Graphitic carbon-water nonbonded interaction parameters

Journal of Physical Chemistry B

Volumn 117, Issue 29, 2013, Pages 8802-8813

  Wu, Yanbin ^a   Aluru, N R ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; INTERACTION ENERGIES; INTERACTION PARAMETERS; NONBONDED INTERACTION; PERTURBATION THEORY; POLYCYCLIC AROMATIC HYDROCARBON (PAH); RADIAL BREATHING MODE; RANDOM-PHASE APPROXIMATION;

CALCULATIONS; CONTACT ANGLE; EXPERIMENTS; FORECASTING; GRAPHENE; POLYCYCLIC AROMATIC HYDROCARBONS;

FREQUENCY SHIFT KEYING;

CARBON; POLYCYCLIC AROMATIC HYDROCARBON; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; QUANTUM THEORY;

CARBON; MODELS, CHEMICAL; POLYCYCLIC HYDROCARBONS, AROMATIC; QUANTUM THEORY; WATER;

EID: 84880849735     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp402051t     Document Type: Article

References (93)

1. Ghosh, S.; Sood, A. K.; Kumar, N. Carbon Nanotube Flow Sensors Science 2003, 299, 1042-1044
2. Nguyen, C. V.; Delzeit, L.; Cassell, A. M.; Li, J.; Han, J.; Meyyappan, M. Preparation of Nucleic Ccid Functionalized Carbon Nanotube Arrays Nano Lett. 2002, 2, 1079-1081
3. Holt, J. K.; Park, H. G.; Wang, Y. M.; Stadermann, M.; Artyukhin, A. B.; Grigoropoulos, C. P.; Noy, A.; Bakajin, O. Fast Mass Transport Through Sub-2-nanometer Carbon Nanotubes Science 2006, 312, 1034-1037
4. Majumder, M.; Chopra, N.; Andrews, R.; Hinds, B. J. Nanoscale Hydrodynamics-Enhanced Flow in Carbon Nanotubes Nature 2005, 438, 44-44
5. Hummer, G.; Rasaiah, J.; Noworyta, J. Water Conduction through the Hydrophobic Channel of a Carbon Nanotube Nature 2001, 414, 188-190
6. Werder, T.; Walther, J.; Jaffe, R.; Halicioglu, T.; Koumoutsakos, P. On the Water-carbon Interaction for Use in Molecular Dynamics Simulations of Graphite and Carbon Nanotubes J. Phys. Chem. B 2003, 107, 1345-1352
7. Joseph, S.; Aluru, N. R. Why Are Carbon Nanotubes Fast Transporters of Water? Nano Lett. 2008, 8, 452-458
8. Suk, M. E.; Aluru, N. R. Water Transport Through Ultrathin Graphene J. Phys. Chem. Lett. 2010, 1, 1590-1594
9. Waghe, A.; Rasaiah, J.; Hummer, G. Filling and Emptying Kinetics of Carbon Nanotubes in Water J. Chem. Phys. 2002, 117, 10789-10795
10. Won, C. Y.; Joseph, S.; Aluru, N. R. Effect of Quantum Partial Charges on the Structure and Dynamics of Water in Single-walled Carbon Nanotubes J. Chem. Phys. 2006, 125, 114701
11. Noon, W. H.; Ausman, K. D.; Smalley, R. E.; Ma, J. P. Helical Ice-sheets inside Carbon Nanotubes in the Physiological Condition Chem. Phys. Lett. 2002, 355, 445-448
12. Gordillo, M. C.; Martí, J. Hydrogen Bond Structure of Liquid Water Confined in Nanotubes Chem. Phys. Lett. 2000, 329, 341-345
13. Scocchi, G.; Sergi, D.; D'Angelo, C.; Ortona, A. Wetting and Contact-line Effects for Spherical and Cylindrical Droplets on Graphene Layers: A Comparative Molecular-dynamics Investigation. Phys. Rev. E 2011, 84
14. Marković, N.; Andersson, P. U.; NaÌŠgaÌ Šrd, M. B.; Pettersson, J. B. C. Scattering of Water from Graphite: Simulations and Experiments Chem. Phys. 1999, 247, 413-430
15. Bukowski, R.; Szalewicz, K.; Groenenboom, G.; van der Avoird, A. Predictions of the Properties of Water from First Principles Science 2007, 315, 1249
16. Pascal, T.; Karasawa, N.; Goddard, W., III. Quantum Mechanics Based Force Field for Carbon (QMFF-Cx) Validated to Reproduce the Mechanical and Thermodynamics Properties of Graphite J. Chem. Phys. 2010, 133, 134114
17. Chiu, S.; Pandit, S.; Scott, H.; Jakobsson, E. An Improved United Atom Force Field for Simulation of Mixed Lipid Bilayers J. Phys. Chem. B 2009, 113, 2748-2763
18. Pertsin, A.; Grunze, M. Water-graphite Interaction and Behavior of Water Near the Graphite Surface J. Phys. Chem. B 2004, 108, 1357-1364
19. Feller, D.; Jordan, K. D. Estimating the Strength of the Water/Single-layer Graphite Interaction J. Phys. Chem. A 2000, 104, 9971-9975
20. Pertsin, A.; Grunze, M. Water as a Lubricant for Graphite: A Computer Simulation Study J. Chem. Phys. 2006, 125, 114707
21. Karapetian, K.; Jordan, K. D. In Water in Confining Geometries; Buch, V.; Devlin, J. P., Eds.; Springer: Berlin, 2003; pp 139-150.
22. Sudiarta, I. W.; Geldart, D. J. Interaction Energy of a Water Molecule with a Single-layer Graphitic Surface Modeled by Hydrogen- and Fluorine-terminated Clusters J. Phys. Chem. A 2006, 110, 10501-6
23. Cabaleiro-Lago, E. M.; Carrazana-García, J. A.; Rodríguez-Otero, J. Study of the Interaction between Water and Hydrogen Sulfide with Polycyclic Aromatic Hydrocarbons J. Chem. Phys. 2009, 130, 234307
24. Ma, J.; Michaelides, A.; Alfè, D.; Schimka, L.; Kresse, G.; Wang, E. Adsorption and Diffusion of Water on Graphene from First Principles. Phys. Rev. B 2011, 84, 033402
25. Jenness, G. R.; Karalti, O.; Jordan, K. D. Benchmark Calculations of Water-acene Interaction Energies: Extrapolation to the Water-graphene Limit and Assessment of Dispersion-corrected DFT Methods Phys. Chem. Chem. Phys. 2010, 12, 6375-81
26. Rubĕs, M.; Nachtigall, P.; Vondrášek, J.; Bludský, O. Structure and Stability of the Water-graphite Complexes J. Phys. Chem. C 2009, 113, 8412-8419
27. Li, H.; Zeng, X. C. Wetting and Interfacial Properties of Water Nanodroplets in Contact with Graphene and Monolayer Boron-nitride Sheets ACS Nano 2012, 6, 2401-2409
28. Voloshina, E.; Usvyat, D.; Schütz, M.; Dedkov, Y.; Paulus, B. On the Physisorption of Water on Graphene: a CCSD(T) Study Phys. Chem. Chem. Phys. 2011, 13, 12041-7
29. Jenness, G. R.; Jordan, K. D. DF-DFT-SAPT Investigation of the Interaction of a Water Molecule to Coronene and Dodecabenzocoronene: Implications for the Water-Graphite Interaction J. Phys. Chem. C 2009, 113, 10242-10248
30. Longhurst, M.; Quirke, N. The Environmental Effect on the Radial Breathing Mode of Carbon Nanotubes. II. Shell Model Approximation for Internally and Externally Adsorbed Fluids J. Chem. Phys. 2006, 125, 184705
31. Weast, R.; Astle, M.; Beyer, W. CRC Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, 1988; Vol. 69
32. Benedict, W. S.; Gailar, N.; Plyler, E. K. Rotation-vibration Spectra of Deuterated Water Vapor J. Chem. Phys. 1956, 24, 1139-1165
33. Hill, J. G.; Platts, J. A. Spin-component Scaling Methods for Weak and Stacking Interactions J. Chem. Theory Comput. 2007, 3, 80-85
34. Jurec̆ka, P.; Šponer, J.; Černy, J.; Hobza, P. Benchmark Database of Accurate (MP2 and CCSD(T) Complete Basis Set Limit) Interaction Energies of Small Model Complexes, DNA Base Pairs, and Amino Acid Pairs Phys. Chem. Chem. Phys. 2006, 8, 1985-93
35. Boys, S. F.; Bernardi, F. The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors Mol. Phys. 1970, 19, 553-566
36. Halkier, A.; Helgaker, T.; Jørgensen, P.; Klopper, W.; Olsen, J. Basis-set Convergence of the Energy in Molecular Hartree-Fock Calculations Chem. Phys. Lett. 1999, 302, 437-446
37. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. Electron-affinities of the 1st-row Atoms Revisited-Systematic Basis-sets and Wave-functions J. Chem. Phys. 1992, 96, 6796-6806
38. Jurec̆ka, P.; Hobza, P. On the Convergence of the (dECCSD(T)-dEMP2) Term for Complexes with Multiple H-bonds Chem. Phys. Lett. 2002, 365, 89-94
39. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
40. Sun, H. COMPASS: An ab Initio Force-field Optimized for Condensed-phase Applications-Overview with Details on Alkane and Benzene Compounds J. Phys. Chem. B 1998, 102, 7338-7364
41. Maple, J. R.; Dinur, U.; Hagler, A. T. Derivation of Force-fields for Molecular Mechanics and Dynamics from ab Initio Energy Surfaces Proc. Natl. Acad. Sci. 1988, 85, 5350-5354
42. Heinz, H.; Vaia, R. A.; Farmer, B. L.; Naik, R. R. Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals using 12-6 and 9-6 Lennard-Jones Potentials J. Phys. Chem. C 2008, 112, 17281-17290
43. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. CHARMM-A Program for Macromolecular Energy, Minimization, and Dynamics Calculations J. Comput. Chem. 1983, 4, 187-217
44. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. A 2nd Generation Force-Field for the Simulation of Proteins, Nucleic-acids, and Organic-molecules J. Am. Chem. Soc. 1995, 117, 5179-5197
45. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. Development and Testing of the OPLS All-atom Force Field on Conformational Energetics and Properties of Organic Liquids J. Am. Chem. Soc. 1996, 118, 11225-11236
46. van Gunsteren, W.; Billeter, S.; Eising, A.; Hnenberger, P.; Krger, P.; Mark, A.; Scott, W.; Tironi, I. The GROMOS Manual and User Guide; vdf Hochschulverlag AG: Zürich, Switzerland, 1996.
47. Wu, Y.; Joseph, S.; Aluru, N. R. Effect of Cross-linking on the Diffusion of Water, Ions, and Small Molecules in Hydrogels J. Phys. Chem. B 2009, 113, 3512-20
48. Berendsen, H.; Grigera, J.; Straatsma, T. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91, 6269-6271
49. Chiu, S. W.; Subramaniam, S.; Jakobsson, E. Simulation Study of a Gramicidin/lipid Bilayer System in Excess Water and Lipid. I. Structure of the Molecular Complex Biophys. J. 1999, 76, 1929-1938
50. Miyamoto, S.; Kollman, P. A. SETTLE-An Analytical Version of the SHAKE and RATTLE Algorithm for Rigid Water Models J. Comput. Chem. 1992, 13, 952-962
51. Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. C. Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes J. Comput. Phys. 1977, 23, 327-341
52. Lindahl, E.; Hess, B.; van der Spoel, D. GROMACS 3.0: A Package for Molecular Simulation and Trajectory Analysis J. Mol. Model. 2001, 7, 306-317
53. Hockney, R. W.; Goel, S. P.; Eastwood, J. W. Quiet High-Resolution Computer Models of a Plasma J. Comput. Phys. 1974, 14, 148-158
54. Nosé, S. A Molecular Dynamics Method for Simulations in the Canonical Ensemble Mol. Phys. 2002, 100, 191-198
55. Hoover, W. G. Canonical Dynamics: Equilibrium Phase-space Distributions Phys. Rev. A 1985, 31, 1695-1697
56. Stuart, S. J.; Tutein, A. B.; Harrison, J. A. A Reactive Potential for Hydrocarbons with Intermolecular Interactions J. Chem. Phys. 2000, 112, 6472-6486
57. Plimpton, S. Fast Parallel Algorithms for Short-range Molecular-dynamics J. Comput. Phys. 1995, 117, 1-19
58. Verlet, L. Computer Experiments on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules Phys. Rev. 1967, 159, 98-103
59. Parrinello, M.; Rahman, A. Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method J. Appl. Phys. 1981, 52, 7182-7190
60. Longhurst, M.; Quirke, N. The Environmental Effect on the Radial Breathing Mode of Carbon Nanotubes in Water J. Chem. Phys. 2006, 124, 234708
61. Kairys, V.; Jensen, J. H. Evaluation of the Charge Penetration Energy between Non-orthogonal Molecular Orbitals Using the Spherical Gaussian Overlap Approximation Chem. Phys. Lett. 1999, 315, 140-144
62. Stone, A. J. Distributed Multipole Analysis: Stability for Large Basis Sets J. Chem. Theory Comput. 2005, 1, 1128-1132
63. Dang, L. X.; Chang, T. M. Molecular Dynamics Study of Water Clusters, Liquid, and Liquid-vapor Interface of Water with Many-body Potentials J. Chem. Phys. 1997, 106, 8149-8159
64. Schyman, P.; Jorgensen, W. L. Exploring Adsorption of Water and Ions on Carbon Surfaces Using a Polarizable Force Field J Phys. Chem. Lett. 2013, 4, 468-474
65. Neria, E.; Fischer, S.; Karplus, M. Simulation of Activation Free Energies in Molecular Systems J. Chem. Phys. 1996, 105, 1902-1921
66. Cicero, G.; Grossman, J. C.; Schwegler, E.; Gygi, F.; Galli, G. Water Confined in Nanotubes and between Graphene Sheets: A First Principle Study J. Am. Chem. Soc. 2008, 130, 1871-8
67. Kaukonen, M.; Gulans, A.; Havu, P.; Kauppinen, E. Lennard-Jones Parameters for Small Diameter Carbon Nanotubes and Water for Molecular Mechanics Simulations from van der Waals Density Functional Calculations J. Comput. Chem. 2012, 33, 652-658
68. Lundgren, M.; Allan, N. L.; Cosgrove, T.; George, N. Wetting of Water and Water/ethanol Droplets on a Non-polar Surface: A Molecular Dynamics Study Langmuir 2002, 18, 10462-10466
69. Leroy, F.; Müller-Plathe, F. Solid-liquid Surface Free Energy of Lennard-Jones Liquid on Smooth and Rough Surfaces Computed by Molecular Dynamics using the Phantom-wall Method J. Chem. Phys. 2010, 133, 044110
70. Sendner, C.; Horinek, D.; Bocquet, L.; Netz, R. R. Interfacial Water at Hydrophobic and Hydrophilic Surfaces: Slip, Viscosity, and Diffusion Langmuir 2009, 25, 10768-10781
71. Wang, J. Y.; Betelu, S.; Law, B. M. Line Tension Approaching a First-Order Wetting Transition: Experimental Results from Contact Angle Measurements. Phys. Rev. E 2001, 63
72. Taylor, J. An Introduction to Error Analysis: the Study of Uncertainties in Physical Measurements; University Science Books: 1997.
73. Zangi, R.; Berne, B. J. Temperature Dependence of Dimerization and Dewetting of Large-Scale Hydrophobes: A Molecular Dynamics Study J. Phys. Chem. B 2008, 112, 8634-8644
74. Cruz-Chu, E. R.; Aksimentiev, A.; Schulten, K. Water-silica Force Field for Simulating Nanodevices J. Phys. Chem. B 2006, 110, 21497-21508
75. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of Simple Potential Functions for Simulating Liquid Water J. Chem. Phys. 1983, 79, 926-935
76. Mahoney, M. W.; Jorgensen, W. L. A Five-site Model for Liquid Water and the Reproduction of the Density Anomaly by Rigid, Nonpolarizable Potential Functions J. Chem. Phys. 2000, 112, 8910
77. Fowkes, F.; Harkins, W. The State of Monolayers Adsorbed at the Interface Solid-aqueous Solution J. Am. Chem. Soc. 1940, 62, 3377-3386
78. Morcos, I. On Contact Angle and Dispersion Energy of the Cleavage Graphite/water System J. Colloid Interface Sci. 1970, 34, 469-471
79. Wang, S.; Zhang, Y.; Abidi, N.; Cabrales, L. Wettability and Surface Free Energy of Graphene Films Langmuir 2009, 25, 11078-11081
80. Shin, Y.; Wang, Y.; Huang, H.; Kalon, G.; Wee, A.; Shen, Z.; Bhatia, C.; Yang, H. Surface-energy Engineering of Graphene Langmuir 2010, 26, 3798-3802
81. Schrader, M. Ultrahigh Vacuum Techniques in the Measurement of Contact Angles. IV. Water on Graphite (0001) J. Phys. Chem. 1975, 79, 2508-2515
82. Schrader, M. Ultrahigh-vacuum Techniques in the Measurement of Contact Angles. 5. LEED Study of the Effect of Structure on the Wettability of Graphite J. Phys. Chem. 1980, 84, 2774-2779
83. Siepmann, J. I.; Karaborni, S.; Smit, B. Simulating the Critical-behavior of Complex Fluids Nature 1993, 365, 330-332
84. Jishi, R. A.; Venkataraman, L.; Dresselhaus, M. S.; Dresselhaus, G. Phonon Modes in Carbon Nanotubules Chem. Phys. Lett. 1993, 209, 77-82
85. Bandow, S.; Asaka, S.; Saito, Y.; Rao, A. M.; Grigorian, L.; Richter, E.; Eklund, P. C. Effect of the Growth Temperature on the Diameter Distribution and Chirality of Single-wall Carbon Nanotubes Phys. Rev. Lett. 1998, 80, 3779-3782
86. Izard, N.; Riehl, D.; Anglaret, E. Exfoliation of Single-wall Carbon Nanotubes in Aqueous Surfactant Suspensions: A Raman Study Phys. Rev. B 2005, 71, 195417
87. Bachilo, S. M.; Strano, M. S.; Kittrell, C.; Hauge, R. H.; Smalley, R. E.; Weisman, R. B. Structure-assigned Optical Spectra of Single-walled Carbon Nanotubes Science 2002, 298, 2361-2366
88. He, K. T.; Wood, J. D.; Doidge, G. P.; Pop, E.; Lyding, J. W. Scanning Tunneling Microscopy Study and Nanomanipulation of Graphene-coated Water on Mica Nano Lett. 2012, 12, 2665-2672
89. Schluter, M.; Lannoo, M.; Needels, M.; Baraff, G.; Tomĺć nek, D. Electron-phonon Coupling and Superconductivity in Alkali-intercalated C60 Solid Phys. Rev. Lett. 1992, 68, 526-529
90. Steele, W. The Interaction of Gases with Solid Surfaces; Pergamon Press: Oxford, U.K., 1974.
91. Martí, J.; Guàrdia, E.; Padró, J. A. Dielectric-properties and Infrared-spectra of Liquid Water-Influence of the Dynamic Cross Correlations J. Chem. Phys. 1994, 101, 10883-10891
92. Bojan, M. J.; Steele, W. A. Interactions of Diatomic Molecules with Graphite Langmuir 1987, 3, 1123-1127
93. Cheng, A.; Steele, W. A. Computer-simulation of Ammonia on Graphite. I. Low-temperature Structure of Monolayer and Bilayer Films J. Chem. Phys. 1990, 92, 3858-3866