Formation of the Interphase of a Cured Epoxy Resin Near a Metal Surface: Reactive Coarse-Grained Molecular Dynamics Simulations

References

• Chen, X. M., and Ellis, B. (1993) Chemistry and technology of epoxy resins. Springer: Netherlands.
   Google Scholar
• Lapique, F., and Redford, K. (2002) Curing effects on viscosity and mechanical properties of a commercial epoxy resin adhesive. Int. J. Adhes. Adhes., 22:337 –346.
   Web of Science ®Google Scholar
• Sharpe, L. H. (1972) The interphase in adhesion. J. Adhesion, 4:51 –64.
   Web of Science ®Google Scholar
• Wehlack, C., Possart, W., Krüger, J. K., and Müller, U. (2007) Epoxy and polyurethane networks in thin films on metals - formation, structure, properties. Soft Mater., 5:87 –134.
   Web of Science ®Google Scholar
• Bockenheimer, C., Valeske, B., and Possart, W. (2002) Structure in epoxy aluminium bonds after mechanical treatment. Int. J. Adhes. Adhes., 22:349 –356.
   Web of Science ®Google Scholar
• Roche, A. A., Bouchet, J., and Bentadjine, S. (2002) Formation of epoxy-diamine/metal interphases. Int. J. Adhes. Adhes., 22:431 –441.
   Web of Science ®Google Scholar
• Wehlack, C. (2009) Chemische Struktur und ihre Entstehung in dünnen Epoxid- und Polyurethanschichten auf Metallen. [Chemical structure and formation in thin epoxy and polyurethane coatings on metals]. Shaker.
   Google Scholar
• Harrod, J. F. (1962) Reactions of primary amines with epoxides. J. Appl. Polym. Sci., 6:S63 –S64.
   Google Scholar
• Maguire, J. F., Talley, P. L., and Lupkowski, M. (1994) The interphase in adhesion: Bridging the gap. J. Adhesion, 45:269 –290.
   Web of Science ®Google Scholar
• Farah, K., Müller-Plathe, F., and Böhm, M. C. (2012) Classical reactive molecular dynamics implementations: State of the art. ChemPhysChem, 13:1127 –1151.
   PubMed Web of Science ®Google Scholar
• Garrison, B. J., and Srivastava, D. (1995) Potential energy surfaces for chemical reactions at solid surfaces. Annu. Rev. Phys. Chem., 46:373 –394.
   PubMed Web of Science ®Google Scholar
• Brenner, D. W. (2000) The art and science of an analytic potential. Phys. Stat. Sol. (B), 217:23 –40.
   Web of Science ®Google Scholar
• Farah, K., Leroy, F., Müller-Plathe, F., and Böhm, M. C. (2011) Interphase formation during curing: reactive coarse grained molecular dynamics simulations. J. Phys. Chem. C., 115:16451 –16460.
   Web of Science ®Google Scholar
• Farah, K., Langeloth, M., Böhm, M. C., and Müller-Plathe, F. (2012) Surface-induced interphases during curing processes between bi- and pentafunctional components: reactive coarse-grained molecular dynamics simulations. J. Adhesion, 88:903 –923.
   Web of Science ®Google Scholar
• Kacar, G., Peters, E. A. J. F., and de With, G. (2013) Mesoscopic simulations for the molecular and network structure of a thermoset polymer. Soft Matter, 9:5785 –5793.
   Web of Science ®Google Scholar
• Liu, H., Li M., Lu, Z-Y., Zhang, Z-G., Sun, C-C., and Cui, T. (2011) Multiscale simulation study on the curing reaction and the network structure in a typical epoxy system. Macromolecules, 44:8650 –8660.
   Web of Science ®Google Scholar
• Kacar, G., Peters, E. A. J. F., and de With, G. (2013) Structure of a thermoset polymer near an alumina substrate as studied by dissipative particle dynamics. J. Phys. Chem. C., 117:19038 –19047.
   Web of Science ®Google Scholar
• Bandyopadhyay, A., Valavala, P. K., Clancy, T. C., Wise, K. E., and Odegard, G. M. (2011) Molecular modeling of crosslinked epoxy polymers: The effect of crosslink density on thermomechanical properties. Polymer, 52:2445 –2452.
   Web of Science ®Google Scholar
• Komarov, P. V., Yu-Tsung, C., Shih-Ming, C., Khalatur, P. G., and Reineker, P. (2007) Highly cross-linked epoxy resins: An atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure. Macromolecules, 40:8104 –8113.
   Web of Science ®Google Scholar
• Karimi-Varzaneh, H. A., and Müller-Plathe, F. (2012) Coarse-grained modeling for macromolecular chemistry. Top. Curr. Chem., 307:295 –321.
   PubMed Web of Science ®Google Scholar
• Peter, C., and Kremer, K. (2009) Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back. Soft Matter, 5:4357 –4366.
   Web of Science ®Google Scholar
• Reith, D., Pütz, M., and Müller-Plathe, F. (2003) Deriving effective mesoscale potentials from atomistic simulations. J. Comput. Chem., 13:1624 –1636.
   Web of Science ®Google Scholar
• Qian, H-J., Carbone, P., Chen, X., Karimi-Varzaneh, H. A., Liew, C. C., and Müller-Plathe, F. (2008) Temperature-transferable coarse-grained potentials for ethylbenzene, polystyrene, and their mixtures. Macromolecules, 41:9919 –9929.
   Web of Science ®Google Scholar
• Ghanbari, A., Ndoro, T. V. M., Leroy, F., Rahimi, M., Böhm, M. C., and Müller-Plathe, F. (2012) Interphase structure in silica–polystyrene nanocomposites: a coarse-grained molecular dynamics study. Macromolecules, 45:572 –584.
   Web of Science ®Google Scholar
• Karimi-Varzaneh, H. A., Müller-Plathe, F., Balasubramanian, S., and Carbone, P. (2012) Studying long-time dynamics of imidazolium-based ionic liquids with a systematically coarse-grained model. Phys. Chem. Chem. Phys., 12:4714 –4724.
   Web of Science ®Google Scholar
• Liu, W., Carrasco, J., Santra, B., Michaelides, A., Scheffler, M., and Tkatchenko, A. (2012) Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding. Phys. Rev. B., 86:245405 –245410.
   Web of Science ®Google Scholar
• Meiser, A. (2012) Vernetzung und Alterung eines Epoxidklebstoffs im Kontakt mit Atmosphären und Metallen. [Networking and aging of epoxy adhesive in contact with atmospheres and metals]. Shaker.
   Google Scholar
• Plimpton, S. (1995) Parallel algorithms for short-range molecular dynamics. J. Comp. Phys., 117:1 –19.
   Web of Science ®Google Scholar
• Rahimi, M., Iriarte-Carretero, I., Ghanbari, A., Böhm, M. C., and Müller-Plathe, F. (2012) Mechanical behaviour and interphase structure in a silica-polystyrene nanocomposite under uniaxial deformation. Nanotechnology, 23:305702 –305710.
   PubMed Web of Science ®Google Scholar