Revisiting the hydration structure of aqueous Na+

Galib, M.; Baer, M. D.; Skinner, L. B.; Mundy, C. J.; Huthwelker, T.; Schenter, G. K.; Benmore, C. J.; Govind, N.; Fulton, John L.

doi:10.1063/1.4975608

Title: Revisiting the hydration structure of aqueous Na⁺

Journal Article · Mon Feb 27 00:00:00 EST 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4975608· OSTI ID:1389653

Galib, M. ^[1]; Baer, M. D. ^[1];

^[2]; Mundy, C. J. ^[1]; Huthwelker, T. ^[3]; Schenter, G. K. ^[1]; Benmore, C. J. ^[2];

^[1]; Fulton, John L. ^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)
Paul Scherrer Inst. (PSI), Villigen (Switzerland)

In this paper, a combination of theory, X-ray diffraction (XRD) and extended x-ray absorption fine structure (EXAFS) are used to probe the hydration structure of aqueous Na⁺. The high spatial resolution of the XRD measurements corresponds to Qmax = 24 Å^–1 while the first-reported Na K-edge EXAFS measurements have a spatial resolution corresponding to 2k = Qmax = 16 Å^–1. Both provide an accurate measure of the shape and position of the first peak in the Na–O pair distribution function, g_NaO(r). The measured Na–O distances of 2.384 ± 0.003 Å (XRD) and 2.37 ± 0.024 Å (EXAFS) are in excellent agreement. These measurements show a much shorter Na–O distance than generally reported in the experimental literature (Na–O_avg ~ 2.44 Å) although the current measurements are in agreement with recent neutron diffraction measurements. The measured Na–O coordination number from XRD is 5.5 ± 0.3. The measured structure is compared with both classical and first-principles density functional theory (DFT) simulations. Both of the DFT-based methods, revPBE and BLYP, predict a Na–O distance that is too long by about 0.05 Å with respect to the experimental data (EXAFS and XRD). The inclusion of dispersion interactions (–D3 and –D2) significantly worsens the agreement with experiment by further increasing the Na–O distance by 0.07 Å. In contrast, the use of a classical Na–O Lennard-Jones potential with SPC/E water accurately predicts the Na–O distance as 2.39 Å although the Na–O peak is over-structured with respect to experiment.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357; AC05-76RL1830; FG02-09ER46650

OSTI ID:: 1389653

Alternate ID(s):: OSTI ID: 1349340

Journal Information:: Journal of Chemical Physics, Vol. 146, Issue 8; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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References (77)

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
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT Ravel, B.; Newville, M. Journal of Synchrotron Radiation, Vol. 12, Issue 4 https://doi.org/10.1107/S0909049505012719	journal	June 2005
Electronic structure, statistical mechanical simulations, and EXAFS spectroscopy of aqueous potassium Glezakou, Vassiliki-Alexandra; Chen, Yongsheng; Fulton, John L. Theoretical Chemistry Accounts, Vol. 115, Issue 2-3 https://doi.org/10.1007/s00214-005-0054-4	journal	December 2005
Dependence of dispersion coefficients on atomic environment Johnson, Erin R. The Journal of Chemical Physics, Vol. 135, Issue 23 https://doi.org/10.1063/1.3670015	journal	December 2011
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/PhysRevA.38.3098	journal	September 1988
Molecular Simulation Analysis and X-ray Absorption Measurement of Ca ²⁺ , K ⁺ and Cl ^- Ions in Solution Dang, Liem X.; Schenter, Gregory K.; Glezakou, Vassiliki-Alexandra The Journal of Physical Chemistry B, Vol. 110, Issue 47 https://doi.org/10.1021/jp064661f	journal	November 2006
The UWXAFS analysis package: philosophy and details Stern, E. A.; Newville, M.; Ravel, B. Physica B: Condensed Matter, Vol. 208-209 https://doi.org/10.1016/0921-4526(94)00826-H	journal	March 1995
Computer simulations of NaCl association in polarizable water Smith, David E.; Dang, Liem X. The Journal of Chemical Physics, Vol. 100, Issue 5 https://doi.org/10.1063/1.466363	journal	March 1994
Hydration of Sodium, Potassium, and Chloride Ions in Solution and the Concept of Structure Maker/Breaker Mancinelli, R.; Botti, A.; Bruni, F. The Journal of Physical Chemistry B, Vol. 111, Issue 48 https://doi.org/10.1021/jp075913v	journal	December 2007
Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration Soniat, Marielle; Rogers, David M.; Rempe, Susan B. Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00357	journal	June 2015
The solvation of Na ⁺ in water: First-principles simulations White, Jody A.; Schwegler, Eric; Galli, Giulia The Journal of Chemical Physics, Vol. 113, Issue 11 https://doi.org/10.1063/1.1288688	journal	September 2000
Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions Yao, Yi; Kanai, Yosuke; Berkowitz, Max L. The Journal of Physical Chemistry Letters, Vol. 5, Issue 15 https://doi.org/10.1021/jz501238v	journal	July 2014
Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption Lopata, K.; Van Kuiken, B. E.; Khalil, M. Journal of Chemical Theory and Computation, Vol. 8, Issue 9 https://doi.org/10.1021/ct3005613	journal	August 2012
Local Aqueous Solvation Structure Around Ca ²⁺ During Ca ²⁺ ···Cl ^– Pair Formation Baer, Marcel D.; Mundy, Christopher J. The Journal of Physical Chemistry B, Vol. 120, Issue 8 https://doi.org/10.1021/acs.jpcb.5b09579	journal	November 2015
Neutron diffraction studies of electrolytes in null water: a direct determination of the first hydration zone of ions Mason, P. E.; Ansell, S.; Neilson, G. W. Journal of Physics: Condensed Matter, Vol. 18, Issue 37 https://doi.org/10.1088/0953-8984/18/37/004	journal	August 2006
Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KL _II&III , KL _I ) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al ³⁺ ·(H ₂ O) ₆ , and Aqueous Al(OH) ₄ ^– Fulton, John L.; Govind, Niranjan; Huthwelker, Thomas The Journal of Physical Chemistry B, Vol. 119, Issue 26 https://doi.org/10.1021/jp511602n	journal	June 2015
The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study Megyes, Tünde; Bálint, Szabolcs; Grósz, Tamás The Journal of Chemical Physics, Vol. 128, Issue 4 https://doi.org/10.1063/1.2821956	journal	January 2008
Hydration structure of salt solutions from ab initio molecular dynamics Bankura, Arindam; Carnevale, Vincenzo; Klein, Michael L. The Journal of Chemical Physics, Vol. 138, Issue 1 https://doi.org/10.1063/1.4772761	journal	January 2013
Interactions and structure in aqueous NaNO ₃ solutions Caminiti, R.; Licheri, G.; Paschina, G. The Journal of Chemical Physics, Vol. 72, Issue 8 https://doi.org/10.1063/1.439694	journal	April 1980
Hydrated Structure of Ag(I) Ion from Symmetry-Dependent, K- and L-Edge XAFS Multiple Scattering and Molecular Dynamics Simulations Fulton, John L.; Kathmann, Shawn M.; Schenter, Gregory K. The Journal of Physical Chemistry A, Vol. 113, Issue 50 https://doi.org/10.1021/jp9064906	journal	December 2009
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Krishnan, R.; Binkley, J. S.; Seeger, R. The Journal of Chemical Physics, Vol. 72, Issue 1 https://doi.org/10.1063/1.438955	journal	January 1980
Structural Models and Molecular Thermodynamics of Hydration of Ions and Small Molecules Rogers, David M.; Jiao, Dian; Pratt, Lawrence R. Annual Reports in Computational Chemistry Volume 8 https://doi.org/10.1016/b978-0-444-59440-2.00004-1	book	September 2012
Aqueous solutions: state of the art in ab initio molecular dynamics Hassanali, Ali A.; Cuny, Jérôme; Verdolino, Vincenzo Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011 https://doi.org/10.1098/rsta.2012.0482	journal	March 2014
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi Computer Physics Communications, Vol. 167, Issue 2 https://doi.org/10.1016/j.cpc.2004.12.014	journal	April 2005
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
A Study of the Hydration of the Alkali Metal Ions in Aqueous Solution Mähler, Johan; Persson, Ingmar Inorganic Chemistry, Vol. 51, Issue 1 https://doi.org/10.1021/ic2018693	journal	December 2011
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation Skinner, L. B.; Galib, M.; Fulton, J. L. The Journal of Chemical Physics, Vol. 144, Issue 13 https://doi.org/10.1063/1.4944935	journal	April 2016
Persistent Ion Pairing in Aqueous Hydrochloric Acid Baer, Marcel D.; Fulton, John L.; Balasubramanian, Mahalingam The Journal of Physical Chemistry B, Vol. 118, Issue 26 https://doi.org/10.1021/jp501091h	journal	June 2014
Structure of the UO ₂ ²⁺ −SO ₄ ^2- Ion Pair in Aqueous Solution Neuefeind, J.; Skanthakumar, S.; Soderholm, L. Inorganic Chemistry, Vol. 43, Issue 7 https://doi.org/10.1021/ic035177j	journal	April 2004
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
Molecular and electronic structure in NaCl electrolytes of varying concentration: Identification of spectral fingerprints Aziz, Emad F.; Zimina, A.; Freiwald, M. The Journal of Chemical Physics, Vol. 124, Issue 11 https://doi.org/10.1063/1.2176616	journal	March 2006
The hydration number of Na+ in liquid water Rempe, Susan B.; Pratt, Lawrence R. Fluid Phase Equilibria, Vol. 183-184 https://doi.org/10.1016/S0378-3812(01)00426-5	journal	July 2001
Structure of Hydronium (H ₃ O ⁺ )/Chloride (Cl ⁻ ) Contact Ion Pairs in Aqueous Hydrochloric Acid Solution: A Zundel-like Local Configuration Fulton, John L.; Balasubramanian, Mahalingam Journal of the American Chemical Society, Vol. 132, Issue 36 https://doi.org/10.1021/ja1014458	journal	September 2010
On “the complete basis set limit” and plane-wave methods in first-principles simulations of water Rempe, Susan B.; Mattsson, Thomas R.; Leung, K. Physical Chemistry Chemical Physics, Vol. 10, Issue 32 https://doi.org/10.1039/b810017a	journal	January 2008
Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions Fulton, John L.; Bylaska, Eric J.; Bogatko, Stuart The Journal of Physical Chemistry Letters, Vol. 3, Issue 18 https://doi.org/10.1021/jz3008497	journal	September 2012
New analytical scattering-factor functions for free atoms and ions Waasmaier, D.; Kirfel, A. Acta Crystallographica Section A Foundations of Crystallography, Vol. 51, Issue 3 https://doi.org/10.1107/S0108767394013292	journal	May 1995
Nosé–Hoover chains: The canonical ensemble via continuous dynamics Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark The Journal of Chemical Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.463940	journal	August 1992
Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q) Noro, Takeshi; Sekiya, Masahiro; Koga, Toshikatsu Theoretical Chemistry Accounts, Vol. 131, Issue 2 https://doi.org/10.1007/s00214-012-1124-z	journal	February 2012
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Anomalous water diffusion in salt solutions Ding, Yun; Hassanali, Ali A.; Parrinello, Michele Proceedings of the National Academy of Sciences, Vol. 111, Issue 9 https://doi.org/10.1073/pnas.1400675111	journal	February 2014
Coordination numbers of alkali metal ions in aqueous solutions Varma, Sameer; Rempe, Susan B. Biophysical Chemistry, Vol. 124, Issue 3 https://doi.org/10.1016/j.bpc.2006.07.002	journal	December 2006
Experimental Coordination Environment of Uranyl(VI) in Aqueous Solution Neuefeind, J.; Soderholm, L.; Skanthakumar, S. The Journal of Physical Chemistry A, Vol. 108, Issue 14 https://doi.org/10.1021/jp037997n	journal	April 2004
Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity Harrach, Michael F.; Drossel, Barbara The Journal of Chemical Physics, Vol. 140, Issue 17 https://doi.org/10.1063/1.4872239	journal	May 2014
Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions Schmidt, Jochen; VandeVondele, Joost; Kuo, I. -F. William The Journal of Physical Chemistry B, Vol. 113, Issue 35 https://doi.org/10.1021/jp901990u	journal	September 2009
Probing the Hydration Structure of Polarizable Halides: A Multiedge XAFS and Molecular Dynamics Study of the Iodide Anion Fulton, John L.; Schenter, Gregory K.; Baer, Marcel D. The Journal of Physical Chemistry B, Vol. 114, Issue 40 https://doi.org/10.1021/jp106378p	journal	October 2010
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory Klimeš, Jiří; Michaelides, Angelos The Journal of Chemical Physics, Vol. 137, Issue 12 https://doi.org/10.1063/1.4754130	journal	September 2012
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
First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals Zhang, Cui; Donadio, Davide; Gygi, François Journal of Chemical Theory and Computation, Vol. 7, Issue 5 https://doi.org/10.1021/ct2000952	journal	March 2011
Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory Del Ben, Mauro; Schönherr, Mandes; Hutter, Jürg The Journal of Physical Chemistry Letters, Vol. 4, Issue 21 https://doi.org/10.1021/jz401931f	journal	October 2013
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections Grimme, Stefan Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 2 https://doi.org/10.1002/wcms.30	journal	March 2011
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Multiple-scattering calculations of x-ray-absorption spectra Zabinsky, S. I.; Rehr, J. J.; Ankudinov, A. Physical Review B, Vol. 52, Issue 4 https://doi.org/10.1103/PhysRevB.52.2995	journal	July 1995
All-electron ab-initio molecular dynamics Krack, Matthias; Parrinello, Michele Physical Chemistry Chemical Physics, Vol. 2, Issue 10 https://doi.org/10.1039/b001167n	journal	January 2000
Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations Moučka, Filip; Nezbeda, Ivo; Smith, William R. The Journal of Chemical Physics, Vol. 138, Issue 15 https://doi.org/10.1063/1.4801322	journal	April 2013
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations Joung, In Suk; Cheatham, Thomas E. The Journal of Physical Chemistry B, Vol. 112, Issue 30 https://doi.org/10.1021/jp8001614	journal	July 2008
A smooth particle mesh Ewald method Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 103, Issue 19 https://doi.org/10.1063/1.470117	journal	November 1995
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
X-Treme beamline at SLS: X-ray magnetic circular and linear dichroism at high field and low temperature Piamonteze, Cinthia; Flechsig, Uwe; Rusponi, Stefano Journal of Synchrotron Radiation, Vol. 19, Issue 5 https://doi.org/10.1107/S0909049512027847	journal	July 2012
Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics Bankura, Arindam; Karmakar, Anwesa; Carnevale, Vincenzo The Journal of Physical Chemistry C, Vol. 118, Issue 50 https://doi.org/10.1021/jp506120t	journal	September 2014
IFEFFIT : interactive XAFS analysis and FEFF fitting Newville, Matthew Journal of Synchrotron Radiation, Vol. 8, Issue 2 https://doi.org/10.1107/S0909049500016964	journal	March 2001
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
Hydration structure of Na ⁺ and K ⁺ from ab initio molecular dynamics based on modern density functional theory Bankura, Arindam; Carnevale, Vincenzo; Klein, Michael L. Molecular Physics, Vol. 112, Issue 9-10 https://doi.org/10.1080/00268976.2014.905721	journal	February 2014
Experimental Coordination Environment of Uranyl(VI) in Aqueous Solution. Neuefeind, J.; Soderholm, L.; Skanthakumar, S. ChemInform, Vol. 35, Issue 26 https://doi.org/10.1002/chin.200426009	journal	June 2004
Ab initio phase diagram and nucleation of gallium Niu, Haiyang; Bonati, Luigi; Piaggi, Pablo M. Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-16372-9	journal	May 2020
Four-dimensional vibrational spectroscopy for nanoscale mapping of phonon dispersion in BN nanotubes Qi, Ruishi; Li, Ning; Du, Jinlong Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-21452-5	journal	February 2021
One-dimensional intergrowths in two-dimensional zeolite nanosheets and their effect on ultra-selective transport Kumar, Prashant; Kim, Dae Woo; Rangnekar, Neel Nature Materials, Vol. 19, Issue 4 https://doi.org/10.1038/s41563-019-0581-3	journal	February 2020
Magnetosomes could be protective shields against metal stress in magnetotactic bacteria Muñoz, D.; Marcano, L.; Martín-Rodríguez, R. Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-68183-z	journal	July 2020
Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory Mauro, Del Ben,; Mandes, Schoenherr,; Juerg, Hutter, American Chemical Society https://doi.org/10.5167/uzh-87661	text	January 2013
Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions Schmidt, J.; VandeVondele, J.; Kuo, I. F. William American Chemical Society https://doi.org/10.5167/uzh-24475	text	January 2009
Structure of the UO22+—SO42- Ion Pair in Aqueous Solution. Neuefeind, J.; Skanthakumar, S.; Soderholm, L. ChemInform, Vol. 35, Issue 24 https://doi.org/10.1002/chin.200424006	journal	June 2004
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Robert, Parr,; Chengteh, Lee,; Weitao, Yang, The University of North Carolina at Chapel Hill University Libraries https://doi.org/10.17615/zrp0-ry04	text	January 1988
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach VandeVondele, J.; Krack, M.; Mohamed, F. Elsevier https://doi.org/10.5167/uzh-3175	text	January 2005
Separable Dual Space Gaussian Pseudo-potentials Goedecker, S.; Teter, M.; Hutter, J. arXiv https://doi.org/10.48550/arxiv.mtrl-th/9512004	text	January 1995
The hydration number of Na+ in liquid water Rempe, Susan B.; Pratt, Lawrence R. arXiv https://doi.org/10.48550/arxiv.physics/0006026	preprint	January 2000

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