Structural and Dynamical Properties of H 2 O and D 2 O under Confinement

Liang, Chenxing; Rayabharam, Archith; Aluru, N. R.

doi:10.1021/acs.jpcb.3c02868

Structural and Dynamical Properties of H ₂ O and D ₂ O under Confinement

Journal Article · 12 July 2023 · Journal of Physical Chemistry. B

DOI:https://doi.org/10.1021/acs.jpcb.3c02868· OSTI ID:2420955

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Walker Department of Mechanical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States; Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, United States; OSTI
Department of Mechanical Science and Engineering, The University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States
Walker Department of Mechanical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States; Oden Institute for Computational Engineering and Sciences, The 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:: 2420955

Journal Information:: Journal of Physical Chemistry. B, Journal Name: Journal of Physical Chemistry. B Journal Issue: 29 Vol. 127; ISSN 1520-6106

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (63)

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects Marsalek, Ondrej; Markland, Thomas E. The Journal of Physical Chemistry Letters, Vol. 8, Issue 7 https://doi.org/10.1021/acs.jpclett.7b00391	journal	March 2017
Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections Lin, I-Chun; Seitsonen, Ari P.; Tavernelli, Ivano Journal of Chemical Theory and Computation, Vol. 8, Issue 10 https://doi.org/10.1021/ct3001848	journal	March 2012
Ab initio molecular orbital calculation considering the quantum mechanical effect of nuclei by path integral molecular dynamics Shiga, Motoyuki; Tachikawa, Masanori; Miura, Shinichi Chemical Physics Letters, Vol. 332, Issue 3-4 https://doi.org/10.1016/S0009-2614(00)01269-0	journal	December 2000
Inelastic Neutron Scattering and Molecular Simulation of the Dynamics of Interlayer Water in Smectite Clay Minerals Cygan, Randall T.; Daemen, Luke L.; Ilgen, Anastasia G. The Journal of Physical Chemistry C, Vol. 119, Issue 50 https://doi.org/10.1021/acs.jpcc.5b08838	journal	December 2015
Graphitic Carbon–Water Nonbonded Interaction Parameters Wu, Yanbin; Aluru, N. R. The Journal of Physical Chemistry B, Vol. 117, Issue 29 https://doi.org/10.1021/jp402051t	journal	July 2013
Permanent Electric Dipole Moments of Atoms and Molecules Chupp, Tim Advances In Atomic, Molecular, and Optical Physics https://doi.org/10.1016/S1049-250X(10)59004-9	book	August 2010
First-principles study of the infrared spectrum in liquid water from a systematically improved description of H-bond network Xu, Jianhang; Chen, Mohan; Zhang, Cui Physical Review B, Vol. 99, Issue 20 https://doi.org/10.1103/PhysRevB.99.205123	journal	May 2019
wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su Computer Physics Communications, Vol. 178, Issue 9 https://doi.org/10.1016/j.cpc.2007.11.016	journal	May 2008
Strength of radial breathing mode in single-walled carbon nanotubes Machón, M.; Reich, S.; Telg, H. Physical Review B, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevB.71.035416	journal	January 2005
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
Isotope effects in liquid water probed by x-ray Raman spectroscopy Bergmann, U.; Nordlund, D.; Wernet, Ph. Physical Review B, Vol. 76, Issue 2 https://doi.org/10.1103/PhysRevB.76.024202	journal	July 2007
Why Clays Swell Hensen, Emiel J. M.; Smit, Berend The Journal of Physical Chemistry B, Vol. 106, Issue 49 https://doi.org/10.1021/jp0264883	journal	December 2002
Water: From Clusters to the Bulk Ludwig, Ralf Angewandte Chemie International Edition, Vol. 40, Issue 10 https://doi.org/10.1002/1521-3773(20010518)40:10<1808::AID-ANIE1808>3.0.CO;2-1	journal	May 2001
Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials Poltavsky, Igor; DiStasio, Robert A.; Tkatchenko, Alexandre The Journal of Chemical Physics, Vol. 148, Issue 10 https://doi.org/10.1063/1.5006596	journal	March 2018
Preparation of cyclohexene isotopologues and stereoisotopomers from benzene Smith, Jacob A.; Wilson, Katy B.; Sonstrom, Reilly E. Nature, Vol. 581, Issue 7808 https://doi.org/10.1038/s41586-020-2268-y	journal	May 2020
Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble Zheng, Lixin; Chen, Mohan; Sun, Zhaoru The Journal of Chemical Physics, Vol. 148, Issue 16 https://doi.org/10.1063/1.5023611	journal	April 2018
Einstein Relation Generalized to Nonequilibrium Blickle, V.; Speck, T.; Lutz, C. Physical Review Letters, Vol. 98, Issue 21 https://doi.org/10.1103/PhysRevLett.98.210601	journal	May 2007
Isotopic quantum effects in water structure measured with high energy photon diffraction Tomberli, B.; Benmore, C. J.; Egelstaff, P. A. Journal of Physics: Condensed Matter, Vol. 12, Issue 12 https://doi.org/10.1088/0953-8984/12/12/303	journal	March 2000
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
Hydrogen Bonds: Simple after All? Herschlag, Daniel; Pinney, Margaux M. Biochemistry, Vol. 57, Issue 24 https://doi.org/10.1021/acs.biochem.8b00217	journal	April 2018
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range Skinner, Lawrie B.; Huang, Congcong; Schlesinger, Daniel The Journal of Chemical Physics, Vol. 138, Issue 7 https://doi.org/10.1063/1.4790861	journal	February 2013
Vibrational Spectroscopy and Dynamics of Water Perakis, Fivos; De Marco, Luigi; Shalit, Andrey Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00640	journal	April 2016
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
Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids Chandler, David; Wolynes, Peter G. The Journal of Chemical Physics, Vol. 74, Issue 7 https://doi.org/10.1063/1.441588	journal	April 1981
Heavy water reactors and nuclear power plants in the USSR and Russia: Past, present, and future Loffe, B. L.; Shvedov, O. V. Atomic Energy, Vol. 86, Issue 4 https://doi.org/10.1007/BF02673145	journal	April 1999
Molecular polarizabilities as fingerprints of perturbations to water by ions and confinement Rozsa, Viktor; Pham, Tuan Anh; Galli, Giulia The Journal of Chemical Physics, Vol. 152, Issue 12 https://doi.org/10.1063/1.5143317	journal	March 2020
The Bending Mode of Water: A Powerful Probe for Hydrogen Bond Structure of Aqueous Systems Seki, Takakazu; Chiang, Kuo-Yang; Yu, Chun-Chieh The Journal of Physical Chemistry Letters, Vol. 11, Issue 19 https://doi.org/10.1021/acs.jpclett.0c01259	journal	September 2020
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
Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations Machida, Masahiko; Kato, Koichiro; Shiga, Motoyuki The Journal of Chemical Physics, Vol. 148, Issue 10 https://doi.org/10.1063/1.5000091	journal	March 2018
Path integral molecular dynamics for bosons Hirshberg, Barak; Rizzi, Valerio; Parrinello, Michele Proceedings of the National Academy of Sciences, Vol. 116, Issue 43 https://doi.org/10.1073/pnas.1913365116	journal	October 2019
Perspective: How good is DFT for water? Gillan, Michael J.; Alfè, Dario; Michaelides, Angelos The Journal of Chemical Physics, Vol. 144, Issue 13 https://doi.org/10.1063/1.4944633	journal	April 2016
Ab initio path integral molecular dynamics: Basic ideas Marx, Dominik; Parrinello, Michele The Journal of Chemical Physics, Vol. 104, Issue 11 https://doi.org/10.1063/1.471221	journal	March 1996
An Introduction to Hydrogen Bonding By George A. Jeffrey (University of Pittsburgh). Oxford University Press: New York and Oxford. 1997. ix + 303 pp. $60.00. ISBN 0-19-509549-9. Dannenberg, J. J. Journal of the American Chemical Society, Vol. 120, Issue 22 https://doi.org/10.1021/ja9756331	journal	June 1998
Separable dual-space Gaussian pseudopotentials Goedecker, S.; Teter, M.; Hutter, J. Physical Review B, Vol. 54, Issue 3 https://doi.org/10.1103/PhysRevB.54.1703	journal	July 1996
Quantum Differences between Heavy and Light Water Soper, A. K.; Benmore, C. J. Physical Review Letters, Vol. 101, Issue 6 https://doi.org/10.1103/PhysRevLett.101.065502	journal	August 2008
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
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges Ceriotti, Michele; Fang, Wei; Kusalik, Peter G. Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00674	journal	April 2016
Dipole moment of water from Stark measurements of H ₂ O, HDO, and D ₂ O Clough, Shepard A.; Beers, Yardley; Klein, Gerald P. The Journal of Chemical Physics, Vol. 59, Issue 5 https://doi.org/10.1063/1.1680328	journal	September 1973
Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals Gaiduk, Alex P.; Zhang, Cui; Gygi, François Chemical Physics Letters, Vol. 604 https://doi.org/10.1016/j.cplett.2014.04.037	journal	June 2014
Effect of Environment on Hydrogen Bond Dynamics in Liquid Water Luzar, Alenka; Chandler, David Physical Review Letters, Vol. 76, Issue 6 https://doi.org/10.1103/PhysRevLett.76.928	journal	February 1996
Computing vibrational spectra from ab initio molecular dynamics Thomas, Martin; Brehm, Martin; Fligg, Reinhold Physical Chemistry Chemical Physics, Vol. 15, Issue 18 https://doi.org/10.1039/C3CP44302G	journal	January 2013
Probing Properties of Water under Confinement: Infrared Spectra Sharma, Manu; Donadio, Davide; Schwegler, Eric Nano Letters, Vol. 8, Issue 9 https://doi.org/10.1021/nl8018643	journal	August 2008
Fast Mass Transport Through Sub-2-Nanometer Carbon Nanotubes Holt, J. K. Science, Vol. 312, Issue 5776 https://doi.org/10.1126/science.1126298	journal	May 2006
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
Selective Probing of the OH or OD Stretch Vibration in Liquid Water Using Resonant Inelastic Soft-X-Ray Scattering Harada, Yoshihisa; Tokushima, Takashi; Horikawa, Yuka Physical Review Letters, Vol. 111, Issue 19 https://doi.org/10.1103/PhysRevLett.111.193001	journal	November 2013
The environmental effect on the radial breathing mode of carbon nanotubes in water Longhurst, M. J.; Quirke, N. The Journal of Chemical Physics, Vol. 124, Issue 23 https://doi.org/10.1063/1.2205852	journal	June 2006
Enhanced flow in carbon nanotubes Majumder, Mainak; Chopra, Nitin; Andrews, Rodney Nature, Vol. 438, Issue 7064 https://doi.org/10.1038/438044a	journal	November 2005
Static and Dynamic Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature with Path Integral Simulations at Ambient Temperature Li, Chenghan; Paesani, Francesco; Voth, Gregory A. Journal of Chemical Theory and Computation, Vol. 18, Issue 4 https://doi.org/10.1021/acs.jctc.1c01223	journal	March 2022
Structural determinants of water permeation through aquaporin-1 Murata, Kazuyoshi; Mitsuoka, Kaoru; Hirai, Teruhisa Nature, Vol. 407, Issue 6804 https://doi.org/10.1038/35036519	journal	October 2000
Water Confined in Nanotubes and between Graphene Sheets: A First Principle Study Cicero, Giancarlo; Grossman, Jeffrey C.; Schwegler, Eric Journal of the American Chemical Society, Vol. 130, Issue 6 https://doi.org/10.1021/ja074418+	journal	January 2008
System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions Yeh, In-Chul; Hummer, Gerhard The Journal of Physical Chemistry B, Vol. 108, Issue 40 https://doi.org/10.1021/jp0477147	journal	October 2004
Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations Pham, Tuan Anh; Ogitsu, Tadashi; Lau, Edmond Y. The Journal of Chemical Physics, Vol. 145, Issue 15 https://doi.org/10.1063/1.4964865	journal	October 2016
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations Kühne, Thomas D.; Iannuzzi, Marcella; Del Ben, Mauro The Journal of Chemical Physics, Vol. 152, Issue 19 https://doi.org/10.1063/5.0007045	journal	May 2020
Density-functional theory of the correlation energy in atoms and ions: A simple analytic model and a challenge Perdew, J. P.; McMullen, E. R.; Zunger, Alex Physical Review A, Vol. 23, Issue 6 https://doi.org/10.1103/PhysRevA.23.2785	journal	June 1981
Three- and four-site models for heavy water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW Linse, Johanna-Barbara; Hub, Jochen S. The Journal of Chemical Physics, Vol. 154, Issue 19 https://doi.org/10.1063/5.0050841	journal	May 2021
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
How van der Waals interactions determine the unique properties of water Morawietz, Tobias; Singraber, Andreas; Dellago, Christoph Proceedings of the National Academy of Sciences, Vol. 113, Issue 30 https://doi.org/10.1073/pnas.1602375113	journal	July 2016
Adsorption effects on radial breathing mode of single-walled carbon nanotubes Chiashi, Shohei; Kono, Kaname; Matsumoto, Daiki Physical Review B, Vol. 91, Issue 15 https://doi.org/10.1103/PhysRevB.91.155415	journal	April 2015
Dipole moment of water molecules in narrow pores Dellago, Christoph; Naor, Mor M. Computer Physics Communications, Vol. 169, Issue 1-3 https://doi.org/10.1016/j.cpc.2005.03.010	journal	July 2005
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
Heavy Water Models for Classical Molecular Dynamics: Effective Inclusion of Nuclear Quantum Effects Chamorro, Victor Cruces; Tempra, Carmelo; Jungwirth, Pavel The Journal of Physical Chemistry B, Vol. 125, Issue 17 https://doi.org/10.1021/acs.jpcb.1c02235	journal	April 2021
Kinetic Isotope Effects Provide Experimental Evidence for Proton Tunneling in Methylammonium Lead Triiodide Perovskites Chen, Yan-Fang; Tsai, Yu-Tang; Hirsch, Lionel Journal of the American Chemical Society, Vol. 139, Issue 45 https://doi.org/10.1021/jacs.7b09526	journal	November 2017
Insights into Current Limitations of Density Functional Theory Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Science, Vol. 321, Issue 5890 https://doi.org/10.1126/science.1158722	journal	August 2008

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References (63)

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Structural and Dynamical Properties of H ₂ O and D ₂ O under Confinement