Machine Learning Assisted Screening of Two-Dimensional Materials for Water Desalination

Priya, Pikee; Nguyen, Thanh C.; Saxena, Anshul; Aluru, Narayana R.

doi:10.1021/acsnano.1c05345

Machine Learning Assisted Screening of Two-Dimensional Materials for Water Desalination

Journal Article · 19 January 2022 · ACS Nano

DOI:https://doi.org/10.1021/acsnano.1c05345· OSTI ID:1978375

^[1]; Nguyen, Thanh C. ^[2]; Saxena, Anshul ^[3]; Aluru, Narayana R. ^[4]

Department of Mechanical Science and Engineering, University of Illinois at Urbana−Champaign, Urbana, Illinois 61801, United States; OSTI
Department of Mechanical Science and Engineering, University of Illinois at Urbana−Champaign, Urbana, Illinois 61801, United States; Oden Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712, United States
Walker Department of Mechanical Engineering, University of Texas at Austin, Austin, Texas 78712, United States
Walker Department of Mechanical Engineering, University of Texas at Austin, Austin, Texas 78712, United States; Oden Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712, United States

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:: 1978375

Journal Information:: ACS Nano, Journal Name: ACS Nano Journal Issue: 2 Vol. 16; ISSN 1936-0851

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (44)

Random Forests Breiman, Leo Machine Learning, Vol. 45, Issue 1, p. 5-32 https://doi.org/10.1023/A:1010933404324	journal	January 2001
Impact of Surface Ionization on Water Transport and Salt Leakage through Graphene Oxide Membranes Fang, Chao; Yu, Zhou; Qiao, Rui The Journal of Physical Chemistry C, Vol. 121, Issue 24 https://doi.org/10.1021/acs.jpcc.7b04283	journal	June 2017
Water desalination with a single-layer MoS2 nanopore Heiranian, Mohammad; Farimani, Amir Barati; Aluru, Narayana R. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9616	journal	October 2015
Two-dimensional (2D) nanoporous membranes with sub-nanopores in reverse osmosis desalination: Latest developments and future directions Xu, Guo-Rong; Xu, Jian-Mei; Su, Hui-Chao Desalination, Vol. 451 https://doi.org/10.1016/j.desal.2017.09.024	journal	February 2019
The Future of Seawater Desalination: Energy, Technology, and the Environment Elimelech, M.; Phillip, W. A. Science, Vol. 333, Issue 6043 https://doi.org/10.1126/science.1200488	journal	August 2011
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
Reverse osmosis desalination: Water sources, technology, and today's challenges Greenlee, Lauren F.; Lawler, Desmond F.; Freeman, Benny D. Water Research, Vol. 43, Issue 9 https://doi.org/10.1016/j.watres.2009.03.010	journal	May 2009
Room-Temperature Magnetic Order in Air-Stable Ultrathin Iron Oxide Yuan, Jiangtan; Balk, Andrew; Guo, Hua Nano Letters, Vol. 19, Issue 6 https://doi.org/10.1021/acs.nanolett.9b00905	journal	May 2019
Concentration Polar zation in Reverse Osmosis Desalination with Variable Flux and Incomplete Salt Rejection Brian, P. L. T. Industrial & Engineering Chemistry Fundamentals, Vol. 4, Issue 4 https://doi.org/10.1021/i160016a014	journal	November 1965
Salt‐Assisted Synthesis of 2D Materials Huang, Liang; Hu, Zhimi; Jin, Hongrun Advanced Functional Materials, Vol. 30, Issue 19 https://doi.org/10.1002/adfm.201908486	journal	March 2020
Regression Shrinkage and Selection Via the Lasso Tibshirani, Robert Journal of the Royal Statistical Society: Series B (Methodological), Vol. 58, Issue 1 https://doi.org/10.1111/j.2517-6161.1996.tb02080.x	journal	January 1996
Facile fabrication strategy of highly dense gadolinium-doped ceria/yttria-stabilized zirconia bilayer electrolyte via cold isostatic pressing for low temperature solid oxide fuel cells Kim, Chanho; Kim, Sungmin; Jang, Inyoung Journal of Power Sources, Vol. 415 https://doi.org/10.1016/j.jpowsour.2019.01.057	journal	March 2019
Why Are Carbon Nanotubes Fast Transporters of Water? Joseph, Sony; Aluru, N. R. Nano Letters, Vol. 8, Issue 2 https://doi.org/10.1021/nl072385q	journal	February 2008
Relating Selectivity and Separation Performance of Lamellar Two-Dimensional Molybdenum Disulfide (MoS ₂ ) Membranes to Nanosheet Stacking Behavior Lu, Xinglin; Gabinet, Uri R.; Ritt, Cody L. Environmental Science & Technology, Vol. 54, Issue 15 https://doi.org/10.1021/acs.est.0c02364	journal	June 2020
Thin film composite membrane — Recent development and future potential Ismail, A. F.; Padaki, M.; Hilal, N. Desalination, Vol. 356 https://doi.org/10.1016/j.desal.2014.10.042	journal	January 2015
XGBoost: A Scalable Tree Boosting System Chen, Tianqi; Guestrin, Carlos Proceedings of the 22nd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining - KDD '16 https://doi.org/10.1145/2939672.2939785	conference	January 2016
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes Ryckaert, Jean-Paul; Ciccotti, Giovanni; Berendsen, Herman J. C. Journal of Computational Physics, Vol. 23, Issue 3 https://doi.org/10.1016/0021-9991(77)90098-5	journal	March 1977
A molecular dynamics study on water desalination using single-layer MoSe2 nanopore Shen, Jia-Wei; Li, Jiachen; Liu, Fei Journal of Membrane Science, Vol. 595 https://doi.org/10.1016/j.memsci.2019.117611	journal	February 2020
Revisiting Sampson's theory for hydrodynamic transport in ultrathin nanopores Heiranian, Mohammad; Taqieddin, Amir; Aluru, Narayana R. Physical Review Research, Vol. 2, Issue 4 https://doi.org/10.1103/PhysRevResearch.2.043153	journal	October 2020
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
An infinite-series solution for the creeping motion through an orifice of finite length Dagan, Zeev; Weinbaum, Sheldon; Pfeffer, Robert Journal of Fluid Mechanics, Vol. 115, Issue -1 https://doi.org/10.1017/S0022112082000883	journal	February 1982
A review of reverse osmosis membrane materials for desalination—Development to date and future potential Lee, Kah Peng; Arnot, Tom C.; Mattia, Davide Journal of Membrane Science, Vol. 370, Issue 1-2 https://doi.org/10.1016/j.memsci.2010.12.036	journal	March 2011
2D materials via liquid exfoliation: a review on fabrication and applications Huo, Chengxue; Yan, Zhong; Song, Xiufeng Science Bulletin, Vol. 60, Issue 23 https://doi.org/10.1007/s11434-015-0936-3	journal	December 2015
Computer Simulation of Liquids Allen, Michael P.; Tildesley, Dominic J. https://doi.org/10.1093/oso/9780198803195.001.0001	book	June 2017
Water Transport through Ultrathin Graphene Suk, Myung E.; Aluru, N. R. The Journal of Physical Chemistry Letters, Vol. 1, Issue 10, p. 1590-1594 https://doi.org/10.1021/jz100240r	journal	April 2010
Regularization of incorrectly posed problems and the choice of regularization parameter Morozov, V. A. USSR Computational Mathematics and Mathematical Physics, Vol. 6, Issue 1 https://doi.org/10.1016/0041-5553(66)90046-2	journal	January 1966
Two-dimensional (2D) electrode materials for supercapacitors Forouzandeh, Parnia; Pillai, Suresh C. Materials Today: Proceedings, Vol. 41 https://doi.org/10.1016/j.matpr.2020.05.233	journal	January 2021
Two-dimensional materials for energy conversion and storage Tao, Hengcong; Fan, Qun; Ma, Tao Progress in Materials Science, Vol. 111 https://doi.org/10.1016/j.pmatsci.2020.100637	journal	June 2020
Multilayer Nanoporous Graphene Membranes for Water Desalination Cohen-Tanugi, David; Lin, Li-Chiang; Grossman, Jeffrey C. Nano Letters, Vol. 16, Issue 2 https://doi.org/10.1021/acs.nanolett.5b04089	journal	January 2016
ReaxFF: A Reactive Force Field for Hydrocarbons van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois The Journal of Physical Chemistry A, Vol. 105, Issue 41 https://doi.org/10.1021/jp004368u	journal	October 2001
Graphene oxide-assisted membranes: Fabrication and potential applications in desalination and water purification Hegab, Hanaa M.; Zou, Linda Journal of Membrane Science, Vol. 484 https://doi.org/10.1016/j.memsci.2015.03.011	journal	June 2015
Energy analysis and efficiency assessment of reverse osmosis desalination process Liu, Cui; Rainwater, Ken; Song, Lianfa Desalination, Vol. 276, Issue 1-3 https://doi.org/10.1016/j.desal.2011.03.074	journal	August 2011
Explaining high flow rate of water in carbon nanotubes via solid–liquid molecular interactions Mattia, Davide; Calabrò, Francesco Microfluidics and Nanofluidics, Vol. 13, Issue 1 https://doi.org/10.1007/s10404-012-0949-z	journal	February 2012
Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties Patra, Michael; Karttunen, Mikko Journal of Computational Chemistry, Vol. 25, Issue 5 https://doi.org/10.1002/jcc.10417	journal	April 2004
Experimental Realization of Few Layer Two-Dimensional MoS ₂ Membranes of Near Atomic Thickness for High Efficiency Water Desalination Li, Hao; Ko, Tae-Jun; Lee, Myeongsang Nano Letters, Vol. 19, Issue 8 https://doi.org/10.1021/acs.nanolett.9b01577	journal	July 2019
A comprehensive review of energy consumption of seawater reverse osmosis desalination plants Kim, Jungbin; Park, Kiho; Yang, Dae Ryook Applied Energy, Vol. 254 https://doi.org/10.1016/j.apenergy.2019.113652	journal	November 2019
Water Desalination across Nanoporous Graphene Cohen-Tanugi, David; Grossman, Jeffrey C. Nano Letters, Vol. 12, Issue 7, p. 3602-3608 https://doi.org/10.1021/nl3012853	journal	June 2012
Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations Kadaoluwa Pathirannahalage, Sachini P.; Meftahi, Nastaran; Elbourne, Aaron Journal of Chemical Information and Modeling, Vol. 61, Issue 9 https://doi.org/10.1021/acs.jcim.1c00794	journal	August 2021
Nanostructured materials for water desalination Humplik, T.; Lee, J.; O’Hern, S. C. Nanotechnology, Vol. 22, Issue 29 https://doi.org/10.1088/0957-4484/22/29/292001	journal	June 2011
The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals Haastrup, Sten; Strange, Mikkel; Pandey, Mohnish 2D Materials, Vol. 5, Issue 4 https://doi.org/10.1088/2053-1583/aacfc1	journal	September 2018
Addendum: Regularization and variable selection via the elastic net Zou, Hui; Hastie, Trevor Journal of the Royal Statistical Society: Series B (Statistical Methodology), Vol. 67, Issue 5 https://doi.org/10.1111/j.1467-9868.2005.00527.x	journal	November 2005
Science and technology for water purification in the coming decades Shannon, Mark A.; Bohn, Paul W.; Elimelech, Menachem Nature, Vol. 452, Issue 7185, p. 301-310 https://doi.org/10.1038/nature06599	journal	March 2008
Functional graphene nanosheets: The next generation membranes for water desalination Mahmoud, Khaled A.; Mansoor, Bilal; Mansour, Ali Desalination, Vol. 356 https://doi.org/10.1016/j.desal.2014.10.022	journal	January 2015
Water desalination using nanoporous single-layer graphene Surwade, Sumedh P.; Smirnov, Sergei N.; Vlassiouk, Ivan V. Nature Nanotechnology, Vol. 10, Issue 5 https://doi.org/10.1038/nnano.2015.37	journal	March 2015

Similar Records

Machine Learning Assisted Screening of Two-Dimensional Materials for Water Desalination

Journal Article · 2022 · ACS Nano · OSTI ID:1857843

Phonon-Fluid Coupling Enhanced Water Desalination in Flexible Two-Dimensional Porous Membranes

Journal Article · 2021 · Nano Letters · OSTI ID:1978181

Nonadiabatic Dynamics in Two-Dimensional Perovskites Assisted by Machine Learned Force Fields

Journal Article · 2024 · Journal of Physical Chemistry. C · OSTI ID:2581535

Related Subjects

Chemistry
Materials Science
Science & Technology - Other Topics

Machine Learning Assisted Screening of Two-Dimensional Materials for Water Desalination

Citation Formats

References (44)

Similar Records

Related Subjects