Atomistic Molecular Modeling of Electric Field Poling of Nonlinear Optical Polymers

Challenges and Advances in Computational Chemistry and Physics

Volumn 1, Issue , 2006, Pages 337-357

  Leahy Hoppa, Megan R ^a   French, Joseph A ^a   Cunningham, Paul D ^a   Hayden, L Michael ^a  

^a UNIVERSITY OF MARYLAND BALTIMORE COUNTY   (United States)

Author keywords

Atomistic molecular modeling; nonlinear optical polymers

Indexed keywords

EID: 79952145874     PISSN: 25424491     EISSN: 25424483     Source Type: Book Series    
DOI: 10.1007/1-4020-4850-5_11     Document Type: Chapter

References (53)

1. Kim, W.-K., Hayden, L.M.: Fully atomistic modeling of an electric field poled guest-host nonlinear optical polymer, J. Chem. Phys. 111, 5212–5222 (1999)
2. Robinson, B.H., Dalton, L.R.: Monte carlo statistical mechanical simulations of the competition of intermolecular electrostatic and poling-field interactions in defining macroscopic electro-optic activity for organic chromophore/polymer materials, J. Phys. Chem. A 104(20), 4785–4795 (2000)
3. Makowska-Janusik, M., Reis, H., Papadopoulos, M.G., Economou, I.G., Zacharopoulos, N.: Molecular dynamics simulations of electric field poled nonlinear optical chromophores incorporated in a polymer matrix, J. Phys. Chem. B 108(2), 588–596 (2004)
4. Nielsen, R.D., Rommel, H.L., Robinson, B.H.: Simulation of the loading parameter in organic nonlinear optical materials, J. Phys. Chem. B 108(25), 8659–8667 (2004)
5. Theodorou, D.N., Suter, U.W.: Detailed molecular structure of a vinyl polymer glass, Macromolecules 18, 1467 (1985)
6. Theodorou, D.N., Suter, U.W.: Local structure and the mechanism of response to elastic deformation in a glassy polymer, Macromolecules 19, 379–387 (1986)
7. Theodorou, D.N., Suter, U.W.: Atomistic modeling of mechanical properties of polymeric glasses, Macromolecules 19, 139–154 (1986)
8. ′-isopropyulidenediphenol, Macromolecules 24(22), 5970 (1991)
9. ′-isopropylidenediphenol, Macromolecules 24, 5956–5961 (1991)
10. ′-isopropylidenediphenol, Macromolecules 24, 5962–5969 (1991)
11. Kim, E.G., Misra, S., Mattice, W.L.: Atomistic models of amorphous polybutadienes. 2. Poly(1.4-trans-butadiene), poly(1,2-butadiene), and a random copolymer of 1,4-trans-butadiene, 1,4-cis-butadiene, and 1,2-butadiene, Macromolecules 26, 3424–3431 (1993)
12. Li, Y., Mattice, W.L.: Atom-based modeling of amorphous 1,4-cis-polybutadiene, Macromolecules 25, 4942–4947 (1992)
13. Rigby, D., Roe, R.J.: Molecular dynamics simulation of polymer liquid and glass. 4. Free volume distribution, Macromolecules 23(26), 5312–5319 (1990)
14. Rigby, D., Roe, R.-J.: Molecular dynamics simulation of polymer liquid and glass. I. Glass transition, J. Chem. Phys. 87(12), 7285–7292 (1987)
15. Rigby, D., Roe, R.J.: Molecular dynamics simulation of polymer liquid and glasss. Ii. Short range order and orientation correlation, J. Chem. Phys. 89(8), 5280–5290 (1988)
16. Rigby, D., Roe, R.J.: Molecular dynamics simulation of polymer liquid and glass. 3. Chain conformation, Macromolecules 22, 2259–2264 (1989)
17. Greenfield, M.L., Theodorou, D.N.: Geometric analysis of diffusion pathways in glassy and melt atactic polypropylene, Macromolecules 26, 5461–5472 (1993)
18. Misra, S., Mattice, W.L.: Atomistic models of amorphous polybutadienes. 3. Static free volume, Macromolecules 26, 7274 (1993)
19. Fan, C.F., Cagin, T., Shi, W., Smith, K.A.: Local chain dynamics of a model polycarbonate near glass transition temperature: A molecular dynamics simulation, Macromol. Th. Sim. 6, 83–102 (1997)
20. Takeuchi, H., Roe, R.-J.: Molecular dynamics simulation of local chain motion in bulk amorphous polymers. I. Cynamics above the glass transition, J. Chem. Phys. 94, 7446 (1991)
21. Adolf, D.B., Ediger, M.D.: Brownian dynamics simulations of local motions in polyisoprene, Macromolecules 24, 5834 (1991)
22. Kim, E.-G., Mattice, W.L.: Local chain dynamics of bulk amorphous polybutadienes: A molecular dynamics study, J. Chem. Phys. 101, 6242–6250 (1994)
23. Moe, N.E., Ediger, M.D.: Computer simulations of polyisoprene local dynamics in vacuum, solution, and the melt: Are conformational transitions always important? Macromolecules 29(16), 5484–5492 (1996)
24. Muller-Plathe, F., Rogers, S.C., Gunstern, W.F.V.: Diffusion coefficients of penetrant gases in polyisobutylene can be calculated correctly by molecular dynamics simulations, Macromolecules 25, 6722–6724 (1992)
25. Pant, P.V.K., Boyd, R.H.: Molecular dynamics simulation of diffusion of small penetrants in polymers, Macromolecules 26, 679–686 (1993)
26. Gusev, A.A., Suter, U.W., Moll, D.J.: Relationship between jelium transport and molecular motions in a glassy polcarbonate, Macromolecules 28, 2582–2584 (1995)
27. Soldera, A.: Energetic analysis of the two pmma chain tacticities and pma through molecular dynamics simulations, Polymer 43, 4269–4275 (2002)
28. Soldera, A.: Comparison between the glass transition temperatures of the two pmma tacticities: A molecular dynamics simulation point of view, Macromol. Symp. 133, 21–23 (1998)
29. Paul, W.: Molecular dynamics simulations of the glass transition in polymer melts, Polymer 45,3901–3905 (2004)
30. Dalton, L.R., Harper, A.W., Robinson, B.H.: The role of London forces in defining noncentrosymmetric order of high dipole moment-high hyperpolarizability chromophores in electrically poled polymeric thin films, Proc. Nat. Acad. Sci. USA 94, 4842–4847 (1997)
31. Piekara, A.: A theory of electric polarization, electro-optical kerr effect and electric saturation in liquids and solutions, Proc. Royal Soc. London. Series A, Math. Phys. Sci. 172(950), 360–383 (1939)
32. London, F.: The general theory of molecular forces, Trans. Farad. Soc. 33, 8–26 (1937)
33. Harper, A.W., Sun, S., Dalton, L.R., Garner, S.M., Chen, A., Kalluri, S., Steier, W.H., Robinson, B.H.: Translating microscopic optical nonlinearity into macroscopic optical nonlinearity: The role of chromophore-chromophore electrostatic interactions, J. Opt. Soc. of Am. B 15(1), 329–337 (1998)
34. Robinson, B.H., Dalton, L.R., Harper, A.W., Ren, A., Wang, F., Zhang, C., Todorova, G., Lee, M., Aniszfeld, R., Garner, S., Chen, A., Steier, W.H., Houbrecht, S., Persoons, A., Ledoux, I., Zyss, J., Jen, A.K.Y.: The molecular and supramolecular engineering of polymeric electro-optic materials, Chem. Phys. 245, 35 (1999)
35. Allen, M.P., Tildesley, D.J.: Computer simulation of liquids. Clarendon Press, Oxford (1987)
36. 2, San Diego, CA.
37. Hagler, A.T., Huler, E., Lifson, S.: Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond for amide crystals, J. Am. Chem. Soc. 96(17), 5319–5327 (1974)
38. Kitson, D.H., Hagler, A.T.: Theoretical studies of the structure and molecular dynamics of a peptide crystal, Biochem. 27(14), 5246–5257 (1988)
39. Berendsen, H.J.C., Spoel, D.v.d., Drunen, R.v.: Gromacs: A message-passing parallel molecular dynamics implementation, Comp. Phys. Comm. 91(1–3), 43–56 (1995)
40. Lindahl, E., Hess, B., Spoel, D.J.V.d.: Gromacs 3.0: A package for molecular simulation and trajectory analysis, J. Mol. Model. 7(8), 306–317 (2001)
41. Spoel, D.J.v.d., Buuren, A.R.v., Apol, E., Tieleman, P.J., Sijbers, A.L.T.M., Hess, B., Feenstra, K.A., Lindahl, E., Drunen, R.v., Berendsen, H.J.C.: Gromacs-user manual, Department of Biophysical Chemistry, University of Groningen, Groningen, Germany, 2002
42. Stewart, J.J.P.: Mopac, a semi-empirical molecular orbital program, Quantum Chemical Program Exchange No. 455, 1983
43. Hayden, L.M., Sinyukov, A.M., Leahy, M.R., French, J., Lindahl, P., Herman, W., Twieg, R.J., He, M.: New materials for optical rectification and electrooptic sampling of ultrashort pulses in the terahertz regime, J. Polym. Sci.: Part B: Polym. Phys. 41, 2492–2500 (2003)
44. Harris, K.D., Ayachitula, R., Strutz, S.J., Hayden, L.M., Twieg, R.J.: Dual use chromophores for photorefractive and irreversible photochromic applications, Appl. Opt. 40(17), 2895–2901 (2000)
45. Sinyukov A.M., Hayden, L.M.: Efficient electro-optic polymers for thz systems, J. Phys. Chem. B 108, 8515–8522 (2004)
46. Molecular Simulation, Inc, Amorphous builder, San Diego, CA.
47. Young, J.A., Farmer, B.L., Hinkley, J.A.: Molecular modeling of the poling of piezoelectric polyimides, Polym. 40(10), 2787–2795 (1999)
48. Hayden, L.M., Brower, S.C., Strutz, S.J.: Pressure dependence of the depoling temperature in nonlinear optical polymers, Macromolecules 30(9), 2734–2737 (1997)
49. O’Reilly, J.M.: The effect of pressure on glass temperature and dielectric relaxation time of polyvinyl acetate, J. Polym. Sci. 57, 429 (1962)
50. Olabisi, O., Simha, R.: Pressure-volume-temperature studies of amorphous and crystallizable polymers. I. Experimental, Macromolecules 8(2), 206–210 (1975)
51. Quach, A., Simha, R.: Pressure-volume-temperature properties and transitions of amorphous polymers; polystyrene and poly (orthomethylstyrene), J. Appl. Phys. 42(12), 4592 (1971)
52. Woodcock, L.V.: Isothermal molecular dynamics calculations for liquid salts, Chem. Phys. Lett. 10, 257 (1971)
53. Swope, W.C., Anderson, H.C., Berens, P.H., Wilson, K.R.: A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters, J. Chem. Phys. 76, 637 (1982)