I-TTM Model for Ab Initio-Based Ion-Water Interaction Potentials. 1. Halide-Water Potential Energy Functions

Journal of Physical Chemistry B

Volumn 120, Issue 8, 2016, Pages 1822-1832

  Arismendi Arrieta, Daniel J ^a   Riera, Marc ^b   Bajaj, Pushp ^b   Prosmiti, Rita ^a   Paesani, Francesco ^b  

^a INSTITUTO DE FÍSICA FUNDAMENTAL   (Spain)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; ELECTRONIC STRUCTURE; MOLECULAR PHYSICS; MOLECULES; POTENTIAL ENERGY; POTENTIAL ENERGY FUNCTIONS; TRUCK TRAILERS;

DIRECT SIMULATION; DISPERSION ENERGIES; ENERGY FUNCTIONS; EXPLICIT TREATMENTS; ION-WATER INTERACTIONS; MANY-BODY EFFECT; POLARIZABLE FORCE FIELD; WATER POTENTIAL;

PHASE INTERFACES;

EID: 84960158349     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.5b09562     Document Type: Article

References (81)

1. Marèchal, Y. The Hydrogen Bond and the Water Molecule: The Physics and Chemistry of Water, Aqueous and Bio-Media; Elsevier: Amsterdam, 2006.
2. Ball, P. Water as an Active Constituent in Cell Biology Chem. Rev. 2008, 108, 74-108 10.1021/cr068037a
3. Tobias, D. J.; Stern, A. C.; Baer, M. D.; Levin, Y.; Mundy, C. J. Simulation and Theory of Ions at Atmospherically Relevant Aqueous Liquid-Air Interfaces Annu. Rev. Phys. Chem. 2013, 64, 339-359 10.1146/annurev-physchem-040412-110049
4. Smith, D. E.; Dang, L. X. Computer Simulations of NaCl Association in Polarizable Water J. Chem. Phys. 1994, 100, 3757-3766 10.1063/1.466363
5. Omta, A. W.; Kropman, M. F.; Woutersen, S.; Bakker, H. J. Negligible Effect of Ions on the Hydrogen-Bond Structure in Liquid Water Science 2003, 301, 347-349 10.1126/science.1084801
6. +(aq) from MD Simulations J. Phys. Chem. B 2003, 107, 4470-4477 10.1021/jp027230f
7. Kropman, M. F.; Bakker, H. J. Effect of Ions on the Vibrational Relaxation of Liquid Water J. Am. Chem. Soc. 2004, 126, 9135-9141 10.1021/ja039147r
8. Smith, J. D.; Saykally, R. J.; Geissler, P. L. The Effects of Dissolved Halide Anions on Hydrogen Bonding in Liquid Water J. Am. Chem. Soc. 2007, 129, 13847-13856 10.1021/ja071933z
9. Park, S.; Fayer, M. Hydrogen Bond Dynamics in Aqueous NaBr Solutions Proc. Natl. Acad. Sci. U. S. A. 2007, 104, 16731-16738 10.1073/pnas.0707824104
10. Fayer, M. D.; Moilanen, D. E.; Wong, D.; Rosenfeld, D. E.; Fenn, E. E.; Park, S. Water Dynamics in Salt Solutions Studied with Ultrafast Two-Dimensional Infrared (2D IR) Vibrational Echo Spectroscopy Acc. Chem. Res. 2009, 42, 1210-1219 10.1021/ar900043h
11. + in Simple Polarizable Ion-Ligating Systems J. Am. Chem. Soc. 2010, 132, 13185-13187 10.1021/ja106197e
12. Tielrooij, K. J.; Garcia-Araez, N.; Bonn, M.; Bakker, H. J. Cooperativity in Ion Hydration Science 2010, 328, 1006-1009 10.1126/science.1183512
13. Funkner, S.; Niehues, G.; Schmidt, D. A.; Heyden, M.; Schwaab, G.; Callahan, K. M.; Tobias, D. J.; Havenith, M. Watching the Low-Frequency Motions in Aqueous Salt Solutions: The Terahertz Vibrational Signatures of Hydrated Ions J. Am. Chem. Soc. 2012, 134, 1030-1035 10.1021/ja207929u
14. Geissler, P. L. Water Interfaces, Solvation, and Spectroscopy Annu. Rev. Phys. Chem. 2013, 64, 317-337 10.1146/annurev-physchem-040412-110153
15. Hassanali, A. A.; Cuny, J.; Verdolino, V.; Parrinello, M. Aqueous Solutions: State of the Art in Ab Initio Molecular Dynamics Philos. Trans. R. Soc., A 2014, 372, 20120482 10.1098/rsta.2012.0482
16. Jungwirth, P.; Tobias, D. J. Specific Ion Effects at the Air/Water Interface Chem. Rev. 2006, 106, 1259-1281 10.1021/cr0403741
17. Lamoureux, G.; Roux, B. Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field J. Phys. Chem. B 2006, 110, 3308-3322 10.1021/jp056043p
18. Warshel, A.; Kato, M.; Pisliakov, A. V. Polarizable Force Fields: History, Test Cases, and Prospects J. Chem. Theory Comput. 2007, 3, 2034-2045 10.1021/ct700127w
19. Peng, T.; Chang, T.-M.; Sun, X.; Nguyen, A. V.; Dang, L. X. Development of Ions-TIP4P-Ew Force Fields for Molecular Processes in Bulk and at the Aqueous Interface Using Molecular Simulations J. Mol. Liq. 2012, 173, 47-54 10.1016/j.molliq.2012.05.023
20. Shi, Y.; Xia, Z.; Zhang, J.; Best, R.; Wu, C.; Ponder, J. W.; Ren, P. Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins J. Chem. Theory Comput. 2013, 9, 4046-4063 10.1021/ct4003702
21. Kiss, P. T.; Baranyai, A. A New Polarizable Force Field for Alkali and Halide Ions J. Chem. Phys. 2014, 141, 114501 10.1063/1.4895129
22. Kohagen, Miriam; Pluhařová, Eva; Mason, Philip E.; Jungwirth, Pavel Exploring Ion-Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering J. Phys. Chem. Lett. 2015, 6, 1563-1567 10.1021/acs.jpclett.5b00060
23. Robertson, W. H.; Johnson, M. A. Molecular Aspects of Halide Ion Hydration: The Cluster Approach Annu. Rev. Phys. Chem. 2003, 54, 173-213 10.1146/annurev.physchem.54.011002.103801
24. Marcus, Y. Effect of Ions on the Structure of Water: Structure Making and Breaking Chem. Rev. 2009, 109, 1346-1370 10.1021/cr8003828
25. Piatkowski, L.; Zhang, Z.; Backus, E. H. G.; Bakker, H. J.; Bonn, M. Extreme Surface Propensity of Halide Ions in Water Nat. Commun. 2014, 5, 4083 10.1038/ncomms5083
26. Migliorati, V.; Sessa, F.; Aquilanti, G.; D'Angelo, P. Unraveling Halide Hydration: A High Dilution Approach J. Chem. Phys. 2014, 141, 044509 10.1063/1.4890870
27. 2 (X = F, Cl, Br, I) Clusters J. Phys. Chem. A 1999, 103, 10665-10669 10.1021/jp991963r
28. Cabarcos, O. M.; Weinheimer, C. J.; Lisy, J. M.; Xantheas, S. S. Microscopic Hydration of the Fluoride Anion J. Chem. Phys. 1999, 110, 5-8 10.1063/1.478075
29. 2O [X= Cl, Br, and I] Binary Complexes J. Phys. Chem. A 2010, 114, 1556-1568 10.1021/jp9088782
30. Wolke, C. T.; Menges, F. S.; Tötsch, N.; Gorlova, O.; Fournier, J. A.; Weddle, G. H.; Johnson, M. A.; Heine, N.; Esser, T. K.; Knorke, H. et al. Thermodynamics of Water Dimer Dissociation in the Primary Hydration Shell of the Iodide Ion with Temperature-Dependent Vibrational Predissociation Spectroscopy J. Phys. Chem. A 2015, 119, 1859-1866 10.1021/jp510250n
31. Kistenmacher, H.; Popkie, H.; Clementi, E. Study of the Structure of Molecular Complexes. II. Energy Surfaces for a Water Molecule in the Field of a Sodium or Potassium Cation J. Chem. Phys. 1973, 58, 1689-1699 10.1063/1.1679414
32. Xantheas, S. S. Quantitative Description of Hydrogen Bonding in Chloride-Water Clusters J. Phys. Chem. 1996, 100, 9703-9713 10.1021/jp960779s
33. n=1-4 [X = F, Cl, Br, I] Clusters J. Chem. Phys. 2000, 113, 5259-5272 10.1063/1.1290016
34. Neogi, S. G.; Chaudhury, P. Structure and Spectroscopic Aspects of Water-Halide Ion Clusters: A Study Based on a Conjunction of Stochastic and Quantum Chemical Methods J. Comput. Chem. 2013, 34, 471-491 10.1002/jcc.23156
35. 2 Cluster J. Phys. Chem. A 1999, 103, 3351-3355 10.1021/jp984248a
36. 2O Using a New Full Dimensional Ab Initio Potential Surface and Dipole Moment Surface J. Chem. Phys. 2006, 125, 133206 10.1063/1.2209675
37. 2 J. Phys. Chem. Lett. 2013, 4, 2964-2969 10.1021/jz4013867
38. 2O) Complex Spectrochim. Acta, Part A 2014, 119, 59-62 10.1016/j.saa.2013.04.076
39. Werhahn, J. C.; Akase, D.; Xantheas, S. S. Universal Scaling of Potential Energy Functions Describing Intermolecular Interactions. II. The Halide-Water and Alkali Metal-Water Interactions J. Chem. Phys. 2014, 141, 064118 10.1063/1.4891820
40. Wick, C. D.; Dang, L. X.; Jungwirth, P. Simulated Surface Potentials at the Vapor-Water Interface for the KCl Aqueous Electrolyte Solution J. Chem. Phys. 2006, 125, 024706 10.1063/1.2218840
41. Wick, C. D.; Kuo, I.-F. W.; Mundy, C. J.; Dang, L. X. The Effect of Polarizability for Understanding the Molecular Structure of Aqueous Interfaces J. Chem. Theory Comput. 2007, 3, 2002-2010 10.1021/ct700098z
42. Marenich, A. V.; Olson, R. M.; Chamberlin, A. C.; Cramer, C. J.; Truhlar, D. G. Polarization Effects in Aqueous and Nonaqueous Solutions J. Chem. Theory Comput. 2007, 3, 2055-2067 10.1021/ct7001539
43. Wick, C. D.; Xantheas, S. S. Computational Investigation of the First Solvation Shell Structure of Interfacial and Bulk Aqueous Chloride and Iodide Ions J. Phys. Chem. B 2009, 113, 4141-4146 10.1021/jp806782r
44. Wick, C. D. Electrostatic Dampening Dampens the Anion Propensity for the Air-Water Interface J. Chem. Phys. 2009, 131, 084715 10.1063/1.3213012
45. Guàrdia, E.; Skarmoutsos, I.; Masia, M. On Ion and Molecular Polarization of Halides in Water J. Chem. Theory Comput. 2009, 5, 1449-1453 10.1021/ct900096n
46. Yu, H.; Whitfield, T. W.; Harder, E.; Lamoureux, G.; Vorobyov, I.; Anisimov, V. M.; MacKerell, A. D.; Roux, B. Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field J. Chem. Theory Comput. 2010, 6, 774-786 10.1021/ct900576a
47. Caleman, C.; Hub, J. S.; van Maaren, P. J.; van der Spoel, D. Atomistic Simulation of Ion Solvation in Water Explains Surface Preference of Halides Proc. Natl. Acad. Sci. U. S. A. 2011, 108, 6838-6842 10.1073/pnas.1017903108
48. Sun, L.; Li, X.; Tu, Y.; Agren, H. Origin of Ion Selectivity at the Air/Water Interface Phys. Chem. Chem. Phys. 2015, 17, 4311-4318 10.1039/C4CP03338H
49. 4 Aqueous Solutions J. Phys. Chem. B 2000, 104, 585-590 10.1021/jp992223l
50. Liu, D.; Ma, G.; Levering, L. M.; Allen, H. C. Vibrational Spectroscopy of Aqueous Sodium Halide Solutions and Air-Liquid Interfaces: Observation of Increased Interfacial Depth J. Phys. Chem. B 2004, 108, 2252-2260 10.1021/jp036169r
51. Petersen, P. B.; Saykally, R. J. On the Nature of Ions at the Liquid Surface Annu. Rev. Phys. Chem. 2006, 57, 333-364 10.1146/annurev.physchem.57.032905.104609
52. Shen, Y. R.; Ostroverkhov, V. Sum-Frequency Vibrational Spectroscopy on Water Interfaces: Polar Orientation of Water Molecules at Interfaces Chem. Rev. 2006, 106, 1140-1154 10.1021/cr040377d
53. Babin, V.; Leforestier, C.; Paesani, F. Development of a "First Principles"i Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient J. Chem. Theory Comput. 2013, 9, 5395-5403 10.1021/ct400863t
54. Babin, V.; Medders, G. R.; Paesani, F. Development of a "First Principles"i Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters J. Chem. Theory Comput. 2014, 10, 1599-1607 10.1021/ct500079y
55. Medders, G. R.; Babin, V.; Paesani, F. Development of a "First-Principles"i Water Potential with Flexible Monomers. III. Liquid Phase Properties J. Chem. Theory Comput. 2014, 10, 2906-2910 10.1021/ct5004115
56. Medders, G. R.; Paesani, F. Infrared and Raman Spectroscopy of Liquid Water through "First-Principles"i Many-Body Molecular Dynamics J. Chem. Theory Comput. 2015, 11, 1145-1154 10.1021/ct501131j
57. Burnham, C. J.; Anick, D. J.; Mankoo, P. K.; Reiter, G. F. The Vibrational Proton Potential in Bulk Liquid Water and Ice J. Chem. Phys. 2008, 128, 154519 10.1063/1.2895750
58. Partridge, H.; Schwenke, D. W. The Determination of an Accurate Isotope Dependent Potential Energy Surface for Water from Extensive Ab Initio Calculations and Experimental Data J. Chem. Phys. 1997, 106, 4618-4639 10.1063/1.473987
59. Babin, V.; Paesani, F. The Curious Case of the Water Hexamer: Cage vs. Prism Chem. Phys. Lett. 2013, 580, 1-8 10.1016/j.cplett.2013.06.041
60. Medders, G. R.; Götz, A. W.; Morales, M. A.; Paesani, F. On the Representation of Many-Body Interactions in Water J. Chem. Phys. 2015, 143, 104102 10.1063/1.4930194
61. Tang, K. T.; Toennies, J. P. An Improved Simple Model for the van der Waals Potential Based on Universal Damping Functions for the Dispersion Coefficients J. Chem. Phys. 1984, 80, 3726-3741 10.1063/1.447150
62. Adler, T. B.; Knizia, G.; Werner, H.-J. A Simple and Efficient CCSD(T)-F12 Approximation J. Chem. Phys. 2007, 127, 221106 10.1063/1.2817618
63. Knizia, G.; Adler, T. B.; Werner, H.-J. Simplified CCSD(T)-F12 Methods: Theory and Benchmarks J. Chem. Phys. 2009, 130, 054104 10.1063/1.3054300
64. Góra, U.; Podeszwa, R.; Cencek, W.; Szalewicz, K. Interaction Energies of Large Clusters from Many-Body Expansion J. Chem. Phys. 2011, 135, 224102 10.1063/1.3664730
65. Hill, J. G.; Peterson, K. A.; Knizia, G.; Werner, H.-J. Extrapolating MP2 and CCSD Explicitly Correlated Correlation Energies to the Complete Basis Set Limit with First and Second Row Correlation Consistent Basis Sets J. Chem. Phys. 2009, 131, 194105 10.1063/1.3265857
66. Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; et al., MOLPRO, Version 2012.1, A Package of Ab Initio Programs. 2012.
67. Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M. Molpro: A General-Purpose Quantum Chemistry Program Package Wiley Interdisciplinary Reviews: Computational Molecular Science 2012, 2, 242-253 10.1002/wcms.82
68. Dunning, T. H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023 10.1063/1.456153
69. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions J. Chem. Phys. 1992, 96, 6796-6806 10.1063/1.462569
70. Woon, D. E.; Dunning, T. H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. IV. Calculation of Static Electrical Response Properties J. Chem. Phys. 1994, 100, 2975-2988 10.1063/1.466439
71. Peterson, K. A.; Figgen, D.; Goll, E.; Stoll, H.; Dolg, M. Systematically Convergent Basis Sets with Relativistic Pseudopotentials. II. Small-Core Pseudopotentials and Correlation Consistent Basis Sets for the Post-d Group 16-18 Elements J. Chem. Phys. 2003, 119, 11113-11123 10.1063/1.1622924
72. Peterson, K. A.; Shepler, B. C.; Figgen, D.; Stoll, H. On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions J. Phys. Chem. A 2006, 110, 13877-13883 10.1021/jp065887l
73. Mas, E. M.; Szalewicz, K.; Bukowski, R.; Jeziorski, B. Pair Potential for Water from Symmetry-Adapted Perturbation Theory J. Chem. Phys. 1997, 107, 4207-4218 10.1063/1.474795
74. - J. Chem. Phys. 1998, 108, 3863-3870 10.1063/1.475789
75. - J. Chem. Phys. 2012, 136, 044509 10.1063/1.3678294
76. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; et al., Gaussian 09, Revision D.01; Gaussian Inc.: Wallingford, CT, 2009.
77. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104 10.1063/1.3382344
78. Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the Damping Function in Dispersion Corrected Density Functional Theory J. Comput. Chem. 2011, 32, 1456-1465 10.1002/jcc.21759
79. Medders, G. R.; Babin, V.; Paesani, F. A Critical Assessment of Two-Body and Three-Body Interactions in Water J. Chem. Theory Comput. 2013, 9, 1103-1114 10.1021/ct300913g
80. Eastman, P.; Pande, V. OpenMM: A Hardware-Independent Framework for Molecular Simulations Comput. Sci. Eng. 2010, 12, 34 10.1109/MCSE.2010.27
81. Brooks, B. R.; Brooks, C. L.; Mackerell, A. D.; Nilsson, L.; Petrella, R. J.; Roux, B.; Won, Y.; Archontis, G.; Bartels, C.; Boresch, S. et al. CHARMM: The Biomolecular Simulation Program J. Comput. Chem. 2009, 30, 1545-1614 10.1002/jcc.21287