Molecular modelling of epoxy resin crosslinking experimentally validated by near-infrared spectroscopy
Source abstract
Abstract
Abstract Reliable simulation of polymers on an atomistic length scale requires a realistic representation of the cured material. A molecular modelling method for the curing of epoxy systems is presented, which is developed with respect to efficiency while maintaining a well equilibrated system. The main criterion for bond formation is the distance between reactive groups and no specific reaction probability is prescribed. The molecular modelling is studied for three different mixing ratios with respect to the curing evolution of reactive groups and the final curing stage. For the first time, the evolution of reactive groups during the curing process predicted by the molecular modelling is validated with near-infrared spectroscopy data, showing a good agreement between simulation results and experimental measurements. With the proposed method, deeper insights into the curing mechanism of epoxy systems can be gained and it allows us to provide reliable input data for molecular dynamics simulations of material properties.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Epoxy Resin Curing Processes · Advanced Polymer Synthesis and Characterization · Synthesis and properties of polymers
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (48)
Show source-provided references
1. Thermoplastic toughening of epoxy resins: a critical review10.1002/(SICI)1099-1581(199801)9:1<3::AID-PAT727>3.0.CO;2-I ↗
2. Matthew S. Radue, Benjamin D. Jensen, S. Gowtham, Danielle R. Klimek-McDonald, Julia A. King, and Gregory M. Odegard, ”Comparing the mechanical response of di-, tri-, and tetra-functional resin epoxies with reactive molecular dynamics”, in: Journal of Polymer Science Part B: Polymer Physics, Vol. 56 (Feb. 1, 2018), pp. 255–264, doi: https://doi.org/10.1002/polb.24539.10.1002/polb.24539 ↗
3. D.C. Doherty, B.N. Holmes, P. Leung, R.B. Ross, “Polymerization molecular dynamics simulations. Cross-linked atomistic models for poly (methacrylate) networks”, in: Computational and Theoretical Polymer Science, Vol. 8 (1998), pp. 169–178.10.1016/S1089-3156(98)00030-0 ↗
4. Atomistic molecular modelling of crosslinked epoxy resin10.1016/j.polymer.2006.06.025 ↗
5. Atomistic molecular simulations of structure and dynamics of crosslinked epoxy resin10.1016/j.polymer.2007.07.019 ↗
6. Computer simulation of structure and properties of crosslinked polymers: application to epoxy resins10.1016/S0032-3861(01)00634-6 ↗
7. Atomistic simulations of end-linked poly(dimethylsiloxane) networks: structure and relaxation10.1021/ma035760j ↗
8. Vikas Varshney, Soumya S. Patnaik, Ajit K. Roy, Barry L. Farmer, “A Molecular Dynamics Study of Epoxy-Based Networks: Cross-Linking Procedure and Prediction of Molecular and Material Properties”, in: Macromolecules Vol. 41 (Sept. 23, 2008), pp. 6837-6842, doi:10.1021/ma801153e.10.1021/ma801153e ↗
9. Molecular modeling of crosslinked epoxy polymers: the effect of crosslink density on thermomechanical properties10.1016/j.polymer.2011.03.052 ↗
10. The effects of competitive primary and secondary amine reactivity on the structural evolution and properties of an epoxy thermoset resin during cure: a molecular dynamics study10.1016/j.polymer.2018.02.062 ↗
11. Computing thermomechanical properties of crosslinked epoxy by molecular dynamic simulations10.1016/j.polymer.2012.08.045 ↗
12. Chunyu Li, Alejandro Strachan, “Molecular scale simulations on thermoset polymers: a review”, in: Journal of Polymer Science Part B: Polymer Physics, Vol. 53 (Jan. 15, 2015), pp. 103–122, doi: https://doi.org/10.1002/polb.23489.10.1002/polb.23489 ↗
13. Molecular dynamics simulation of crosslinked epoxy resins: curing and mechanical properties10.1016/j.eurpolymj.2016.04.019 ↗
14. Curing reaction of epoxy resin composed of mixed base resin and curing agent: Experiments and molecular simulation10.1016/j.polymer.2013.06.026 ↗
15. Changwoon Jang, Thomas E. Lacy, Steven R. Gwaltney, Hossein Toghiani, Charles U. Pittman, ”Relative Reactivity Volume Criterion for Cross-Linking: Application to Vinyl Ester Resin Molecular Dynamics Simulations”, in: Macromolecules, Vol. 45 (June 12, 2012), pp. 4876–4885, doi: https://doi.org/10.1021/ma202754d.10.1021/ma202754d ↗
16. Molecular simulations of crosslinking process of thermosetting polymers10.1016/j.polymer.2010.10.033 ↗
17. Molecular dynamics predictions of thermal and mechanical properties of thermoset polymer EPON862/DETDA10.1016/j.polymer.2011.04.041 ↗
18. A robust and reproducible procedure for cross-linking thermoset polymers using molecular simulation10.1039/C5SM02788H ↗
19. Molecular dynamics simulations of phenolic resin: Construction of atomistic models10.1016/j.polymer.2015.02.003 ↗
20. Joshua D. Monk, Eric W. Bucholz, Tane Boghozian, Shantanu Deshpande, Jay Schieber, Charles W. Bauschlicher, John W. Lawson, ”Computational and Experimental Study of Phenolic Resins: Thermal-Mechanical Properties and the Role of Hydrogen Bonding”, in: Macromolecules, Vol. 48 (Oct. 27, 2015), pp. 7670–7680, doi: https://doi.org/10.1021/acs.macromol.5b01183.10.1021/acs.macromol.5b01183 ↗
21. Large-scale molecular dynamics simulation of crosslinked phenolic resins using pseudo-reaction model10.1016/j.polymer.2016.09.069 ↗
22. Atsushi Izumi, Toshio Nakao, Mitsuhiro Shibayama, “Atomistic molecular dynamics study of crosslinked phenolic resins”, in: Soft Matter, Vol. 8 (2012), pp. 5283, doi: https://doi.org/10.1039/c2sm25067e.10.1039/c2sm25067e ↗
23. Nathan Sharp, Chunyu Li, Alejandro Strachan, Douglas Adams, R. Byron Pipes, ”Effects of water on epoxy cure kinetics and glass transition temperature utilizing molecular dynamics simulations”, in: Journal of Polymer Science Part B: Polymer Physics, Vol. 55 (Aug. 1, 2017), pp. 1150–1159, doi: https://doi.org/10.1002/polb.24357.18 January 30, 2019.
24. Lik-ho Tam, Denvid Lau, Chao Wu, ”Understanding interaction and dynamics of water molecules in the epoxy via molecular dynamics simulation”, in: Molecular Simulation (Nov. 2018), pp. 1–9, doi: https://doi.org/10.1080/08927022.2018.1540869.10.1080/08927022.2018.1540869 ↗
25. Computational and experimental 616 study of interfacial bonding of single-walled nanotube reinforced composites10.1016/j.commatsci.2004.03.002 ↗
26. Influence of the geometrical properties of the carbon nanotubes on the interfacial behavior of epoxy/CNT composites: a molecular modelling approach10.1016/j.commatsci.2013.05.057 ↗
27. From atomistic structure to thermodynamics and mechanical properties of epoxy/clay nanocomposites: investigation by molecular dynamics simulations10.1016/j.commatsci.2017.07.024 ↗
28. Molecular dynamics simulation of a novel kind of polymer composite incorporated with polyhedral oligomeric silsesquioxane (POSS)10.1016/j.commatsci.2011.06.009 ↗
29. The structure of amino-functionalized polyhedral oligomeric silsesquioxanes (POSS) studied by molecular dynamics simulations10.1016/j.commatsci.2012.05.057 ↗
30. Simultaneous DSC-FTIR spectroscopy: comparison of cross-linking kinetics of an epoxy/amine resin system10.1016/j.tca.2012.04.024 ↗
31. Analyzing the network formation and curing kinetics of epoxy resins by in situ near-infrared measurements with variable heating rates10.1016/j.tca.2015.08.008 ↗
32. Cure conversion of structural epoxies by cure state analysis and in situ cure kinetics using nondestructive NIR spectroscopy10.1016/j.tca.2017.01.010 ↗
33. Are finite elements appropriate for use in molecular dynamic simulations?10.1016/j.compscitech.2012.03.008 ↗
34. Lutz Nasdala, Andreas Kempe, Raimund Rolfes, “The molecular dynamic finite element method (MDFEM)”, in: Computers Materials and Continua, Vol. 19 (2010), p. 57.
35. Lutz Nasdala, Andreas Kempe, Raimund Rolfes, “Molecular Dynamic Finite Element Method (MDFEM)”, in: Computational Finite Element Methods in Nanotechnology, CRC Press, 2013, pp. 331–372.10.1201/b13002-10 ↗
36. Mechanical properties of boehmite evaluated by atomic force microscopy experiments and molecular dynamic finite element simulations10.1155/2016/5017213 ↗
37. Mechanical properties of epoxy/boehmite nanocomposites in dependency of mass fraction and surface modification – an experimental and numerical approach10.1016/j.polymer.2018.02.059 ↗
38. Olin Epoxy AIRSTONE 886H Hardener, Material Safety Data Sheet, UPPC GmbH, Schemmenberger Str. 39, 88487 Mietingen-Baltringen, Germany, Apr. 4, 2011.
39. Olin Epoxy AIRSTONE 880E Epoxy Resin, Material Safety Data Sheet, UPPC GmbH, Schemmenberger Str. 39, 88487 Mietingen-Baltringen, Germany, Apr. 4, 2011. 19 January 30, 2019.
40. Near-and mid-infrared spectroscopy studies of an epoxy reactive system10.1016/0924-2031(96)00027-6 ↗
41. FT-NIR spectroscopy: trends and application to the kinetic study of epoxy/triamine system (comparison with DSC and SEC results)10.1016/S0968-4328(96)00022-4 ↗
42. Strehmel · 2000
43. PACKMOL: a package for building initial configurations for molecular dynamics simulations10.1002/jcc.21224 ↗
44. Noel M. O’Boyle, Michael Banck, Craig A. James, Chris Morley, Tim Vandermeersch, Geoffrey R. Hutchison, “Open Babel: an open chemical toolbox”, in: Journal of Cheminformatics, Vol. 3 (2011), p. 33, doi: https://doi.org/10.1186/1758-2946-3-33.10.1186/1758-2946-3-33 ↗
45. The Open Babel Package, version 2.3.1 http://openbabel.org.
46. Jens Wackerfuß, “Molecular mechanics in the context of the finite element method”, in: International Journal for Numerical Methods in Engineering, Vol. 77 (Feb. 12, 2009), pp. 969–997, doi: https://doi.org/10.1002/nme.2442.10.1002/nme.2442 ↗
47. DREIDING: a generic force field for molecular simulations10.1021/j100389a010 ↗
48. Simone Melchionna, Giovanni Ciccotti, Brad Lee Holian, “Hoover NPT dynamics for systems varying in shape and size”, in: Molecular Physics, Vol. 78 (Feb. 20, 1993), pp. 533–544, doi: https://doi.org/10.1080/00268979300100371.10.1080/00268979300100371 ↗