Coarse-grained molecular dynamics simulations of ionic polymer networks

Mechanics of Time-Dependent Materials

Volumn 12, Issue 3, 2008, Pages 205-220

  Dirama, T E ^a   Varshney, V ^a   Anderson, K L ^b   Shumaker, J A ^c   Johnson, J A ^d  

^a UNIVERSAL TECHNOLOGY CORPORATION   (United States)

^b PROCTER AND GAMBLE COMPANY   (United States)

^c UNIVERSITY OF DAYTON RESEARCH INSTITUTE   (United States)

^d AIR FORCE RESEARCH LABORATORY   (United States)

Author keywords

Coarse grained modeling; Ionic bonds; Molecular dynamics simulations; Polymer networks; Self healing; Toughness

Indexed keywords

DEFORMATION; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; NANOFLUIDICS; QUANTUM CHEMISTRY; STRESS-STRAIN CURVES; STRESSES;

COARSE-GRAINED; COARSE-GRAINED MODELING; COARSE-GRAINED MOLECULAR DYNAMICS SIMULATIONS; IONIC BONDS; IONIC PAIRS; IONIC POLYMERS; MOLECULAR DYNAMICS SIMULATIONS; NETWORK STRUCTURES; POLYMER NETWORKS; POLYMERIC NETWORKS; SELF-HEALING; SHEAR MODES; STRESS RESPONSES; STRESS-STRAIN BEHAVIORS; TIME-DEPENDENT BEHAVIOR; TOUGHNESS; TWO TYPES;

DYNAMICS;

EID: 49749136117     PISSN: 13852000     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11043-008-9058-5     Document Type: Article

References (22)

1. Balazs, A.C.: Modeling self-healing materials. Mater. Today 10, 18-23 (2007). doi: 10.1016/S1369-7021(07)70205-5
2. Becker, O., Cheng, Y.-B., Varley, R.J., Simon, G.P.: Layered silicate nanocomposites based on various high-functionality epoxy resins: the influence of cure temperature on morphology, mechanical properties, and free volume. Macromolecules 36, 1616-1625 (2003). doi: 10.1021/ma0213448
3. Cook, W.D., Mayr, A.E., Edward, G.H.: Yielding behaviour in model epoxy thermosets, II: temperature dependence. Polymer (Guildf.) 39, 3725-3753 (1998). doi: 10.1016/S0032-3861(97)10335-4
4. Deng, S., Hou, M., Ye, L.: Temperature-dependent elastic moduli of epoxies measured by DMA and their correlations to mechanical testing data. Polym. Test. 26, 803-813 (2007). doi: 10.1016/j.polymertesting.2007.05.003
5. Din, X.D., Michaelides, E.E.: Transport processes of water and protons through micropores. AIChE J. 44, 35-47 (1998). doi: 10.1002/aic.690440106
6. Eisenberg, A., Hird, B., Moore, R.B.: A new multiplet-cluster model for the morphology of random ionomers. Macromolecules 23, 4098-4107 (1990). doi: 10.1021/ma00220a012
7. Elliott, J.A., Hanna, S., Cooley, G.E.: Atomistic simulation and molecular dynamics of model systems for perfluorinated ionomer membranes. Phys. Chem. Chem. Phys. 1, 4855-4863 (1999). doi: 10.1039/a905267d
8. 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). doi: 10.1021/ma035760j
9. Kambour, R.P.: Correlations of the dry crazing resistance of glassy polymers with other physical properties. Polym. Commun. (Guildf.) 24, 292-296 (1983)
10. Kessler, M.R.: Self-healing: a new paradigm in materials design. Proc. Inst. Mech. Eng. G 221, 479-495 (2007). doi: 10.1243/09544100JAERO172
11. Kitagawa, M.: Power law relationship between yield stress and shear modulus for glassy polymers. J. Polym. Sci. Polym. Phys. Ed. 15, 1601-1611 (1977). doi: 10.1002/pol.1977.180150907
12. Pascault, J.-P., Sautereau, H., Verdu, J., Williams, R.J.J.: Thermoseting Polymers. Marcel Dekker, New York (2002)
13. Plimpton, S.: Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117, 1-19 (1995). doi: 10.1006/jcph.1995.1039
14. Stevens, M.J.: Interfacial fracture between highly cross-linked polymer networks and a solid surface: effect of interfacial bond density. Macromolecules 34, 2710-2718 (2001). doi: 10.1021/ma000553u
15. Tadano, K., Hirasawa, E., Yamamoto, H., Yano, S.: Order-disorder transition of ionic clusters in ionomers. Macromolecules 22, 226-233 (1989). doi: 10.1021/ma00191a043
16. Tcharkhtchi, A., Faivre, S., Roy, L.E., Trotignon, J.P., Verdu, J.: Mechanical properties of thermosets, part I: tensile properties of an anhydride cured epoxy. J. Mater. Sci. 31, 2687-2692 (1996). doi: 10.1007/BF00687301
17. Tsige, M., Stevens, M.J.: Effect of cross-linker functionality on the adhesion of highly cross-linked polymer networks: a molecular dynamics study of epoxies. Macromolecules 37, 630-637 (2004). doi: 10.1021/ma034970t
18. Tsige, M., Lorenz, C.D., Stevens, M.J.: Role of network connectivity on the mechanical properties of highly cross-linked polymers. Macromolecules 37, 8466-8472 (2004). doi: 10.1021/ma049074b
19. Verlet, L.: Computer "experiments" on classical fluids, I: thermodynamical properties of Lennard-Jones molecules. Phys. Rev. 159, 98-103 (1967). doi: 10.1103/PhysRev.159.98
20. Vishnyakov, A., Neimark, A.V.: Molecular simulation study of nafion membrane solvation in water and methanol. J. Phys. Chem. B 104, 4471-4478 (2000). doi: 10.1021/jp993625w
21. Yamini, S., Young, R.J.: The mechanical properties of epoxy resins. J. Mater. Sci. 15, 1823-1832 (1980). doi: 10.1007/BF00550603
22. Yarovsky, I., Evans, E.: Computer simulation of structure and properties of crosslinked polymers: application to epoxy resins. Polymer (Guildf.) 43, 963-969 (2002). doi: 10.1016/S0032-3861(01)00634-6