Intrapore energy barriers govern ion transport and selectivity of desalination membranes

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,281

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

Vanderbilt, D. (1990) · Physical Review B · doi:10.1103/physrevb.41.7892 · Cited by 23,185

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

Jorgensen, W. L., Maxwell, D. S., & Tirado-Rives, J. (1996) · Journal of the American Chemical Society · doi:10.1021/ja9621760 · Cited by 15,409

Verwendung von Schwingquarzen zur W�gung d�nner Schichten und zur Mikrow�gung

Sauerbrey, G. (1959) · Zeitschrift f�r Physik · doi:10.1007/bf01337937 · Cited by 9,653

Science and technology for water purification in the coming decades

Shannon, M. A., Bohn, P. W., Elimelech, M., Georgiadis, J. G., Mariñas, B. J., & Mayes, A. M. (2008) · Nature · doi:10.1038/nature06599 · Cited by 8,465

The Structure of the Potassium Channel: Molecular Basis of K + Conduction and Selectivity

Doyle, D. A., Cabral, J. M., Pfuetzner, R. A., Kuo, A., Gulbis, J. M., Cohen, S. L., Chait, B. T., & MacKinnon, R. (1998) · Science · doi:10.1126/science.280.5360.69 · Cited by 6,807

Use of quartz vibration for weighing thin films on a microbalance

Sauerbrey, G., & Sauerbrey, F. (1959) · The European Physical Journal A · Cited by 6,791

The Future of Seawater Desalination: Energy, Technology, and the Environment

Elimelech, M., & Phillip, W. A. (2011) · Science · doi:10.1126/science.1200488 · Cited by 6,711

Van der Waals Density Functional for General Geometries

Dion, M., Rydberg, H., Schröder, E., Langreth, D. C., & Lundqvist, B. I. (2004) · Physical Review Letters · doi:10.1103/physrevlett.92.246401 · Cited by 5,622

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

Jorgensen, W. L., & Tirado-Rives, J. (1988) · Journal of the American Chemical Society · doi:10.1021/ja00214a001 · Cited by 4,997

Reverse osmosis desalination: Water sources, technology, and today's challenges

Greenlee, L. F., Lawler, D. F., Freeman, B. D., Marrot, B., & Moulin, P. (2009) · Water Research · doi:10.1016/j.watres.2009.03.010 · Cited by 3,409

Materials for next-generation desalination and water purification membranes

Werber, J. R., Osuji, C. O., & Elimelech, M. (2016) · Nature Reviews Materials · doi:10.1038/natrevmats.2016.18 · Cited by 2,888

Thermodynamics of solvation of ions. Part 5.—Gibbs free energy of hydration at 298.15 K

Marcus, Y. (1991) · J. Chem. Soc., Faraday Trans. · doi:10.1039/ft9918702995 · Cited by 2,211

Electrolysis of low-grade and saline surface water

Tong, W., Forster, M., Dionigi, F., Dresp, S., Sadeghi Erami, R., Strasser, P., Cowan, A. J., & Farràs, P. (2020) · Nature Energy · doi:10.1038/s41560-020-0550-8 · Cited by 1,299

Ion Pairing

Marcus, Y., & Hefter, G. (2006) · Chemical Reviews · doi:10.1021/cr040087x · Cited by 1,134

Principles of Selective Ion Transport in Channels and Pumps

Gouaux, E., & MacKinnon, R. (2005) · Science · doi:10.1126/science.1113666 · Cited by 1,059

Designing Carbon Nanotube Membranes for Efficient Water Desalination

Corry, B. (2008) · The Journal of Physical Chemistry B · doi:10.1021/jp709845u · Cited by 1,017

Towards single-species selectivity of membranes with subnanometre pores

Epsztein, R., DuChanois, R. M., Ritt, C. L., Noy, A., & Elimelech, M. (2020) · Nature Nanotechnology · doi:10.1038/s41565-020-0713-6 · Cited by 767

First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach

Otani, M., & Sugino, O. (2006) · Physical Review B · doi:10.1103/physrevb.73.115407 · Cited by 736

Self-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site model

Kovalenko, A., & Hirata, F. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478883 · Cited by 670

Metal Nanotubule Membranes with Electrochemically Switchable Ion-Transport Selectivity

Nishizawa, M., Menon, V. P., & Martin, C. R. (1995) · Science · doi:10.1126/science.268.5211.700 · Cited by 658

Design principles of ion selective nanostructured membranes for the extraction of lithium ions

Razmjou, A., Asadnia, M., Hosseini, E., Habibnejad Korayem, A., & Chen, V. (2019) · Nature Communications · doi:10.1038/s41467-019-13648-7 · Cited by 616

Lithium metal extraction from seawater

Yang, S., Zhang, F., Ding, H., He, P., & Zhou, H. (2018) · Joule · doi:10.1016/j.joule.2018.07.006 · Cited by 541

Ion selectivity of graphene nanopores

Rollings, R. C., Kuan, A. T., & Golovchenko, J. A. (2016) · Nature Communications · doi:10.1038/ncomms11408 · Cited by 521

Nanofluidics coming of age

Bocquet, L. (2020) · Nature Materials · doi:10.1038/s41563-020-0625-8 · Cited by 444

Diffusion and Membrane Permeability.

Zwolinski, B. J., Eyring, H. B., & Reese, C. E. (1949) · The Journal of Physical Chemistry · doi:10.1021/j150474a012 · Cited by 428

Engineering robust metal–phenolic network membranes for uranium extraction from seawater

Luo, W., Xiao, G., Tian, F., Richardson, J. J., Wang, Y., Zhou, J., Guo, J., Liao, X., & Shi, B. (2019) · Energy & Environmental Science · doi:10.1039/c8ee01438h · Cited by 392

Study on lithium separation from salt lake brines by nanofiltration (NF) and low pressure reverse osmosis (LPRO)

Somrani, A., Hamzaoui, A. H., & Pontie, M. (2013) · Desalination · doi:10.1016/j.desal.2013.03.009 · Cited by 388

Critical Knowledge Gaps in Mass Transport through Single-Digit Nanopores: A Review and Perspective

Faucher, S., Aluru, N., Bazant, M. Z., Blankschtein, D., Brozena, A. H., Cumings, J., Pedro de Souza, J., Elimelech, M., Epsztein, R., Fourkas, J. T., et al. (2019) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b02178 · Cited by 365

Role of Ionic Charge Density in Donnan Exclusion of Monovalent Anions by Nanofiltration

Epsztein, R., Shaulsky, E., Dizge, N., Warsinger, D. M., & Elimelech, M. (2018) · Environmental Science & Technology · doi:10.1021/acs.est.7b06400 · Cited by 358

High Performance Nanofiltration Membrane for Effective Removal of Perfluoroalkyl Substances at High Water Recovery

Boo, C., Wang, Y., Zucker, I., Choo, Y., Osuji, C. O., & Elimelech, M. (2018) · Environmental Science & Technology · doi:10.1021/acs.est.8b01040 · Cited by 357

The Importance of Dehydration in Determining Ion Transport in Narrow Pores

Richards, L. A., Schäfer, A. I., Richards, B. S., & Corry, B. (2012) · Small · doi:10.1002/smll.201102056 · Cited by 342

Water and ion transport through functionalised carbon nanotubes: implications for desalination technology

Corry, B. (2011) · Energy & Environmental Science · doi:10.1039/c0ee00481b · Cited by 334

Dielectric Constant of Water Confined in a Nanocavity

Senapati, S., & Chandra, A. (2001) · The Journal of Physical Chemistry B · doi:10.1021/jp011058i · Cited by 302

Activation behavior for ion permeation in ion-exchange membranes: Role of ion dehydration in selective transport

Epsztein, R., Shaulsky, E., Qin, M., & Elimelech, M. (2019) · Journal of Membrane Science · doi:10.1016/j.memsci.2019.02.009 · Cited by 301

Generation of resting membrane potential

Wright, S. H. (2004) · Advances in Physiology Education · doi:10.1152/advan.00029.2004 · Cited by 300 · cited 1×

Comparison of energy consumption in desalination by capacitive deionization and reverse osmosis

Qin, M., Deshmukh, A., Epsztein, R., Patel, S. K., Owoseni, O. M., Walker, W. S., & Elimelech, M. (2019) · Desalination · doi:10.1016/j.desal.2019.01.003 · Cited by 292

Simulation of flux during electro-membrane extraction based on the Nernst–Planck equation

Gjelstad, A., Rasmussen, K. E., & Pedersen-Bjergaard, S. (2007) · Journal of Chromatography A · doi:10.1016/j.chroma.2007.08.057 · Cited by 244

Investigating the void structure of the polyamide active layers of thin-film composite membranes

Lin, L., Lopez, R., Ramon, G. Z., & Coronell, O. (2016) · Journal of Membrane Science · doi:10.1016/j.memsci.2015.09.020 · Cited by 232

Mining Critical Metals and Elements from Seawater: Opportunities and Challenges

Diallo, M. S., Kotte, M. R., & Cho, M. (2015) · Environmental Science & Technology · doi:10.1021/acs.est.5b00463 · Cited by 217

Relating Silica Scaling in Reverse Osmosis to Membrane Surface Properties

Tong, T., Zhao, S., Boo, C., Hashmi, S. M., & Elimelech, M. (2017) · Environmental Science & Technology · doi:10.1021/acs.est.6b06411 · Cited by 200

Ion selectivity in potassium channels

Noskov, S. Y., & Roux, B. (2006) · Biophysical Chemistry · doi:10.1016/j.bpc.2006.05.033 · Cited by 198

Direct quantification of negatively charged functional groups on membrane surfaces

Tiraferri, A., & Elimelech, M. (2012) · Journal of Membrane Science · doi:10.1016/j.memsci.2011.11.018 · Cited by 192

Hybrid solvation models for bulk, interface, and membrane: Reference interaction site methods coupled with density functional theory

Nishihara, S., & Otani, M. (2017) · Physical Review B · doi:10.1103/physrevb.96.115429 · Cited by 184

Atomistic simulation of water and salt transport in the reverse osmosis membrane FT-30

Kotelyanskii, M. J., Wagner, N. J., & Paulaitis, M. E. (1998) · Journal of Membrane Science · doi:10.1016/s0376-7388(97)00220-2 · Cited by 156

Experimental Energy Barriers to Anions Transporting through Nanofiltration Membranes

Richards, L. A., Richards, B. S., Corry, B., & Schäfer, A. I. (2013) · Environmental Science & Technology · doi:10.1021/es303925r · Cited by 151

Aqueous Aggregation and Surface Deposition Processes of Engineered Superparamagnetic Iron Oxide Nanoparticles for Environmental Applications

Li, W., Liu, D., Wu, J., Kim, C., & Fortner, J. D. (2014) · Environmental Science & Technology · doi:10.1021/es502174p · Cited by 103

Specific ion effects at graphitic interfaces

Zhan, C., Ceron, M. R., Hawks, S. A., Otani, M., Wood, B. C., Pham, T. A., Stadermann, M., & Campbell, P. G. (2019) · Nature Communications · doi:10.1038/s41467-019-12854-7 · Cited by 103

Nanofluidic Transport through Isolated Carbon Nanotube Channels: Advances, Controversies, and Challenges

Guo, S., Meshot, E. R., Kuykendall, T., et al. (2015) · Advanced Materials · doi:10.1002/adma.201500372 · Cited by 98

Energy barriers to anion transport in polyelectrolyte multilayer nanofiltration membranes: Role of intra-pore diffusion

Sigurdardóttir, S. B., DuChanois, R. M., Epsztein, R., Pinelo, M., & Elimelech, M. (2020) · Journal of Membrane Science · doi:10.1016/j.memsci.2020.117921 · Cited by 97

Elucidating the mechanisms underlying the difference between chloride and nitrate rejection in nanofiltration

Epsztein, R., Cheng, W., Shaulsky, E., et al. (2017) · Journal of Membrane Science · doi:10.1016/j.memsci.2017.10.049 · Cited by 96

Permselectivity limits of biomimetic desalination membranes

Werber, J. R., & Elimelech, M. (2018) · Science Advances · doi:10.1126/sciadv.aar8266 · Cited by 96

Direct Observation of Charge Inversion in Divalent Nanofluidic Devices

Li, S. X., Guan, W., Weiner, B., et al. (2015) · Nano Letters · doi:10.1021/acs.nanolett.5b01115 · Cited by 93

A simplified procedure for ion-exchange membrane characterisation

Larchet, C., Dammak, L., Auclair, B., Parchikov, S., & Nikonenko, V. (2004) · New Journal of Chemistry · doi:10.1039/b316725a · Cited by 84

Free Energy for the Permeation of Na+ and Cl− Ions and Their Ion-Pair through a Zwitterionic Dimyristoyl Phosphatidylcholine Lipid Bilayer by Umbrella Integration with Harmonic Fourier Beads

Khavrutskii, I. V., Gorfe, A. A., Lu, B., & McCammon, J. A. (2009) · Journal of the American Chemical Society · doi:10.1021/ja8081704 · Cited by 83

Quantifying barriers to monovalent anion transport in narrow non-polar pores

Richards, L. A., Schäfer, A. I., Richards, B. S., et al. (2012) · Physical Chemistry Chemical Physics · doi:10.1039/c2cp41641g · Cited by 83

Toward Engineering of Solution Microenvironments for the CO 2 Reduction Reaction: Unraveling pH and Voltage Effects from a Combined Density-Functional–Continuum Theory

Weitzner, S. E., Akhade, S. A., Varley, J. B., Wood, B. C., Otani, M., Baker, S. E., & Duoss, E. B. (2020) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.0c00957 · Cited by 80

Tuning the permselectivity of polymeric desalination membranes via control of polymer crystallite size

Lu, X., Feng, X., Yang, Y., Jiang, J., Cheng, W., Liu, C., Gopinadhan, M., Osuji, C. O., Ma, J., & Elimelech, M. (2019) · Nature Communications · doi:10.1038/s41467-019-10132-0 · Cited by 71

Ion partitioning and permeation in charged low-T* membranes

Freger, V. (2020) · Advances in Colloid and Interface Science · doi:10.1016/j.cis.2020.102107 · Cited by 66

On the Origin of the Membrane Potential Arising Across Densely Charged Ion Exchange Membranes: How Well Does the Teorell-Meyer-Sievers Theory Work?

(2016) · doi:10.22079/jmsr.2016.20311 · Cited by 59

Comparison of water and salt transport properties of ion exchange, reverse osmosis, and nanofiltration membranes for desalination and energy applications

Kingsbury, R., Wang, J., & Coronell, O. (2020) · Journal of Membrane Science · doi:10.1016/j.memsci.2020.117998 · Cited by 57

Ion Pairing in Confined Electrolytes

Nicholson, D. G., & Quirke, N. (2003) · Molecular Simulation · doi:10.1080/0892702031000078427 · Cited by 36

Induced Charge Anisotropy: A Hidden Variable Affecting Ion Transport through Membranes

Malmir, H., Epsztein, R., Elimelech, M., et al. (2020) · Matter · doi:10.1016/j.matt.2019.12.022 · Cited by 33

Probing molecular interaction mechanisms of organic fouling on polyamide membrane using a surface forces apparatus: Implication for wastewater treatment

Lu, Q., Huang, J. S., Maan, O., Liu, Y., & Zeng, H. (2017) · The Science of The Total Environment · doi:10.1016/j.scitotenv.2017.12.022 · Cited by 28

The Hodgkin–Huxley Equations

Ermentrout, B., & Terman, D. H. (2010) · Interdisciplinary applied mathematics · doi:10.1007/978-0-387-87708-2_1 · Cited by 22

Near-frictionless ion transport within triazine framework membranes

Zuo, P., Ye, C., Jiao, Z., Luo, J., Fang, J., Schubert, U. S., McKeown, N. B., Liu, T. L., Yang, Z., & Xu, T. (2023) · Nature · doi:10.1038/s41586-023-05888-x · Cited by 359

Direct lithium extraction: A new paradigm for lithium production and resource utilization

Farahbakhsh, J., Arshadi, F., Mofidi, Z., Mohseni-Dargah, M., Kök, C., Assefi, M., Soozanipour, A., Zargar, M., Asadnia, M., Boroumand, Y., et al. (2024) · Desalination · doi:10.1016/j.desal.2023.117249 · Cited by 260

Lithium Concentration from Salt-Lake Brine by Donnan-Enhanced Nanofiltration

Foo, Z. H., Rehman, D., Bouma, A. T., Monsalvo, S., & Lienhard, J. H. (2023) · Environmental Science & Technology · doi:10.1021/acs.est.2c08584 · Cited by 155