Data-driven molecular dynamics simulation of water isotope separation using a catalytically active ultrathin membrane

Jeong, Jinu; Liang, Chenxing; Aluru, Narayana R.

doi:10.1039/D4CP04020A

Title: Data-driven molecular dynamics simulation of water isotope separation using a catalytically active ultrathin membrane

Journal Article · 27 November 2024 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/D4CP04020A · OSTI ID:2477452

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Department of Mechanical Science and Engineering, The University of Illinois at Urbana-Champaign, Urbana, Illinois, 61801, USA
Walker Department of Mechanical Engineering, The University of Texas at Austin, Austin, Texas, 78712, USA, Oden Institute for Computational Engineering & Sciences, The University of Texas at Austin, Austin, Texas, 78712, USA

Water isotope separation, specifically separating heavy from light water, is a technologically important problem due to the usage of heavy water in applications such as nuclear magnetic resonance, nuclear power, and spectroscopy.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0019112

OSTI ID:: 2477452

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 46 Vol. 26; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (42)

A Cryogenically Flexible Covalent Organic Framework for Efficient Hydrogen Isotope Separation by Quantum Sieving Oh, Hyunchul; Kalidindi, Suresh Babu; Um, Youngje Angewandte Chemie International Edition, Vol. 52, Issue 50 https://doi.org/10.1002/anie.201307443	journal	November 2013
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
The industrial production of heavy water Sakodynskii, K. I. The Soviet Journal of Atomic Energy, Vol. 6, Issue 1 https://doi.org/10.1007/BF01471919	journal	August 1960
Application of Fourier transform infrared spectroscopy to studies of aqueous protein solutions Zuber, G.; Prestrelski, S. J.; Benedek, K. Analytical Biochemistry, Vol. 207, Issue 1 https://doi.org/10.1016/0003-2697(92)90516-A	journal	November 1992
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics Wang, Han; Zhang, Linfeng; Han, Jiequn Computer Physics Communications, Vol. 228 https://doi.org/10.1016/j.cpc.2018.03.016	journal	July 2018
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
A review on the development of nuclear power reactors Ho, Mark; Obbard, Edward; Burr, Patrick A. Energy Procedia, Vol. 160 https://doi.org/10.1016/j.egypro.2019.02.193	journal	February 2019
Adsorption-desorption mediated separation of low concentrated D2O from water with hydrophobic activated carbon fiber Ono, Yuji; Futamura, Ryusuke; Hattori, Yoshiyuki Journal of Colloid and Interface Science, Vol. 508 https://doi.org/10.1016/j.jcis.2017.08.016	journal	December 2017
Many-Body Neural Network-Based Force Field for Structure-Based Coarse-Graining of Water Moradzadeh, A.; Aluru, N. R. The Journal of Physical Chemistry A, Vol. 126, Issue 12 https://doi.org/10.1021/acs.jpca.1c09786	journal	March 2022
Understanding and Tracking the Excess Proton in Ab Initio Simulations; Insights from IR Spectra Li, Chenghan; Swanson, Jessica M. J. The Journal of Physical Chemistry B, Vol. 124, Issue 27 https://doi.org/10.1021/acs.jpcb.0c03615	journal	June 2020
Graphene Oxide Membranes for Isotopic Water Mixture Filtration: Preparation, Physicochemical Characterization, and Performance Assessment Mohammadi, Aida; Daymond, Mark R.; Docoslis, Aristides ACS Applied Materials & Interfaces, Vol. 12, Issue 31 https://doi.org/10.1021/acsami.0c04122	journal	July 2020
Collision-theory treatment of the reactions of methyl ion(1+) with hydrogen, deuterium, nitrogen, oxygen, nitric oxide, carbon monoxide, carbon dioxide, hydrogen cyanide, and ammonia Phillips, L. F. The Journal of Physical Chemistry, Vol. 94, Issue 13 https://doi.org/10.1021/j100376a019	journal	June 1990
The Equilibrium Distribution of Light and Heavy Waters in a Freezing Mixture Posey, John C.; Smith, Hilton A. Journal of the American Chemical Society, Vol. 79, Issue 3 https://doi.org/10.1021/ja01560a015	journal	February 1957
Dynamic Quantum Molecular Sieving Separation of D ₂ from H ₂ –D ₂ Mixture with Nanoporous Materials Niimura, Subaru; Fujimori, Toshihiko; Minami, Daiki Journal of the American Chemical Society, Vol. 134, Issue 45 https://doi.org/10.1021/ja305809u	journal	November 2012
Selective Ion Passage through Functionalized Graphene Nanopores Sint, Kyaw; Wang, Boyang; Král, Petr Journal of the American Chemical Society, Vol. 130, Issue 49, p. 16448-16449 https://doi.org/10.1021/ja804409f	journal	December 2008
Ab Initio Molecular Dynamics Simulations of the S_N1/S_N2 Mechanistic Continuum in Glycosylation Reactions Fu, Yue; Bernasconi, Leonardo; Liu, Peng Journal of the American Chemical Society, Vol. 143, Issue 3 https://doi.org/10.1021/jacs.0c12096	journal	January 2021
H/D Isotope Effects Reveal Factors Controlling Catalytic Activity in Co-Based Oxides for Water Oxidation Pasquini, Chiara; Zaharieva, Ivelina; González-Flores, Diego Journal of the American Chemical Society, Vol. 141, Issue 7 https://doi.org/10.1021/jacs.8b10002	journal	January 2019
Unveiling the Active Structure of Single Nickel Atom Catalysis: Critical Roles of Charge Capacity and Hydrogen Bonding Zhao, Xunhua; Liu, Yuanyue Journal of the American Chemical Society, Vol. 142, Issue 12 https://doi.org/10.1021/jacs.9b13872	journal	March 2020
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
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
Stretching and Breaking of Ultrathin MoS ₂ Bertolazzi, Simone; Brivio, Jacopo; Kis, Andras ACS Nano, Vol. 5, Issue 12 https://doi.org/10.1021/nn203879f	journal	November 2011
DNA Base Detection Using a Single-Layer MoS ₂ Farimani, Amir Barati; Min, Kyoungmin; Aluru, Narayana R. ACS Nano, Vol. 8, Issue 8 https://doi.org/10.1021/nn5029295	journal	July 2014
Enrichment of Heavy Water by a Biological Method Carlbom, L.; SkjÖLdebrand, R.; Elsen, N. N. Nature, Vol. 177, Issue 4517 https://doi.org/10.1038/177988a0	journal	May 1956
Capture of heavy hydrogen isotopes in a metal-organic framework with active Cu(I) sites Weinrauch, I.; Savchenko, I.; Denysenko, D. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14496	journal	March 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
Enhanced catalytic activity in strained chemically exfoliated WS2 nanosheets for hydrogen evolution Voiry, Damien; Yamaguchi, Hisato; Li, Junwen Nature Materials, Vol. 12, Issue 9 https://doi.org/10.1038/nmat3700	journal	July 2013
A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer Ko, Tsz Wai; Finkler, Jonas A.; Goedecker, Stefan Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-020-20427-2	journal	January 2021
Recent developments of molybdenum and tungsten sulfides as hydrogen evolution catalysts Merki, Daniel; Hu, Xile Energy & Environmental Science, Vol. 4, Issue 10, 3878 https://doi.org/10.1039/c1ee01970h	journal	January 2011
Molybdenum sulfides—efficient and viable materials for electro - and photoelectrocatalytic hydrogen evolution Laursen, Anders B.; Kegnæs, Søren; Dahl, Søren Energy & Environmental Science, Vol. 5, Issue 2 https://doi.org/10.1039/c2ee02618j	journal	January 2012
Laminar MoS2 membranes for molecule separation Sun, Luwei; Huang, Hubiao; Peng, Xinsheng Chemical Communications, Vol. 49, Issue 91 https://doi.org/10.1039/c3cc46136j	journal	January 2013
Concentration of H ² Isotope Lewis, Gilbert N.; Macdonald, Ronald T. The Journal of Chemical Physics, Vol. 1, Issue 6 https://doi.org/10.1063/1.1749300	journal	June 1933
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Interstitial proton transport through defective MXenes Rayabharam, Archith; Aluru, N. R. Applied Physics Letters, Vol. 120, Issue 21 https://doi.org/10.1063/5.0098709	journal	May 2022
Deuterium nuclear magnetic resonance measurements of blood flow and tissue perfusion employing 2H2O as a freely diffusible tracer. Ackerman, J. J.; Ewy, C. S.; Becker, N. N. Proceedings of the National Academy of Sciences, Vol. 84, Issue 12 https://doi.org/10.1073/pnas.84.12.4099	journal	June 1987
SEPARATION OF HYDROGEN ISOTOPES IN H₂O-H₂S SYSTEM Andreev, Boris M. Separation Science and Technology, Vol. 36, Issue 8-9 https://doi.org/10.1081/SS-100104764	journal	July 2001
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics Zhang, Linfeng; Han, Jiequn; Wang, Han Physical Review Letters, Vol. 120, Issue 14 https://doi.org/10.1103/PhysRevLett.120.143001	journal	April 2018
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
TensorFlow: A system for large-scale machine learning Abadi, Martín; Barham, Paul; Chen, Jianmin arXiv https://doi.org/10.48550/arXiv.1605.08695	preprint	January 2016

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