Glass transition investigations on highly crosslinked epoxy resins by molecular dynamics simulations

References

• Pascault JP, Williams RJJ. Epoxy polymers: new materials and innovations. Weinheim, Germany: Willey - VCH; 2010.
   Google Scholar
• Fan HB, Yuen MM. Material properties of the cross-linked epoxy resin compound predicted by molecular dynamics simulation. Polymer. 2007;48(7):2174–2178.
   Web of Science ®Google Scholar
• Stevens MJ. Interfacial fracture between highly cross-linked polymer networks and a solid surface: effect of interfacial bond density. Macromolecules. 2001;34(8):2710–2718.
   Web of Science ®Google Scholar
• Tsige M, Stevens MJ. Effect of cross-linker functionality on the adhesion of highly cross-linked polymer networks: a molecular dynamics study of epoxies. Macromolecules. 2004;37(2):630–637.
   Web of Science ®Google Scholar
• Hehmeyer OJ, Stevens MJ. Molecular dynamics simulations of grafted polyelectrolytes on two apposing walls. J Chem Phys. 2005;122:134909.
   PubMed Web of Science ®Google Scholar
• Van der Vegt N, Briels W, Wessling M, Strathmann H. The sorption induced glass transition in amorphous glassy polymers. J Chem Phys. 1999;110:11061.
   Web of Science ®Google Scholar
• Tsige M, Taylor P. Simulation study of the glass transition temperature in poly (methyl methacrylate). Phys Rev E. 2002;65(2):021805.
   Web of Science ®Google Scholar
• Qi D, Hinkley J, He G. Molecular dynamics simulation of thermal and mechanical properties of polyimide–carbon-nanotube composites. Model Simul Mater Sci Eng. 2005;13(4):493.
   Web of Science ®Google Scholar
• Wu C, Xu W. Atomistic molecular simulations of structure and dynamics of crosslinked epoxy resin. Polymer. 2007;48(19):5802–5812.
   Web of Science ®Google Scholar
• Mijovic J, Zhang H. Molecular dynamics simulation study of motions and interactions of water in a polymer network. J Phys Chem B. 2004;108(8):2557–2563.
   Web of Science ®Google Scholar
• Nouri N, Ziaei-Rad S. A molecular dynamics investigation on mechanical properties of cross-linked polymer networks. Macromolecules. 2011;44(13):5481–5489.
   Web of Science ®Google Scholar
• Yasmin A, Daniel IM. Mechanical and thermal properties of graphite platelet/epoxy composites. Polymer. 2004;45(24):8211–8219.
   Web of Science ®Google Scholar
• Büyüköztürk,M O, Buehler MJ, Lau D, Tuakta C. Structural solution using molecular dynamics: Fundamentals and a case study of epoxy-silica interface. Int J Solids Struct. 2011;48(14):2131–2140.
   Web of Science ®Google Scholar
• Hölck O, Dermitzaki E, Wunderle B, Bauer J, Michel B. Basic thermo-mechanical property estimation of a 3D-crosslinked epoxy/SiO2 interface using molecular modelling. Microelectron Reliab. 2011;51(6):1027–1034.
   Web of Science ®Google Scholar
• McGrath LM, Parnas RS, King SH, Schroeder JL, Fischer DA, Lenhart JL. Investigation of the thermal, mechanical, and fracture properties of alumina–epoxy composites. Polymer. 2008;49(4):999–1014.
   Web of Science ®Google Scholar
• Lin P-H, Khare R. Molecular simulation of cross-linked epoxy and epoxy – POSS nanocomposite. Macromolecules. 2009;42(12):4319–4327.
   Web of Science ®Google Scholar
• Yarovsky I, Evans E. Computer simulation of structure and properties of crosslinked polymers: application to epoxy resins. Polymer. 2002;43(3):963–969.
   Web of Science ®Google Scholar
• Wu C, Xu W. Atomistic molecular modelling of crosslinked epoxy resin. Polymer. 2006;47(16):6004–6009.
   Web of Science ®Google Scholar
• Varshney V, Patnaik SS, Roy AK, Farmer BL. A molecular dynamics study of epoxy-based networks: cross-linking procedure and prediction of molecular and material properties. Macromolecules. 2008;41(18):6837–6842.
   Web of Science ®Google Scholar
• Gou J, Minaie B, Wang B, Liang Z, Zhang C. Computational and experimental study of interfacial bonding of single-walled nanotube reinforced composites. Comput Mater Sci. 2004;31(3–4):225–236.
   Web of Science ®Google Scholar
• Jang C, Lacy TE, Gwaltney SR, Toghiani H, Pittman CU Jr. Relative reactivity volume criterion for cross-linking: Application to vinyl ester resin molecular dynamics simulations. Macromolecules. 2012;45(11):4876–4885.
   Web of Science ®Google Scholar
• Rossi G, Giannakopoulos I, Monticelli L, Rostedt NK, Puisto SR, Lowe C, Taylor AC, Vattulainen I, Ala-Nissila T. A MARTINI coarse-grained model of a thermoset polyester coating. Macromolecules. 2011;44(15):6198–6208.
   Web of Science ®Google Scholar
• Liu H, Uhlherr A, Bannister MK. Quantitative structure–property relationships for composites: prediction of glass transition temperatures for epoxy resins. Polymer. 2004;45(6):2051–2060.
   Web of Science ®Google Scholar
• Ni Y, Zheng S, Nie K. Morphology and thermal properties of inorganic–organic hybrids involving epoxy resin and polyhedral oligomeric silsesquioxanes. Polymer. 2004;45(16):5557–5568.
   Web of Science ®Google Scholar
• Yang G, Fu S-Y, Yang J-P. Preparation and mechanical properties of modified epoxy resins with flexible diamines. Polymer. 2007;48(1):302–310.
   Web of Science ®Google Scholar
• Xie T, Rousseau IA. Facile tailoring of thermal transition temperatures of epoxy shape memory polymers. Polymer. 2009;50(8):1852–1856.
   Web of Science ®Google Scholar
• Liu W, Qiu Q, Wang J, Huo Z, Sun H. Curing kinetics and properties of epoxy resin–fluorenyl diamine systems. Polymer. 2008;49(20):4399–4405.
   Web of Science ®Google Scholar
• Bandyopadhyay A, Valavala PK, Clancy TC, Wise KE, Odegard GM. Molecular modeling of crosslinked epoxy polymers: the effect of crosslink density on thermomechanical properties. Polymer. 2011;52(11):2445–2452.
   Web of Science ®Google Scholar
• 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(38):7338–7364.
   Web of Science ®Google Scholar
• Shenogina NB, Tsige M, Patnaik SS, Mukhopadhyay SM. Molecular modeling approach to prediction of thermo-mechanical behavior of thermoset polymer networks. Macromolecules. 2012;45(12):5307–5315.
   Web of Science ®Google Scholar
• Ewald P. Evaluation of optical and electrostatic lattice potentials. Ann Phys. 1921;64(253):ll.
   Google Scholar
• Tosi M. Appendix A: evaluation of electrostatic lattice potentials by the ewald method. Solid State Phys. 1964;16:107–113.
   Google Scholar
• Sindt O, Perez J, Gerard J. Molecular architecture-mechanical behaviour relationships in epoxy networks. Polymer. 1996;37(14):2989–2997.
   Web of Science ®Google Scholar
• Theodorou DN, Suter UW. Detailed molecular structure of a vinyl polymer glass. Macromolecules. 1985;18(7):1467–1478.
   Web of Science ®Google Scholar
• Shuichi N. Constant temperature molecular dynamics methods. Prog Theor Phys Suppl. 1991;103:1–46.
   Google Scholar
• Berendsen HJ, Postma JPM, van Gunsteren WF, DiNola A, Haak J. Molecular dynamics with coupling to an external bath. J Chem Phys. 1984;81:3684.
   Web of Science ®Google Scholar
• Li C, Strachan A. Molecular simulations of crosslinking process of thermosetting polymers. Polymer. 2010;51(25):6058–6070.
   Web of Science ®Google Scholar
• Yang S, Qu J. Computing thermomechanical properties of crosslinked epoxy by molecular dynamic simulations. Polymer. 2012.
   Web of Science ®Google Scholar
• Parrinello M, Rahman A. Polymorphic transitions in single crystals: a new molecular dynamics method. J Appl Phys. 1981;52:7182.
   Web of Science ®Google Scholar
• May CA. Epoxy resins: chemistry and technology. New York: Marcel Dekker Inc.; 1988.
   Google Scholar
• Wu C. Simulated glass transition of poly (ethylene oxide) bulk and film: a comparative study. J Phys Chem B. 2011;115(38):11044–11052.
   PubMed Web of Science ®Google Scholar
• Yu X, Wu R, Yang X. Molecular dynamics study on glass transitions in atactic-polypropylene bulk and freestanding thin films. J Phys Chem B. 2010;114(15):4955–4963.
   PubMed Web of Science ®Google Scholar
• Yu Kq, Li Zs, Sun J. Polymer structures and glass transition: A molecular dynamics simulation study. Macromol Theory Imul. 2001;10(6):624–633.
   Web of Science ®Google Scholar
• Fried J, Ren P. Molecular simulation of the glass transition of polyphosphazenes. Comput Theor Polymer Sci. 1999;9(2):111–116.
   Google Scholar
• Fox T, Loshaek S. Influence of molecular weight and degree of crosslinking on the specific volume and glass temperature of polymers. J Polym Sci. 1955;15(80):371–390.
   Web of Science ®Google Scholar
• Lehmann A, König G, Rieder KH. Water absorption on perfect CaF2(1 1 1) studied with He scattering: experimental evidence for ordering of nanoclusters. Phys Rev Lett. 1994;73(23):3125.
   PubMed Web of Science ®Google Scholar
• Luo Z, Jiang J. Molecular dynamics and dissipative particle dynamics simulations for the miscibility of poly (ethylene oxide)/poly (vinyl chloride) blends. Polymer. 2010;51(1):291–299.
   Web of Science ®Google Scholar
• Meunier M. Diffusion coefficients of small gas molecules in amorphous cis-1, 4-polybutadiene estimated by molecular dynamics simulations. J Chem Phys. 2005;123(13):134906.
   PubMed Web of Science ®Google Scholar
• Einstein A. Elementary theory of the brownian motion. Z Elektrochem Angew Phys Chem. 1908;14:235–239.
   Google Scholar
• Morita H, Tanaka K, Kajiyama T, Nishi T, Doi M. Study of the glass transition temperature of polymer surface by coarse-grained molecular dynamics simulation. Macromolecules. 2006;39(18):6233–6237.
   Web of Science ®Google Scholar
• Baljon A, Williams S, Balabaev N, Paans F, Hudzinskyy D, Lyulin A. Simulated glass transition in free-standing thin polystyrene films. J Polym Sci B: Polym Phys. 2010;48(11):1160–1167.
   Web of Science ®Google Scholar