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Inverse Design of Pore Wall Chemistry To Control Solute Transport and Selectivity

Journal Article · · ACS Central Science
 [1];  [2];  [1]
  1. Department of Chemical Engineering, University of California, Santa Barbara, California93106, United States
  2. Department of Civil, Architectural and Environmental Engineering, University of Texas at Austin, Austin, Texas78712, United States
Not Available
Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for Materials for Water and Energy Systems (M-WET); Univ. of California, Santa Barbara, CA (United States); University of California, Santa Barbara, CA (United States)
Sponsoring Organization:
National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0019272
OSTI ID:
1900539
Alternate ID(s):
OSTI ID: 2406049
OSTI ID: 1907076
Journal Information:
ACS Central Science, Journal Name: ACS Central Science Journal Issue: 12 Vol. 8; ISSN 2374-7943
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (65)

Aquaporin Water Channels (Nobel Lecture) journal August 2004
Surface Modification of Water Purification Membranes journal March 2017
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models journal October 1992
Biomolecule‐Functionalized Solid‐State Ion Nanochannels/Nanopores: Features and Techniques journal February 2019
Conduction and selectivity in potassium channels journal February 1983
Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations journal October 1983
Selectivity enhancement via photooxidative surface modification of polyimide air separation membranes journal September 1994
Water scarcity: Fact or fiction? journal February 2006
Computer-aided molecular design: An introduction and review of tools, applications, and solution techniques journal December 2016
Boron removal from saline water: A comprehensive review journal June 2011
Current trends and future prospects in the design of seawater reverse osmosis desalination technology journal January 2012
Exploiting interior surface functionalization in reverse osmosis desalination membranes to mitigate permeability–selectivity trade-off: Molecular simulations of nanotube-based membranes journal October 2020
Antifouling membrane surface construction: Chemistry plays a critical role journal April 2018
A review of the water-energy nexus journal November 2016
The state of desalination and brine production: A global outlook journal March 2019
Confined Water: Structure, Dynamics, and Thermodynamics journal August 2017
Tailoring Polyamide Rejection Layer with Aqueous Carbonate Chemistry for Enhanced Membrane Separation: Mechanistic Insights, Chemistry-Structure-Property Relationship, and Environmental Implications journal July 2019
Does Hydrophilic Polydopamine Coating Enhance Membrane Rejection of Hydrophobic Endocrine-Disrupting Compounds? journal August 2016
Inverse Design of Self-Assembling Diamond Photonic Lattices from Anisotropic Colloidal Clusters journal March 2021
Surface, Density, and Temperature Effects on the Water Diffusion and Structure Inside Narrow Nanotubes journal March 2018
Modifying Water Flow, Ion Selectivity, and Salt Rejection in Carbon Nanotubes via Surface Adsorption journal January 2020
Fundamental Insights on Hydration Environment of Boric Acid and Its Role in Separation from Saline Water journal December 2019
Designing Sequence-Specific Copolymer Compatibilizers Using a Molecular-Dynamics-Simulation-Based Genetic Algorithm journal January 2017
Membranes with Functionalized Nanopores for Aromaticity-Based Separation of Small Molecules journal March 2019
Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization journal March 2020
Enabling Water Reuse by Treatment of Reverse Osmosis Concentrate: The Promise of Constructed Wetlands journal July 2021
Environmental Applications of Engineered Materials with Nanoconfinement journal March 2021
Oil and Gas Produced Water Reuse: Opportunities, Treatment Needs, and Challenges journal December 2021
Designing Solute-Tailored Selectivity in Membranes: Perspectives for Water Reuse and Resource Recovery journal November 2020
Self-Assembled Monolayers of Thiolates on Metals as a Form of Nanotechnology journal April 2005
A New Planning and Design Paradigm to Achieve Sustainable Resource Recovery from Wastewater journal July 2009
A Controllable Molecular Sieve for Na + and K + Ions journal February 2010
Hydration Behavior under Confinement by Nanoscale Surfaces with Patterned Hydrophobicity and Hydrophilicity journal December 2006
Hydrophobic Interactions and Dewetting between Plates with Hydrophobic and Hydrophilic Domains journal March 2009
pH-Tunable Ion Selectivity in Carbon Nanotube Pores journal September 2010
Mass Transport through Carbon Nanotube Membranes in Three Different Regimes: Ionic Diffusion and Gas and Liquid Flow journal April 2011
Water conduction through the hydrophobic channel of a carbon nanotube journal November 2001
Materials for next-generation desalination and water purification membranes journal April 2016
Water properties under nano-scale confinement journal June 2019
Coarse-grained modeling of the interface between water and heterogeneous surfaces journal January 2009
Data-driven discovery of cardiolipin-selective small molecules by computational active learning journal January 2022
Mapping hydrophobicity at the nanoscale: Applications to heterogeneous surfaces and proteins journal January 2010
Water and ion transport through functionalised carbon nanotubes: implications for desalination technology journal January 2011
A trapped water network in nanoporous material: the role of interfaces journal January 2011
Simulated water adsorption in chemically heterogeneous carbon nanotubes journal February 2006
Statistically optimal analysis of samples from multiple equilibrium states journal September 2008
Replica exchange and expanded ensemble simulations as Gibbs sampling: Simple improvements for enhanced mixing journal November 2011
Comparison of simple potential functions for simulating liquid water journal July 1983
Water transport through functionalized nanotubes with tunable hydrophobicity journal November 2014
Effect of the hydroaffinity and topology of pore walls on the structure and dynamics of confined water journal January 2015
Inverse methods for design of soft materials journal April 2020
Osmotic water transport through carbon nanotube membranes journal July 2003
Hydrophobicity of proteins and nanostructured solutes is governed by topographical and chemical context journal November 2017
Computational discovery of chemically patterned surfaces that effect unique hydration water dynamics journal July 2018
Affinity of small-molecule solutes to hydrophobic, hydrophilic, and chemically patterned interfaces in aqueous solution journal December 2020
Adsorption of binary CO2/CH4mixtures using carbon nanotubes: Effects of confinement and surface functionalization journal February 2016
Giant Acceleration of Free Diffusion by Use of Tilted Periodic Potentials journal June 2001
Evolution of Block Copolymer Lithography to Highly Ordered Square Arrays journal October 2008
Maximizing the right stuff: The trade-off between membrane permeability and selectivity journal June 2017
Enhanced water permeability and tunable ion selectivity in subnanometer carbon nanotube porins journal August 2017
Water Treatment: Are Membranes the Panacea? journal June 2020
Water in Nonpolar Confinement: From Nanotubes to Proteins and Beyond journal May 2008
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics journal July 2017
Produced water volumes and management practices in the United States. report September 2009
Spatiotemporal Analysis of Produced Water Demand for Fit-For-Purpose Reuse—A Permian Basin, New Mexico Case Study journal May 2022