Toughness governs the rupture of the interfacial H-bond assemblies at a critical length scale in hybrid materials

Langmuir

Volumn 29, Issue 25, 2013, Pages 8154-8163

  Sakhavand, Navid ^a   Muthuramalingam, Prakash ^a   Shahsavari, Rouzbeh ^a  

^a Rice University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CRITICAL LENGTH SCALE; FIRST-PRINCIPLES STUDY; HYBRID ORGANIC-INORGANIC MATERIALS; INTRAMOLECULAR H-BONDING; MATERIAL PROPERTY MISMATCH; MOLECULAR DYNAMICS MODELING; POLY (VINYL ALCOHOL) (PVA); THEORETICAL DERIVATIONS;

GEOMETRY; HYBRID MATERIALS; HYDROGEN BONDS; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; OPTIMIZATION; SILICATES;

INTERFACES (MATERIALS);

NANOCOMPOSITE; POLYVINYL ALCOHOL;

ARTICLE; CHEMISTRY; HYDROGEN BOND; MOLECULAR DYNAMICS; TENSILE STRENGTH;

HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; NANOCOMPOSITES; POLYVINYL ALCOHOL; TENSILE STRENGTH;

EID: 84879525621     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la4014015     Document Type: Article

References (62)

1. Espinosa, H. D.; Rim, J. E.; Barthelat, F.; Buehler, M. J. Merger of structure and material in nacre and bone-Perspectives on de novo biomimetic materials Prog. Mater. Sci. 2009, 54 (8) 1059-1100
2. Fratzl, P.; Burgert, I.; Gupta, H. S. On the role of interface polymers for the mechanics of natural polymeric composites Phys. Chem. Chem. Phys. 2004, 6 (24) 5575-5579
3. Gao, H. Application of Fracture Mechanics Concepts to Hierarchical Biomechanics of Bone and Bone-like Materials Int. J. Fract. 2006, 138 (1-4) 101-137
4. Beaudoin, J.; Dramé, H.; Raki, L.; Alizadeh, R. Formation and properties of C-S-H-PEG nano-structures Mater. Struct. 2009, 42 (7) 1003-1014
5. Bonderer, L. J.; Studart, A. R.; Gauckler, L. J. Bioinspired Design and Assembly of Platelet Reinforced Polymer Films Science 2008, 319 (5866) 1069-1073
6. Rexer, J.; Anderson, E. Composites with planar reinforcements (flakes, ribbons)-A review Polym. Eng. Sci. 1979, 19 (1) 1-11
7. Tang, Z.; Kotov, N. A.; Magonov, S.; Ozturk, B. Nanostructured artificial nacre Nat. Mater. 2003, 2 (6) 413-418
8. Medhekar, N. V.; Ramasubramaniam, A.; Ruoff, R. S.; Shenoy, V. B. Hydrogen Bond Networks in Graphene Oxide Composite Paper: Structure and Mechanical Properties ACS Nano 2010, 4 (4) 2300-2306
9. Compton, O. C.; Cranford, S. W.; Putz, K. W.; An, Z.; Brinson, L. C.; Buehler, M. J.; Nguyen, S. T. Tuning the Mechanical Properties of Graphene Oxide Paper and Its Associated Polymer Nanocomposites by Controlling Cooperative Intersheet Hydrogen Bonding ACS Nano 2011, 6 (3) 2008-2019
10. Keten, S.; Buehler, M. J. Geometric Confinement Governs the Rupture Strength of H-bond Assemblies at a Critical Length Scale Nano Lett. 2008, 8 (2) 743-748
11. Keten, S.; Buehler, M. J. Strength limit of entropic elasticity in beta-sheet protein domains Phys. Rev. E 2008, 78 (6) 061913
12. Keten, S.; Xu, Z.; Ihle, B.; Buehler, M. J. Nanoconfinement controls stiffness, strength and mechanical toughness of [beta]-sheet crystals in silk Nat. Mater. 2010, 9 (4) 359-367
13. Beaudoin, J. J.; Raki, L.; Alizadeh, R. A 29Si MAS NMR study of modified C-S-H nanostructures Cement Concrete Composites 2009, 31 (8) 585-590
14. Matsuyama, H.; Young, J. F. Synthesis of calcium silicate hydrate/polymer complexes: Part I. Anionic and nonionic polymers J. Mater. Res. 1999, 14 (8) 10
15. Minet, J.; Abramson, S.; Bresson, B.; Franceschini, A.; Van Damme, H.; Lequeux, N. Organic calcium silicate hydrate hybrids: a new approach to cement based nanocomposites J. Mater. Chem. 2006, 16 (14) 1379-1383
16. Pellenq, R. J.-M.; Lequeux, N.; Van Damme, H. Engineering the bonding scheme in C-S-H: The iono-covalent framework Cem. Concr. Res. 2008, 38, 159-174
17. Taylor, H. F. W. Proposed Structure for Calcium Silicate Hydrate Gel J. Am. Ceram. Soc. 1986, 69 (6) 464-467
18. Alizadeh, R. Nanostructure and engineering properties of basic and modified calcium-silicate-hydrate systems: University of Ottawa: Ottawa, 2009.
19. Okamoto, M. Polymer/layered silicate nonmcomposites; Rapra Technology Ltd.: 2003; p 166.
20. Mojumdar, S. C.; Raki, L. Synthesis, thermal and structural characterization of nanocomposites for potential applications in construction J. Therm. Anal. Calorim. 2006, 86 (3) 651-657
21. Sinha Ray, S.; Okamoto, M. Polymer/layered silicate nanocomposites: a review from preparation to processing Prog. Polym. Sci. 2003, 28 (11) 1539-1641
22. Matsuyama, H.; Young, J. F. Intercalation of Polymers in Calcium Silicate Hydrate: A New Synthetic Approach to Biocomposites? Chem. Mater. 1998, 11 (1) 16-19
23. Merlin, F.; Lombois, H.; Joly, S.; Lequeux, N.; Halary, J.-L.; Van Damme, H., Cement-polymer and clay-polymer nano- and meso-composites: spotting the difference J. Mater. Chem. 2002, 12 (11) 3308-3315
24. Mojumdar, S. C.; Raki, L., Characterization and properties of calcium silicate hydrate polymer nanocomposites. In Proceedings of The American Ceramic Society 107th Annual Meeting, 2005; pp 1-10.
25. Chujo, Y. Organic-Inorganic Nano-Hybrid Materials Kona 2007, 25, 255-260
26. Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics J. Comput. Phys. 1995, 117 (1) 1-19
27. Hamid, S. A. The crystal structure of the 11Å natural tobermorite Ca2.25[Si3O7.5(OH)1.5]·1H2O Z. Kristallogr. 1981, 154 (3-4) 189-198
28. Shahsavari, R.; Pellenq, R. J. M.; Ulm, F.-J. Empirical force fields for complex hydrated calcio-silicate layered materials Phys. Chem. Chem. Phys. 2011, 13 (3) 1002-1011
29. Cygan, R. T.; Liang, J.-J.; Kalinichev, A. G. Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field J. Phys. Chem. B 2004, 108 (4) 1255-1266
30. Youssef, M.; Pellenq, R. J. M.; Yildiz, B. Glassy Nature of Water in an Ultraconfining Disordered Material: The Case of Calcium-Silicate-Hydrate J. Am. Chem. Soc. 2011, 133 (8) 2499-2510
31. Teleman, O.; Jönsson, B.; Engström, S. A molecular dynamics simulation of a water model with intramolecular degrees of freedom Mol. Phys. 1987, 60 (1) 193-203
32. 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 (19) 5179-5197
33. Asensio, J. L.; Martin-Pastor, M.; Jimenez-Barbero, J. The use of CVFF and CFF91 force fields in conformational analysis of carbohydrate molecules. Comparison with AMBER molecular mechanics and dynamics calculations for methyl α-lactoside Int. J. Biol. Macromol. 1995, 17 (3-4) 137-148
34. Raffaini, G.; Ganazzoli, F. Sequential adsorption of proteins and the surface modification of biomaterials: A molecular dynamics study J. Mater. Sci.: Mater. Med. 2007, 18 (2) 309-316
35. Hansen, J.; McDonald, I. R. Theory of Simple Liquids; Academic Press: New York, 1986.
36. Sotomayor, M.; Schulten, K. Single-Molecule Experiments in Vitro and in Silico Science 2007, 316 (5828) 1144-1148
37. Hoover, W. G. Canonical dynamics: Equilibrium phase-space distributions Phys. Rev. A 1985, 31 (3) 1695-1697
38. Nose, S. A unified formulation of the constant temperature molecular dynamics methods J. Chem. Phys. 1984, 81 (1) 511-519
39. Parr, R. G. Y. Density-Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, U.K., 1994.
40. Prakash, M.; Subramanian, V. Structure, stability and spectral signatures of monoprotic carborane acid-water clusters (CBWn, where n = 1-6) Phys. Chem. Chem. Phys. 2011, 13 (48) 21479-21486
41. 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 (4) 553-566
42. Frisch, M. J.; et al. Gaussian 09, revision A.1; Gaussian, Inc.: Wallingford, CT, 2009.
43. Luzar, A.; Chandler, D. Hydrogen-bond kinetics in liquid water Nature 1996, 379 (6560) 55-57
44. Kumar, R.; Schmidt, J. R.; Skinner, J. L. Hydrogen bonding definitions and dynamics in liquid water J. Chem. Phys. 2007, 126 (20) 204107-12
45. Pal, S.; Bandyopadhyay, S. Importance of Protein Conformational Motions and Electrostatic Anchoring Sites on the Dynamics and Hydrogen Bond Properties of Hydration Water Langmuir 2013, 29 (4) 1162-1173
46. Haile, J. M. Molecular Dynamics Simulation; John Wiley & Sons, Inc.: New York, 1992.
47. Ackbarow, T.; Chen, X.; Keten, S.; Buehler, M. J. Hierarchies, Multiple Energy Barriers, and Robustness Govern the Fracture Mechanics of α-Helical and β-Sheet Protein Domains Proc. Natl. Acad. Sci. U.S.A. 2007, 104 (42) 16410-16415
48. Bell, G. I. Models for the specific adhesion of cells to cells Science 1978, 200 (4342) 618-627
49. Lu, H.; Schulten, K. The Key Event in Force-Induced Unfolding of Titin's Immunoglobulin Domains Biophys. J. 2000, 79 (1) 51-65
50. Gao, M.; Craig, D.; Lequin, O.; Campbell, I. D.; Vogel, V.; Schulten, K. Structure and functional significance of mechanically unfolded fibronectin type III1 intermediates Proc. Natl. Acad. Sci. 2003, 100 (25) 14784-14789
51. Volkersen, O. Die Nietkraftverteilung in zugbeanspruchten Nietverbindungen mit konstantin Lenschenquerschnit Luftfahrtforschung 1938, 15, 41-47
52. Beyerlein, I. J.; Landis, C. M. Shear-lag model for failure simulations of unidirectional fiber composites including matrix stiffness Mech. Mater. 1999, 31 (5) 331-350
53. Jäger, I.; Fratzl, P. Mineralized Collagen Fibrils: A Mechanical Model with a Staggered Arrangement of Mineral Particles Biophys. J. 2000, 79 (4) 1737-1746
54. Nairn, J. A. On the use of shear-lag methods for analysis of stress transfer in unidirectional composites Mech. Mater. 1997, 26 (2) 63-80
55. Chen, B.; Wu, P. D.; Gao, H. A characteristic length for stress transfer in the nanostructure of biological composites Compos. Sci. Technol. 2009, 69 (7-8) 1160-1164
56. Liu, Y.; Xie, B.; Zhang, Z.; Zheng, Q.; Xu, Z. Mechanical properties of graphene papers J. Mech. Phys. Solids 2012, 60 (4) 591-605
57. Wei, X.; Naraghi, M.; Espinosa, H. D. Optimal Length Scales Emerging from Shear Load Transfer in Natural Materials: Application to Carbon-Based Nanocomposite Design ACS Nano 2012, 6 (3) 2333-44
58. Sakurada, I.; Kaji, K.; Nakamae, K.; Wadano, S. Experimental Determination of the Elastic Moduli of Polymer Crystals in the Direction Perpendicular to the Chain Axis Bull. Inst. Chem. Res. 1966, 44, 2
59. Shahsavari, R.; Buehler, M. J.; Pellenq, R. J. M.; Ulm, F.-J. First-Principles Study of Elastic Constants and Interlayer Interactions of Complex Hydrated Oxides: Case Study of Tobermorite and Jennite J. Am. Ceram. Soc. 2009, 92 (10) 2323-2330
60. Argon, A. S.; Demkowicz, M. J. What Can Plasticity of Amorphous Silicon Tell Us about Plasticity of Metallic Glasses? Metall. Mater. Trans. A 2008, 39 (8) 1762-1778
61. Mott, P. H.; Argon, A. S.; Suter, U. W. Atomistic modelling of cavitation of glassy polymers Philos. Mag. A 1993, 68 (3) 537-564
62. Yu, Y. H.; Lin, C. Y.; Yeh, J. M.; Lin, W. H. Preparation and properties of poly(vinyl alcohol)-clay nanocomposite materials Polymer 2003, 44 (12) 3553-3560