Molecular simulation of interfacial mechanics for solvent exfoliation of graphene from graphite

Carbon

Volumn 55, Issue , 2013, Pages 350-360

  Fu, Cuili ^a   Yang, Xiaoning ^a  

^a NANJING TECH UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ATTRACTIVE FORCE; DRIVING FORCES; GRAPHENE PLANE; GRAPHENE SHEETS; INTERFACIAL FORCES; INTERFACIAL MECHANICS; INTERFACIAL STRUCTURES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; N-METHYLPYRROLIDONE; SIMULATED SYSTEM; SOLVENT CONDITIONS; SOLVENT MEDIA; SOLVENT MOLECULES;

DIMETHYL SULFOXIDE; GRAPHITE; MOLECULAR DYNAMICS; MONOLAYERS; ORGANIC SOLVENTS; SOLVENTS;

GRAPHENE;

EID: 84873405166     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2012.12.083     Document Type: Article

References (54)

1. F. Schedin, A.K. Geim, S.V. Morozov, E.W. Hill, P. Blake, and M.I. Katsnelson Detection of individual gas molecules adsorbed on graphene Nat Mater 6 9 2007 652 655
2. J.S. Bunch, A.M. van der Zande, S.S. Verbridge, I.W. Frank, D.M. Tanenbaum, and J.M. Parpia Electromechanical resonators from graphene sheets Science 315 5811 2007 490 493
3. S. Patchkovskii, J.S. Tse, S.N. Yurchenko, L. Zhechkov, T. Heine, and G. Seifert Graphene nanostructures as tunable storage media for molecular hydrogen PNAS 102 30 2005 10439 10444
4. K.I. Bolotin, K.J. Sikes, Z. Jiang, M. Klima, G. Fudenberg, and J. Hone Ultrahigh electron mobility in suspended graphene Solid State Commun 146 9-10 2008 351 355
5. C.G. Lee, X.D. Wei, J.W. Kysar, and J. Hone Measurement of the elastic properties and intrinsic strength of monolayer graphene Science 321 5887 2008 385 388
6. A.K. Geim Graphene: status and prospects Science 324 5934 2009 1530 1534
7. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, and S.V. Dubonos Electric field effect in atomically thin carbon films Science 306 5696 2004 666 669
8. H. Huang, W. Chen, S. Chen, and A.T.S. Wee Bottom-up growth of epitaxial graphene on 6H-SiC (0001) ACS Nano 2 12 2008 2513 2518
9. D.A. Dikin, S. Stankovich, E.J. Zimney, R.D. Piner, G.H.B. Dommett, and G. Evmenenko Preparation and characterization of graphene oxide paper Nature 448 7152 2007 457 460
10. P.W. Sutter, J.I. Flege, and E.A. Sutter Epitaxial graphene on ruthenium Nat Mater 7 5 2008 406 411
11. Y. Hernandez, V. Nicolosi, M. Lotya, F.M. Blighe, Z.Y. Sun, and S. De High-yield production of graphene by liquid-phase exfoliation of graphite Nat Nanotechnol 3 9 2008 563 568
12. C. Valles, C. Drummond, H. Saadaoui, C.A. Furtado, M. He, and O. Roubeau Solutions of negatively charged graphene sheets and ribbons J Am Chem Soc 130 47 2008 15802 15804
13. M. Lotya, Y. Hernandez, P.J. King, R.J. Smith, V. Nicolosi, and L.S. Karlsson Liquid phase production of graphene by exfoliation of graphite in surfactant/water solutions J Am Chem Soc 131 10 2009 3611 3620
14. A.B. Bourlinos, V. Georgakilas, R. Zboril, T.A. Steriotis, and A.K. Stubos Liquid-phase exfoliation of graphite towards solubilized graphenes Small 5 16 2009 1841 1845
15. A.O. Neill, U. Khan, P.N. Nirmalraj, J. Boland, and J.N. Coleman Graphene dispersion and exfoliation in low boiling point solvents J Phys Chem C 115 13 2011 5422 5428
16. C.E. Hamilton, J.R. Lomeda, Z.Z. Sun, J.M. Tour, and A.R. Barron High-yield organic dispersions of unfunctionalized graphene Nano Lett 9 10 2009 3460 3462
17. Y. Hernandez, M. Lotya, D. Rickard, S.D. Bergin, and J.N. Coleman Measurement of multicomponent solubility parameters for graphene facilitates solvent discovery Langmuir 26 5 2010 3208 3213
18. J.N. Coleman Liquid-phase exfoliation of nanotubes and graphene Adv Funct Mater 19 23 2009 3680 3695
19. C.J. Shih, S.C. Lin, M.S. Strano, and D. Blankschtein Understanding the stabilization of liquid-phase-exfoliated graphene in polar solvents: molecular dynamics simulations and kinetic theory of colloid aggregation J Am Chem Soc 132 41 2010 14638 14648
20. M.S. Strano, V.C. Moore, M.K. Miller, M.J. Allen, E.H. Haroz, and C. Kittrell The role of surfactant adsorption during ultrasonication in the dispersion of single-walled carbon nanotubes Nanosci Nanotechnol 3 1-2 2003 81 86
21. A.I. Frolov, R.N. Arif, M. Kolar, A.O. Romanova, M.V. Fedorov, and A.G. Rozhin Molecular mechanisms of salt effects on carbon nanotube dispersions in an organic solvent (N-methyl-2-pyrrolidone) Chem Sci 3 2 2012 541 548
22. A.I. Frolov, K. Kirchner, T. Kirchner, and M.V. Fedorov Molecular-scale insights into the mechanisms of ionic liquids interactions with carbon nanotubes Faraday Discuss 154 2012 235 247
23. A. Pertsin, and M. Grunze Water-graphite interaction and behavior of water near the graphite surface J Phys Chem 108 2004 1357
24. M.V. Fedorov, and R.M. Lynden-Bell Probing the neutral graphene-ionic liquid interface: insights from molecular dynamics simulations Phys Chem Chem Phys 14 8 2012 2552 2556
25. A.I. Frolov, A.G. Rozhin, and M.V. Fedorov Ion interactions with the carbon nanotube surfaces in aqueous solutions ChemPhysChem 11 12 2010 2612 2616
26. O.V. Pupysheva, A.A. Farajian, C.R. Knick, A. Zhamu, and B.Z. Jang Modeling direct exfoliation of nanoscale graphene platelets J Phys Chem C 114 49 2010 21083 21087
27. Y. Miyamoto, H. Zhang, and D. Tomanek Photoexfoliation of graphene from graphite: an ab initio study Phys Rev Lett 104 20 2010 208302
28. A. Cheng, and W.A. Steele Computer simulation of ammonia on graphene. I. Low temperature structure of monolayer and bilayer films J Chem Phys 92 1990 3858 3866
29. S.C. Lin, C.J. Shih, M.S. Strano, and D. Blankschtein Molecular insights into the surface morphology, layering structure, and aggregation kinetics of surfactant-stabilized graphene dispersions J Am Chem Soc 133 32 2011 12810 12823
30. H.J.C. Berendsen, J.R. Grigera, and T.P. Straatsma The missing term in effective pair potentials J Phys Chem 91 24 1987 6269 6271
31. S. Senapati A molecular dynamics simulation study of the dimethyl sulfoxide liquid-vapor interface J Chem Phys 117 4 2002 1812 1816
32. W.D. Cornell, P. Cieplak, C.I. Bayly, I.R. Gould, K.M. Merz, and D.M. Ferguson A Second generation force field for the simulation of proteins, nucleic acids, and organic molecules J Am Chem Soc 117 19 1995 5179 5197
33. W.L. Jorgensen, D.S. Maxwell, and J. Tirado-Rives Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids J Am Chem Soc 118 45 1996 11225 11236
34. G.A. Kaminski, and R.A. Friesner Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides J Phys Chem B 105 28 2001 6474 6487
35. S. Aparicio, R. Alcalde, M.J. Davila, B. Garcia, and J.M. Leal Measurements and predictive models for the N-methyl-2-pyrrolidone/water/methanol system J Phys Chem B 112 36 2008 11361 11373
36. Majer V, Svoboda V. Enthalpies of vaporization of organic compounds, IUPAC Chemical Data Series No. 32. Oxford: Blackwell Scientific, Publication; 1985.
37. T.B. Douglas Vapor pressure of methyl sulfoxide from 20° to 50°. Calculation of the heat of vaporization J Am Chem Soc 70 1948 2001 2002
38. Lide DR. CRC Handbook of Chemistry and Physics, CRC press database, version 2.0. CRC Press: Boca Raton, FL; 1996.
39. S. Plimpton Fast parallel algorithms for short-range molecular dynamics J Comput Phys 117 1 1995 1 19
40. Z.J. Xu, X.N. Yang, and Z. Yang A molecular simulation probing of structure and interaction for supramolecular sodium dodecyl sulfate/single-wall carbon nanotube assemblies Nano Lett 10 3 2010 985 991
41. N. Patel, and S.A. Egorov Interactions between sterically stabilized nanoparticles in supercritical fluids: a simulation study J Chem Phys 126 5 2007 054706 (1-7)
42. 2 J Colloid Interface Sci 361 1 2011 1 8
43. G. Ciccotti, M. Ferrario, J.T. Hynes, and R. Kapral Constrained molecular dynamics and the mean potential for an ion pair in a polar solvent Chem Phys 129 2 1989 241 251
44. E. Guardia, R. Rey, and J.A. Padro Potential of mean force by constrained molecular dynamics: a sodium chloride ion-pair in water Chem Phys 155 2 1991 187 195
45. L. Cheng, P. Fenter, K.L. Nagy, M.L. Schlegel, and N.C. Sturchio Molecular-scale density oscillations in water adjacent to a mica surface Phys Rev Lett 87 15 2001 156103 (1-4)
46. G. Cicero, J.C. Grossman, E. Schwegler, F. Gygi, and G. Galli Water confined in nanotubes and between graphene sheets: a first principle study J Am Chem Soc 130 6 2008 1871 1878
47. V. Spiwok, P. Hobza, and J. Rezac Free-energy simulations of hydrogen bonding versus stacking of nucleobases on a graphene surface J Phys Chem C 115 40 2011 19455 19462
48. X. Li, J.Y. Li, M. Eleftheriou, and R.H. Zhou Hydration and dewetting near fluorinated superhydrophobic plates J Am Chem Soc 128 38 2006 12439 12477
49. H. Li, and X.C. Zeng Wetting and interfacial properties of water nanodroplets in contact with graphene and monolayer boron-nitride sheets ACS Nano 6 3 2012 2401 2409
50. T. Werder, J.H. Walther, R.L. Jaffe, T. Halicioglu, and P. Koumoutsakos On the water-carbon interaction for use in molecular dynamics simulations of graphite and carbon nanotubes J Phys Chem B 107 6 2003 1345 1352
51. N. Choudhury, and B.M. Pettitt On the mechanism of hydrophobic association of nanoscopic solutes J Am Chem Soc 127 10 2005 3556 3567
52. 60 in ethanol solution J Phys Chem C 113 8 2009 3096 3104
53. E. Sobolewski, M. Makowski, C. Czaplewski, A. Liwo, S. Ołdziej, and H.A. Scheraga Potential of mean force of hydrophobic association: dependence on solute size J Phys Chem B 111 36 2007 10765 10774
54. C. Eun, and M.L. Berkowitz Molecular dynamics simulation study of interaction between model rough hydrophobic surfaces J Phys Chem A 115 23 2011 6059 6067