Stabilization of aqueous carbon nanotube dispersions using surfactants: Insights from molecular dynamics simulations

ACS Nano

Volumn 4, Issue 12, 2010, Pages 7193-7204

  Tummala, Naga Rajesh ^a   Morrow, Brian H ^a   Resasco, Daniel E ^a   Striolo, Alberto ^a  

^a University of Oklahoma   (United States)

Author keywords

flavin mononucleotide; potential of mean force; sodium dodecyl sulfate

Indexed keywords

AGGREGATE MORPHOLOGY; DISPERSING AGENT; EFFECTIVE INTERACTIONS; FLAVIN MONONUCLEOTIDES; HOMOGENEOUS DISPERSIONS; LABORATORY SCALE; MOLECULAR DYNAMICS SIMULATIONS; NANOTUBE DISPERSIONS; POTENTIAL OF MEAN FORCE; SODIUM DODECYL SULFATE; SODIUM IONS;

CARBON NANOTUBES; DISPERSIONS; METAL IONS; MOLECULAR DYNAMICS; SODIUM SULFATE; STEREOCHEMISTRY; SURFACE ACTIVE AGENTS;

SINGLE-WALLED CARBON NANOTUBES (SWCN);

CARBON NANOTUBE; DODECYL SULFATE SODIUM; FLAVINE MONONUCLEOTIDE; SURFACTANT; WATER;

ARTICLE; CHEMICAL PHENOMENA; CHEMISTRY; CONFORMATION; MOLECULAR DYNAMICS; SURFACE PROPERTY;

FLAVIN MONONUCLEOTIDE; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; NANOTUBES, CARBON; SODIUM DODECYL SULFATE; SURFACE PROPERTIES; SURFACE-ACTIVE AGENTS; WATER;

EID: 78650743444     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn101929f     Document Type: Article

References (68)

1. Huang, J. Y.; Chen, S.; Wang, Z. Q.; Kempa, K.; Wang, Y. M.; Jo, S. H.; Chen, G.; Dresselhaus, M. S.; Ren, Z. F. Superplastic Carbon Nanotubes Nature 2006, 439, 281-281
2. Peters, J. E.; Papavassiliou, D. V.; Grady, B. P. Unique Thermal Conductivity Behavior of Single-Walled Carbon Nanotube-Polystyrene Composites Macromolecules 2008, 41, 7274-7277
3. O'Connell, M. J.; Bachilo, S. M.; Huffman, C. B.; Moore, V. C.; Strano, M. S.; Haroz, E. H.; Rialon, K. L.; Bout, P. J.; Noon, W. H.; Kittrell, C.; Jianpeng, M.; Hauge, R. H.; Weisma, R. B.; Smalley, R. E. Band Gap Flourescence from Individual Single-Walled Carbon Nanotubes Science 2002, 297, 593
4. Avouris, P.; Chen, Z.; Perebeinos, V. Carbon-Based Electronics Nat Nano 2007, 2, 605-615
5. Avouris, P.; Freitag, M.; Perebeinos, V. Carbon-Nanotube Photonics and Optoelectronics Nat. Photonics 2008, 2, 341-350
6. Mutlu, G. K. M.; Budinger, G. R. S.; Green, A. A.; Urich, D.; Soberanes, S.; Chiarella, S. E.; Alheid, G. F.; McCrimmon, D. R.; Szleifer, I.; Hersam, M. C. Biocompatible Nanoscale Dispersion of Single-Walled Carbon Nanotubes Minimizes In Vivo Pulmonary Toxicity Nano Lett. 2010, 10, 1664-1670
7. Kostarelos, K.; Bianco, A.; Prato, M. Promises, Facts and Challenges for Carbon Nanotubes in Imaging and Therapeutics Nat. Nanotechnol. 2009, 4, 627-633
8. Calvert, P. Nanotube Composites: A Recipe for Strength Nature 1999, 399, 210-211
9. Niyogi, S.; Boukhalfa, S.; Chikkannanavar, S. B.; McDonald, T. J.; Heben, M. J.; Doorn, S. K. Selective Aggregation of Single-Walled Carbon Nanotubes via Salt Addition J. Am. Chem. Soc. 2007, 129, 1898-1899
10. Niyogi, S.; Densmore, C. G.; Doorn, S. K. Electrolyte Tuning of Surfactant Interfacial Behavior for Enhanced Density-Based Separations of Single-Walled Carbon Nanotubes J. Am. Chem. Soc. 2009, 131, 1144-1153
11. Nair, N.; Kim, W. J.; Braatz, R. D.; Strano, M. S. Dynamics of Surfactant-Suspended Single-Walled Carbon Nanotubes in a Centrifugal Field Langmuir 2008, 24, 1790-1795
12. Strano, M. S.; Moore, V. C.; Miller, M. K.; Allen, M. J.; Haroz, E. H.; Kittrell, C.; Hauge, R. H.; Smalley, R. E. The Role of Surfactant Adsorption during Ultrasonication in the Dispersion of Single-Walled Carbon Nanotubes J. Nanosci. Nanotechnol. 2003, 3, 81-86
13. Matarredona, O.; Rhoads, H.; Li, Z.; Harwell, J. H.; Balzano, L.; Resasco, D. E. Dispersion of Single-Walled Carbon Nanotubes in Aqueous Solutions of the Anionic Surfactant NaDDBS J. Phys. Chem. B 2003, 107, 13357-13367
14. Ju, S.-Y.; Doll, J.; Sharma, I.; Papadimitrakopoulos, F. Selection of Carbon Nanotubes with Specific Chiralities Using Helical Assemblies of Flavin Mononucleotide Nat. Nanotechnol. 2008, 3, 356-362
15. Ju, S.-Y.; Kopcha, W. P.; Papadimitrakopoulos, F. Brightly Fluorescent Single-Walled Carbon Nanotubes via an Oxygen-Excluding Surfactant Organization Science 2009, 323, 1319-1323
16. Arnold, M. S.; Green, A. A.; Hulvat, J. F.; Stupp, S. I.; Hersam, M. C. Sorting Carbon Nanotubes by Electronic Structure Using Density Differentiation Nat. Nanotechnol. 2006, 1, 60-65
17. Tu, X.; Manohar, S.; Jagota, A.; Zheng, M. DNA Sequence Motifs for Structure-Specific Recognition and Separation of Carbon Nanotubes Nature 2009, 460, 250-253
18. Tanaka, T.; Jin, H.; Miyata, Y.; Kataura, H. High-Yield Separation of Metallic and Semiconducting Single-Wall Carbon Nanotubes by Agarose Gel Electrophoresis Appl. Phys. Express 2008, 1, 114001
19. Tanaka, T.; Jin, H.; Miyata, Y.; Fujii, S.; Suga, H.; Naitoh, Y.; Minari, T.; Miyadera, T.; Tsukagoshi, K.; Kataura, H. Simple and Scalable Gel-Based Separation of Metallic and Semiconducting Carbon Nanotubes Nano Lett. 2009, 9, 1497-1500
20. Hersam, M. C. Progress towards Monodisperse Single-Walled Carbon Nanotubes Nat. Nanotechnol. 2008, 3, 387-394
21. Britz, D. A.; Khlobystov, A. N. Noncovalent Interactions of Molecules with Single Walled Carbon Nanotubes Chem. Soc. Rev. 2006, 35, 637-659
22. Liu, J.; Hersam, M. C. Recent Developments in Carbon Nanotube Sorting and Selective Growth MRS Bull. 2010, 35, 315-321
23. Wang, H. Dispersing Carbon Nanotubes Using Surfactants Curr. Opin. Colloid Interface Sci. 2009, 14, 364-371
24. Yurekli, K.; Mitchell, C. A.; Krishnamoorti, R. Small-Angle Neutron Scattering from Surfactant-Assisted Aqueous Dispersions of Carbon Nanotubes J. Am. Chem. Soc. 2004, 126, 9902-9903
25. Wallace, E. J.; Sansom, M. S. P. Carbon Nanotube/Detergent Interactions via Coarse-Grained Molecular Dynamics Nano Lett. 2007, 7, 1923-1928
26. Nativ-Roth, E.; Shvartzman-Cohen, R.; Bounioux, C.; Florent, M.; Zhang, D.; Szleifer, I.; Yerushalmi-Rozen, R. Physical Adsorption of Block Copolymers to SWNT and MWNT: A Nonwrapping Mechanism Macromolecules 2007, 40, 3676-3685
27. Angelikopoulos, P.; Gromov, A.; Leen, A.; Nerushev, O.; Bock, H.; Campbell, E. E. B. Dispersing Individual Single-Wall Carbon Nanotubes in Aqueous Surfactant Solutions Below the CMC J. Phys. Chem. C 2010, 114, 2-9
28. Tummala, N. R.; Striolo, A. SDS Surfactants on Carbon Nanotubes: Aggregate Morphology ACS Nano 2009, 3, 595-602
29. Tummala, N. R.; Striolo, A. Curvature Effects on the Adsorption of Aqueous Sodium-Dodecyl-Sulfate Surfactants on Carbonaceous Substrates: Structural Features and Counterion Dynamics Phys. Rev. E 2009, 80, 021408-10
30. Qiao, R.; Ke, P. C. Lipid-Carbon Nanotube Self-Assembly in Aqueous Solution J. Am. Chem. Soc. 2006, 128, 13656-13657
31. Wu, Y.; Hudson, J. S.; Lu, Q.; Moore, J. M.; Mount, A. S.; Rao, A. M.; Alexov, E.; Ke, P. C. Coating Single-Walled Carbon Nanotubes with Phospholipids J. Phys. Chem. B 2006, 110, 2475-2478
32. Calvaresi, M.; Dallavalle, M.; Zerbetto, F. Wrapping Nanotubes with Micelles, Hemimicelles, and Cylindrical Micelles Small 2009, 5, 2191-2198
33. Xu, Z.; Yang, X.; Yang, Z. A Molecular Simulation Probing of Structure and Interaction for Supramolecular Sodium Dodecyl Sulfate/Single-Wall Carbon Nanotube Assemblies Nano Lett. 2010, 10, 985-991
34. Uddin, N. M.; Capaldi, F.; Farouk, B. Molecular Dynamics Simulations of Carbon Nanotube Interactions in Water/Surfactant Systems J. Eng. Mater. Technol. 2010, 132 021012-5
35. Rastogi, R.; Kaushal, R.; Tripathi, S. K.; Sharma, A. L.; Kaur, I.; Bharadwaj, L. M. Comparative Study of Carbon Nanotube Dispersion Using Surfactants J. Colloid Interface Sci. 2008, 328, 421-428
36. Dong, L.; Joseph, K. L.; Witkowski, C. M.; Craig, M. M. Cytotoxicity of Single-Walled Carbon Nanotubes Suspended in Various Surfactants Nanotechnology 2008, 19, 255702
37. Humphrey, W.; Dalke, A.; Schulten, K. VMD: Visual Molecular Dynamics J. Mol. Graphics 1996, 14, 33-38
38. Grajek, H.; Gryczynski, I.; Bojarski, P.; Gryczynski, Z.; Bharill, S.; Kulak, L. Flavin Mononucleotide Fluorescence Intensity Decay in Concentrated Aqueous Solutions Chem. Phys. Lett. 2007, 439, 151-156
39. Ogunro, O. O.; Wang, X.-Q. Quantum Electronic Stability in Selective Enrichment of Carbon Nanotubes Nano Lett. 2009, 9, 1034-1038
40. Lin, C. S.; Zhang, R. Q.; Niehaus, T. A.; Frauenheim, T. Geometric and Electronic Structures of Carbon Nanotubes Adsorbed with Flavin Adenine Dinucleotide: A Theoretical Study J. Phys. Chem. C 2007, 111, 4069-4073
41. Walther, J. H.; Jaffe, R. L.; Kotsalis, E. M.; Werder, T.; Halicioglu, T.; Koumoutsakos, P. Hydrophobic Hydration of C60 and Carbon Nanotubes in Water Carbon 2004, 42, 1185-1194
42. Li, L.; Bedrov, D.; Smith, G. D. Water-Induced Interactions between Carbon Nanoparticles J. Phys. Chem. B 2006, 110, 10509-10513
43. Pashley, R. M.; Israelachvili, J. N. Molecular Layering of Water in Thin Films between Mica Surfaces and Its Relation to Hydration Forces J. Colloid Interface Sci. 1984, 101, 511-523
44. Besseling, N. A. M. Theory of Hydration Forces between Surfaces Langmuir 1997, 13, 2113-2122
45. Raviv, U.; Klein, J. Fluidity of Bound Hydration Layers Science 2002, 297, 1540
46. Ho, R.; Yuan, J.-Y.; Shao, Z. Hydration Force in the Atomic Force Microscope: A Computational Study Biophys. J. 1998, 75, 1076-1083
47. Patel, N.; Egorov, S. A. Dispersing Nanotubes with Surfactants: A Microscopic Statistical Mechanical Analysis J. Am. Chem. Soc. 2005, 127, 14124-14125
48. Argyris, D.; Cole, D. R.; Striolo, A. Ion-Specific Effects under Confinement: The Role of Interfacial Water ACS Nano 2010, 4, 2035-2042
49. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91, 6269-6271
50. Wernersson, E.; Jungwirth, P. Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields J. Chem. Theory Comput. 2010, 6, 3233-3240
51. Carvalho, E. J. F.; dos Santos, M. C. Role of Surfactants in Carbon Nanotubes Density Gradient Separation ACS Nano 2010, 4, 765-770
52. 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 Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules J. Am. Chem. Soc. 1995, 117, 5179-5197
53. Schneider, C.; Sühnel, J. A Molecular Dynamics Simulation of the Flavin Mononucleotide-RNA Aptamer Complex Biopolymers 1999, 50, 287-302
54. Tummala, N. R.; Striolo, A. Role of Counterion Condensation in the Self-Assembly of SDS Surfactants at the Water-Graphite Interface J. Phys. Chem. B 2008, 112, 1987-2000
55. Berendsen, H. J. C.; van der Spoel, D.; van Drunen, R. GROMACS: A Message-Passing Parallel Molecular Dynamics Implementation Comput. Phys. Commun. 1995, 91, 43-56
56. 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
57. van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. GROMACS: Fast, Flexible, and Free J. Comput. Chem. 2005, 26, 1701-1718
58. Hess, B.; Kutzner, C.; van Der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4, 435-447
59. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular Dynamics with Coupling to an External Bath J. Chem. Phys. 1984, 81, 3684-3690
60. Hoover, W. G. Canonical Dynamics: Equilibrium Phase-Space Distributions Phys. Rev. A 1985, 31, 1695
61. Nosé, S. A Unified Formulation of the Constant Temperature Molecular Dynamics Methods J. Chem. Phys. 1984, 81, 511-519
62. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. A Smooth Particle Mesh Ewald Method J. Chem. Phys. 1995, 103, 8577
63. Frenkel, D.; Smit, B. Understanding Molecular Simulations: From Algorithms to Applications; Academic Press: San Diego, CA, 1996; Vol. 1.
64. Roux, B. The Calculation of the Potential of Mean Force Using Computer Simulations Comput. Phys. Commun. 1995, 91, 275-282
65. Souaille, M.; Roux, B. Extension to the Weighted Histogram Analysis Method: Combining Umbrella Sampling with Free Energy Calculations Comput. Phys. Commun. 2001, 135, 40-57
66. Kumar, S.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A.; Rosenberg, J. M. The Weighted Histogram Analysis Method for Free-Energy Calculations on Biomolecules. I. The Method J. Comput. Chem. 1992, 13, 1011-1021
67. Kumar, S.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A.; Rosenberg, J. M. Multidimensional Free-Energy Calculations Using the Weighted Histogram Analysis Method J. Comput. Chem. 1995, 16, 1339-1350
68. Kumar, S.; Payne, P. W.; Vásquez, M. Method for Free-Energy Calculations Using Iterative Techniques J. Comput. Chem. 1996, 17, 1269-1275