Multiscale Modeling of Epoxies and Epoxy-Based Composites
293
41. J.L. Tack, D.M. Ford, Thermodynamic and mechanical properties of epoxy resin DGEBF
crosslinked with DETDA by molecular dynamics. J. Mol. Graph. Model. 26(8), 1269–1275
(2008)
42. A. Shokuhfar, B. Arab, The effect of cross linking density on the mechanical properties and
structure of the epoxy polymers: molecular dynamics simulation. J. Mol. Model. 19(9), 3719–
3731 (2013)
43. L. Gao, Q. Zhang, H. Li, S. Yu, W. Zhong, G. Sui, X. Yang, Effect of epoxy monomer structure
on the curing process and thermo-mechanical characteristics of tri-functional epoxy/amine
systems: a methodology combining atomistic molecular simulation with experimental analyses. Polym. Chem. 8(13), 2016–2027 (2017)
44. Y. Fu, J.G. Michopoulos, J.-H. Song, On investigating the thermomechanical properties of
cross-linked epoxy via molecular dynamics analysis. Nanoscale Microscale Thermophys.
Eng. 21(1), 8–25 (2017)
45. J.C. Moller, S.A. Barr, E.J. Schultz, T.D. Breitzman, R.J. Berry, Simulation of fracture
nucleation in cross-linked polymer networks. JOM 65(2), 147–167 (2013)
46. J.C. Moller, G.S. Kedziora, S.A. Barr, T.D. Breitzman, R.J. Berry, Atomistic prediction of
plane stress behavior of glassy thermosets. Comput. Mater. Sci. 128, 257–277 (2017)
47. Z. Meng, M.A. Bessa, W. Xia, W. Kam Liu, S. Keten, Predicting the macroscopic fracture
energy of epoxy resins from atomistic molecular simulations. Macromolecules 49(24), 9474–
9483 (2016)
48. T. Okabe, Y. Oya, K. Tanabe, G. Kikugawa, K. Yoshioka, Molecular dynamics simulation of
crosslinked epoxy resins: curing and mechanical properties. Eur. Polym. J. 80, 78–88 (2016)
49. A. Bandyopadhyay, P.K. Valavala, T.C. Clancy, K.E. Wise, G.M. Odegard, Molecular
modeling of crosslinked epoxy polymers: the effect of crosslink density on thermomechanical
properties. Polymer 52(11), 2445–2452 (2011)
50. B. Koo, N. Subramanian, A. Chattopadhyay, Molecular dynamics study of brittle fracture in
epoxy-based thermoset polymer. Compos. Part B Eng. 95, 433–439 (2016)
51. V. Varshney, S.S. Patnaik, A.K. Roy, B.L. Farmer, A molecular dynamics study of epoxybased networks: cross-linking procedure and prediction of molecular and material properties.
Macromolecules 41(18), 6837–6842 (2008)
52. M. Langeloth, T. Sugii, M.C. Böhm, F. Müller-Plathe, The glass transition in cured epoxy
thermosets: a comparative molecular dynamics study in coarse-grained and atomistic resolution. J. Chem. Phys. 143(24), 243158 (2015)
53. N. Subramanian, B. Koo, A. Rai, A. Chattopadhyay, Molecular dynamics-based multiscale
damage initiation model for cnt/epoxy nanopolymers. J. Mater. Sci. 53(4), 2604–2617 (2018)
54. Z. Wang, Q. Lv, S. Chen, C. Li, S. Sun, S. Hu, Effect of interfacial bonding on interphase
properties in sio2/epoxy nanocomposite: a molecular dynamics simulation study. ACS Appl.
Mater. Interfaces 8(11), 7499–7508 (2016)
55. B. Mortazavi, O. Benzerara, H. Meyer, J. Bardon, S. Ahzi, Combined molecular dynamicsfinite element multiscale modeling of thermal conduction in graphene epoxy nanocomposites.
Carbon 60, 356–365 (2013)
56. B. Kim, J. Choi, H. Shin, M. Cho, Multiscale study on load transfer of epoxy nanocomposites,
in 21st International Conference on Composite Materials (2017)
57. S. Yu, S. Yang, M. Cho, Multi-scale modeling of cross-linked epoxy nanocomposites.
Polymer 50(3), 945–952 (2009)
58. S. Yang, F. Gao, J. Qu, A molecular dynamics study of tensile strength between a highlycrosslinked epoxy molding compound and a copper substrate. Polymer 54(18), 5064–5074
(2013)
59. G. Bahlakeh, B. Ramezanzadeh, A detailed molecular dynamics simulation and experimental
investigation on the interfacial bonding mechanism of an epoxy adhesive on carbon steel
sheets decorated with a novel cerium–lanthanum nanofilm. ACS Appl. Mater. Interfaces
9(20), 17536–17551 (2017)
293
41. J.L. Tack, D.M. Ford, Thermodynamic and mechanical properties of epoxy resin DGEBF
crosslinked with DETDA by molecular dynamics. J. Mol. Graph. Model. 26(8), 1269–1275
(2008)
42. A. Shokuhfar, B. Arab, The effect of cross linking density on the mechanical properties and
structure of the epoxy polymers: molecular dynamics simulation. J. Mol. Model. 19(9), 3719–
3731 (2013)
43. L. Gao, Q. Zhang, H. Li, S. Yu, W. Zhong, G. Sui, X. Yang, Effect of epoxy monomer structure
on the curing process and thermo-mechanical characteristics of tri-functional epoxy/amine
systems: a methodology combining atomistic molecular simulation with experimental analyses. Polym. Chem. 8(13), 2016–2027 (2017)
44. Y. Fu, J.G. Michopoulos, J.-H. Song, On investigating the thermomechanical properties of
cross-linked epoxy via molecular dynamics analysis. Nanoscale Microscale Thermophys.
Eng. 21(1), 8–25 (2017)
45. J.C. Moller, S.A. Barr, E.J. Schultz, T.D. Breitzman, R.J. Berry, Simulation of fracture
nucleation in cross-linked polymer networks. JOM 65(2), 147–167 (2013)
46. J.C. Moller, G.S. Kedziora, S.A. Barr, T.D. Breitzman, R.J. Berry, Atomistic prediction of
plane stress behavior of glassy thermosets. Comput. Mater. Sci. 128, 257–277 (2017)
47. Z. Meng, M.A. Bessa, W. Xia, W. Kam Liu, S. Keten, Predicting the macroscopic fracture
energy of epoxy resins from atomistic molecular simulations. Macromolecules 49(24), 9474–
9483 (2016)
48. T. Okabe, Y. Oya, K. Tanabe, G. Kikugawa, K. Yoshioka, Molecular dynamics simulation of
crosslinked epoxy resins: curing and mechanical properties. Eur. Polym. J. 80, 78–88 (2016)
49. A. Bandyopadhyay, P.K. Valavala, T.C. Clancy, K.E. Wise, G.M. Odegard, Molecular
modeling of crosslinked epoxy polymers: the effect of crosslink density on thermomechanical
properties. Polymer 52(11), 2445–2452 (2011)
50. B. Koo, N. Subramanian, A. Chattopadhyay, Molecular dynamics study of brittle fracture in
epoxy-based thermoset polymer. Compos. Part B Eng. 95, 433–439 (2016)
51. V. Varshney, S.S. Patnaik, A.K. Roy, B.L. Farmer, A molecular dynamics study of epoxybased networks: cross-linking procedure and prediction of molecular and material properties.
Macromolecules 41(18), 6837–6842 (2008)
52. M. Langeloth, T. Sugii, M.C. Böhm, F. Müller-Plathe, The glass transition in cured epoxy
thermosets: a comparative molecular dynamics study in coarse-grained and atomistic resolution. J. Chem. Phys. 143(24), 243158 (2015)
53. N. Subramanian, B. Koo, A. Rai, A. Chattopadhyay, Molecular dynamics-based multiscale
damage initiation model for cnt/epoxy nanopolymers. J. Mater. Sci. 53(4), 2604–2617 (2018)
54. Z. Wang, Q. Lv, S. Chen, C. Li, S. Sun, S. Hu, Effect of interfacial bonding on interphase
properties in sio2/epoxy nanocomposite: a molecular dynamics simulation study. ACS Appl.
Mater. Interfaces 8(11), 7499–7508 (2016)
55. B. Mortazavi, O. Benzerara, H. Meyer, J. Bardon, S. Ahzi, Combined molecular dynamicsfinite element multiscale modeling of thermal conduction in graphene epoxy nanocomposites.
Carbon 60, 356–365 (2013)
56. B. Kim, J. Choi, H. Shin, M. Cho, Multiscale study on load transfer of epoxy nanocomposites,
in 21st International Conference on Composite Materials (2017)
57. S. Yu, S. Yang, M. Cho, Multi-scale modeling of cross-linked epoxy nanocomposites.
Polymer 50(3), 945–952 (2009)
58. S. Yang, F. Gao, J. Qu, A molecular dynamics study of tensile strength between a highlycrosslinked epoxy molding compound and a copper substrate. Polymer 54(18), 5064–5074
(2013)
59. G. Bahlakeh, B. Ramezanzadeh, A detailed molecular dynamics simulation and experimental
investigation on the interfacial bonding mechanism of an epoxy adhesive on carbon steel
sheets decorated with a novel cerium–lanthanum nanofilm. ACS Appl. Mater. Interfaces
9(20), 17536–17551 (2017)