene Oxide Interlamination journal January 2017
Revisiting Sampson's theory for hydrodynamic transport in ultrathin nanopores journal October 2020
Molecular methods for assessing the morphology, topology, and performance of polyamide membranes journal February 2022
Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers journal July 2018
Mesoscopic and multiscale modelling in materials journal May 2021
Beyond the Molecular Frontier book March 2003
Multiscale modeling and simulation of polymer nanocomposites journal February 2008
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Designing polymeric membranes with coordination chemistry for high-precision ion separations journal March 2022
Machine learning in chemical reaction space journal October 2020
Proton transfer through the water gossamer journal July 2013
Coarse-Grained Protein Models and Their Applications journal June 2016
Tests of Continuum Theories as Models of Ion Channels. II. Poisson–Nernst–Planck Theory versus Brownian Dynamics journal May 2000
Permeation through an open channel: Poisson-Nernst-Planck theory of a synthetic ionic channel journal January 1997
Comparison of the Nernst–Planck model and the Poisson–Boltzmann model for electroosmotic flows in microchannels journal November 2007
Poisson–Boltzmann–Nernst–Planck model journal May 2011
Anomalously Immobilized Water:  A New Water Phase Induced by Confinement in Nanotubes journal May 2003
Anomalously low dielectric constant of confined water journal June 2018
Anomalous Dielectric Behavior of Water in Ionic Newton Black Films journal June 2004
Strongly Anisotropic Dielectric Relaxation of Water at the Nanoscale journal July 2013
Universal Reduction in Dielectric Response of Confined Fluids journal September 2020
Ions in Solution and their Solvation book June 2015
The size and structure of selected hydrated ions and implications for ion channel selectivity journal January 2015
In Situ Characterization of Dehydration during Ion Transport in Polymeric Nanochannels journal August 2021
Membrane Materials for Selective Ion Separations at the Water–Energy Nexus journal August 2021
Machine learning reveals key ion selectivity mechanisms in polymeric membranes with subnanometer pores journal January 2022
Towards single-species selectivity of membranes with subnanometre pores journal June 2020
Intrapore energy barriers govern ion transport and selectivity of desalination membranes journal November 2020
New techniques for extreme conditions: high temperature reverse osmosis and nanofiltration journal June 1996
Practical aspects of sea water desalination by reverse osmosis journal June 1976
Engineering Li/Na selectivity in 12-Crown-4–functionalized polymer membranes journal September 2021
Membrane Charge Weakly Affects Ion Transport in Reverse Osmosis journal April 2020
Electrodiffusion Kinetics of Ionic Transport in a Simple Membrane Channel journal November 2013
Nanoscale Heterogeneity of Polyamide Membranes Formed by Interfacial Polymerization journal May 2003
Machine learning potentials for extended systems: a perspective journal July 2021
From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5 journal April 2019
Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine Learning conference November 2020
Machine Learning Force Fields: Recent Advances and Remaining Challenges journal July 2021
ReaxFF:  A Reactive Force Field for Hydrocarbons journal October 2001
The ReaxFF reactive force-field: development, applications and future directions journal March 2016
A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons journal January 2002
INDEEDopt: a deep learning-based ReaxFF parameterization framework journal May 2021
A Review of Enhanced Sampling Approaches for Accelerated Molecular Dynamics book January 2016
Simulations of the Biodegradation of Citrate-Based Polymers for Artificial Scaffolds Using Accelerated Reactive Molecular Dynamics journal June 2020
Enhanced sampling of chemical and biochemical reactions with metadynamics journal June 2014
Adaptively Accelerating Reactive Molecular Dynamics Using Boxed Molecular Dynamics in Energy Space journal July 2018
Accurate and scalable graph neural network force field and molecular dynamics with direct force architecture journal May 2021
Molybdenum disulfide and water interaction parameters journal September 2017
Diffusion constant of the TIP5P model of liquid water journal January 2001
Insights on the Role of Many-Body Polarization Effects in the Wetting of Graphitic Surfaces by Water journal December 2017
Selective Fluoride Transport in Subnanometer TiO 2 Pores journal October 2021
General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer journal January 2021
Ionization behavior of nanoporous polyamide membranes journal November 2020
Molecular simulations of polyamide membrane materials used in desalination and water reuse applications: Recent developments and future prospects journal February 2017
New parametrization method for salt permeability of reverse osmosis desalination membranes journal May 2022
On the structure and rejection of ions by a polyamide membrane in pressure-driven molecular dynamics simulations journal July 2015
Molecular Insights into the Composition–Structure–Property Relationships of Polyamide Thin Films for Reverse Osmosis Desalination journal May 2019
Effects of fixed charge group physicochemistry on anion exchange membrane permselectivity and ion transport journal January 2020
Increasing salt size selectivity in low water content polymers via polymer backbone dynamics journal April 2018
Architecturally Complex Polymers with Controlled Heterogeneity journal August 2011
Challenges and opportunities of polymer design with machine learning and high throughput experimentation journal May 2019
Machine learning for materials design and discovery journal February 2021
Emerging opportunities for nanotechnology to enhance water security journal August 2018
Hindered transport of large molecules in liquid-filled pores journal September 1987
The Donnan Membrane Equilibrium journal July 1943
Dielectric exclusion of ions from membranes journal March 2000
Volumen und Hydratationswärme der Ionen journal February 1920
Ion permeation in K+ channels occurs by direct Coulomb knock-on journal October 2014
The solution-diffusion model: a review journal November 1995
Reformulation of the solution-diffusion theory of reverse osmosis journal October 2004
Insights into the Water Transport Mechanism in Polymeric Membranes from Neutron Scattering journal February 2020
On the presence of solute-solvent transport coupling in reverse osmosis journal October 2020
True driving force and characteristics of water transport in osmotic membranes journal December 2021
Salt and Water Transport in Reverse Osmosis Membranes: Beyond the Solution-Diffusion Model journal December 2021
Tutorial review of reverse osmosis and electrodialysis journal April 2022
Theory of Ion and Water Transport in Reverse-Osmosis Membranes journal February 2018
Hydrodynamic boundary conditions, correlation functions, and Kubo relations for confined fluids journal April 1994
Time-Correlation Functions and Transport Coefficients in Statistical Mechanics journal October 1965
Nanofluidic Transport Theory with Enhancement Factors Approaching One journal December 2019