Material property prediction of thermoset polymers by molecular dynamics simulations

Acta Mechanica

Volumn 225, Issue 4-5, 2014, Pages 1187-1196

  Li, Chunyu ^a   Coons, Eric ^a   Strachan, Alejandro ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EPOXY RESINS; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; THERMOSETS;

CROSS-LINKERS; MOLECULAR DYNAMICS SIMULATIONS; NUMBER OF ACTIVE SITES; PROPERTY PREDICTIONS; THERMAL AND MECHANICAL PROPERTIES; THERMOSET POLYMERS;

POLYMERS;

EID: 84898026042     PISSN: 00015970     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00707-013-1064-2     Document Type: Conference Paper

References (45)

1. United States National Science Foundation: Simulation-Based Engineering Science. http://www.nsf.gov/pubs/reports/sbes-final-report.pdf
2. Allison J.: Integrated computational materials engineering: a perspective on progress and future steps. JOM 63, 15-18 (2011)
3. http://www.whitehouse.gov/sites/default/files/microsites/ostp/ materials-genome-initiative-final.pdf
4. Li C.Y.; Strachan A.: Molecular dynamics simulations on crosslinking process of thermosetting polymers. Polymer 51, 6058-6070 (2010)
5. Li C.Y.; Strachan A.: Molecular dynamics predictions of thermal and mechanical properties of thermoset polymer EPON862/DETDA. Polymer 52, 2920-2928 (2011)
6. Li C.Y.; Strachan A.: Effect of thickness on free-standing thermosetting polymeric nanofilms by molecular dynamics simulations. Macromolecules 44, 9448-9454 (2011)
7. Li C.Y.; Browning A.R.; Christensen S.; Strachan A.: Atomistic simulations on multilayer graphene reinforced epoxy composites. Compos. A: Appl. Sci. Manuf. 43, 1293-1300 (2012)
8. Li C.Y.; Medvedev G.; Caruthers J.M.; Strachan A.: Molecular dynamics simulations and experimental studies on glassy and rubbery thermomechanical properties of thermoset EPON825/33DDS. Polymer 53, 4222-4230 (2012)
9. Li C.Y.; Jaramillo E.; Strachan A.: Molecular dynamics simulation on cyclic deformation of an epoxy thermoset. Polymer 54, 881-890 (2013)
10. Jaramillo E.; Wilson N.; Christensen S.; Gosse J.; Strachan A.: Energy-based yield criterion for PMMA for large-scale molecular dynamics simulations. Phys. Rev. B 85, 024114 (2012)
11. Haley, B.P.; Li, C.Y.; Wilson, N.; Jaramillo, E.; Strachan, A.: Atomistic simulations of amorphous polymers with PolymerModeler. (unpublished)
12. Bermejo J.S.; Ugarte C.M.: Chemical crosslinking of PVA and prediction of material properties by means of fully atomistic MD simulations. Macromol. Theory Simul. 18, 259-267 (2009)
13. Bermejo J.S.; Ugarte C.M.: Influence of cross-linking density on the glass transition and structure of chemically cross-linked PVA: a molecular dynamics study. Macromol. Theory Simul. 18, 317-327 (2009)
14. Theriault, R.; Osswald, T.A.; Stradin, L.: Properties of thermosetting polymers during cure. In: Proceedings of the 55th Annual Technical Conference, pp. 766-773, Toronto, Canada (1997)
15. Morel E.; Bellenger V.; Bocquet M.; Verdu J.: Structure-properties relationships for densely cross-linked epoxide-amine systems based on epoxide or amine mixtures. J. Mater. Sci. 24, 69-75 (1989)
16. Marks M.J.; Snelgrove R.V.: Effect of conversion on the structure-property relationships of amine-cured epoxy thermosets. ACS Appl. Mater. Interface 1, 921-926 (2009)
17. Lee A.; McKenna G.B.: Effect of crosslink density on physical aging of epoxy networks. Polymer 29, 1812-1817 (1988)
18. Soni N.J.; Lin P.-H.; Khare R.: Effect of cross-linker length on the thermal and volumetric properties of cross-linked epoxy networks: a molecular simulation study. Polymer 53, 1015-1019 (2012)
19. Alder B.J.; Wainwright T.E.: Studies in molecular dynamics I: general method. J. Chem. Phys. 31, 459-466 (1959)
20. Rahman A.: Correlations in the motion of atoms in liquid argon. Phys. Rev. 136(2A), A405-A411 (1964)
21. Stachurski Z.H.: Deformation mechanisms and yield strength of amorphous polymers. Prog. Polym. Sci. 22, 407-474 (1997)
22. Rottler J.: Fracture in glassy polymers: a molecular modeling perspective. J. Phys. Condens. Matter. 21, 463101 (2009)
23. Hamerton I.; Heald C.R.; Howlin B.J.: Molecular modelling of the physical and mechanical properties of two polycyanurate network polymers. J. Mater. Chem. 6, 311-314 (1996)
24. Doherty D.C.; Holmes B.N.; Leung P.; Ross R.B.: Polymerization molecular dynamics simulations: I. Cross-linked atomistic models for poly(methacrylate) networks. Comp. Theor. Polymer Sci. 8, 169-178 (1998)
25. Yarovsky I.; Evans E.: computer simulation of structure and properties of crosslinked polymers: application to epoxy resins. Polymer 43, 963-969 (2002)
26. Heine D.R.; Grest G.S.; Lorenz C.D.; Tsige M.; Stevens M.J.: Atomistic simulations of end-linked poly(dimethylsiloxane) networks: structure and relaxation. Macromolecules 37, 3857-3864 (2004)
27. Wu C.F.; Xu W.J.: Atomistic molecular modelling of crosslinked epoxy resin. Polymer 47, 6004-6009 (2006)
28. Komarov P.V.; Chiu Y.T.; Chen S.M.; Khalatur P.G.; Reineker P.: Highly cross-linked epoxy resins: an atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure. Macromolecules 40, 8104-8113 (2007)
29. Varshney V.; Patnaik S.S.; Roy A.K.; Farmer B.L.: A molecular dynamics study of epoxy-based networks: cross-linking procedure and prediction of molecular and material properties. Macromolecules 41, 6837-6842 (2008)
30. Lin P.H.; Khare R.: Molecular simulation of cross-linked epoxy and epoxy-POSS nanocomposite. Macromolecules 42, 4319-4327 (2009)
31. Li, C.Y.; Strachan, A.: Molecular scale simulations on thermoset polymers: a review. J. Appl. Polym. Sci. (under review, 2013)
32. Verlet L.: Computer "experiments" on classical fluids: I. Thermodynamical properties of Lennard-Jones molecules. Phys. Rev. 159, 98-103 (1967)
33. Gear, W.C.: The Numerical Integration of Ordinary Differential Equations of Various Orders. ANL report 7126, Argonne National Laboratory (1966)
34. Dauber-Osguthorpe P.; Roberts V.A.; Osguthorpe D.J.; Wolff J.; Genest M.; Hagler A.T.: Structure and energetics of ligand binding to proteins: escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system. Proteins: Struct. Funct. Genet. 4, 31-47 (1988)
35. Brooks B.R.; Bruccoleri R.E.; Olafson B.D.; States D.J.; Swaminathan S.; Karplus M.: CHARMM: a program for macromolecular energy, minimization, and dynamics calculations. J. Comp. Chem. 4, 187-217 (1983)
36. Mayo S.L.; Olafson B.D.; Goddard W.A. III: DREIDING: a generic force field for molecular simulations. J. Phys. Chem. 94, 8897-8909 (1990)
37. Sun H.; Mumby S.J.; Maple J.R.; Hagler A.T.: An ab initio CFF93 all-atom force field for polycarbonates. J. Am. Chem. Soc. 116, 2978-2987 (1994)
38. 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 102, 7338-7364 (1998)
39. LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator), open source code. http://www.cs.sandia.gov/~sjplimp/lammps.html
40. Jang S.S.; Goddard W.A.: Structures and transport properties of hydrated water-soluble dendrimer-grafted polymer membranes for application to polymer electrolyte membrane fuel cells: classical molecular dynamics approach. J. Chem. Phys. C 111, 2759-2769 (2007)
41. Ferry J.D.: Viscoelastic Properties of Polymers. Wiley, New York (1980)
42. Sun L.; Warren G.L.; O'Reilly J.Y.; Everett W.N.; Lee S.M.; Davis D.; Lagoudas D.; Sue H.J.: Mechanical properties of surface functionalized SWCNT/epoxy composites. Carbon 46, 320-328 (2008)
43. Tao K.; Yang S.Y.; Grunlan J.C.: Effects of carbon nanotube fillers on the curing processes of epoxy resin-based composites. J. Appl. Polym. Sci. 102, 5248-5254 (2006)
44. Childers, C.H.; Wiggins, J.S.: Effect of epoxy composition on a thermosetting resin: a molecular dynamic study. In: SAMPLE Conference Proceedings (2012)
45. White S.R.; Mather P.T.; Smith M.J.: Characterization of the cure-state of DGEBA-DDS epoxy using ultrasonic, dynamic mechanical, and thermal probes. Polym. Eng. Sci. 42, 51-67 (2002)