Molecular Structureal Characterization of Properties of Polymethacrylates by Molecular Modeling Techniques

Keun Yung Jung; Hyung Il Kim; juwhan Liu

Korea Polymer Journal, Vol.8, No.2, 59-65, April, 2000

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Molecular Structureal Characterization of Properties of Polymethacrylates by Molecular Modeling Techniques

Keun Yung Jung, Hyung Il Kim , and juwhan Liu^{1, †}

Department of Fine Chemicals Engineering and Chemistry, Chungnam National University, Taejon 305-764, Korea
¹Department of Polymer Science and Engineering, Chungnam National University, Taejon 305-764, Korea

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We simulated the conformational changes of polymethacrylates which have side chains with different lengths (methyl and butyl) by molecular dynamics simulation technique. Bulk states of atactic amorphous polymers relaxed at a higher temperature were generated. The chain behaviors of polymethacrylates were investigated upon varying temperature. Molecular structural information was then obtained by characterizing radial distribution function(RDF), mean square displacement, self diffusion constant, and Connolly surfaces, among other. The estimated self diffusion constants and RDF values of PMMA and PBMA were found to be in good agreement with our expectation in view of the chain flexibility.

[References]

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Knopp B, Suter UW, Gusev AA, Macromolecules, 30(20), 6107 (1997)
Bicerano J, Computational Modeling Polym., Dekker, New York (1992)
Roe RJ, Computer Simulation of Polymers, Prentice-Hall, Englewood Cliffs, NJ, 1991 (1991)
Colbourn EA, Computer Simulation of Polymers, Polymer Science and Technology Series, 1994 (1994)
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[Referenced By]

[Related Articles]

[1] Case FH, J. Comput. Aided Mater. Des., 3, 369 (1996)

[2] Knopp B, Suter UW, Macromolecules, 30(20), 6114 (1997)

[3] Knopp B, Suter UW, Gusev AA, Macromolecules, 30(20), 6107 (1997)

[4] Bicerano J, Computational Modeling Polym., Dekker, New York (1992)

[5] Roe RJ, Computer Simulation of Polymers, Prentice-Hall, Englewood Cliffs, NJ, 1991 (1991)

[6] Colbourn EA, Computer Simulation of Polymers, Polymer Science and Technology Series, 1994 (1994)

[7] Binder K, Monte Carlo and Molecular Dynamics Simulations in Polymer Science, Oxford University Press, New York, 1995 (1995)

[8] Flory PJ, Statistical Mechanics of Chain Molecules, reprinted edition, Oxford University Press, New York, 1998 (1998)

[9] Jorgensen WL, Tiradorives J, J. Phys. Chem., 100(34), 14508 (1996)

[10] Heermann DW, Computer Simulation Methods, Springer-Verlag, Berlin Heidelberg, 1990 (1990)

[11] Haile JM, Molecular Dynamics Simulation, John Wiley & Sons, 1992 (1992)

[12] Hutnik M, Gentile FT, Macromolecules, 24, 5962 (1991)

[13] Termonia Y, Macromolecules, 30(18), 5367 (1997)

[14] Apel UM, Hentschke R, Helfrich J, Macromolecules, 28(6), 1778 (1995)

[15] Sundararajan PR, Flory PJ, J. Am. Chem. Soc., 96, 5025 (1974)

[16] Sundararajan PR, Macromolecules, 12, 575 (1979)

[17] Vacatello M, Flory PJ, Macromolecules, 19, 405 (1986)

[18] Sundararajan PR, Macromolecules, 19, 415 (1986)

[19] Nicholson TM, Davies GR, Macromolecules, 30(18), 5501 (1997)

[20] Weiner SJ, Kollman PA, J. Am. Chem. Soc., 106, 765 (1984)

[21] Apel UM, Hentschke R, Helfrich J, Macromolecules, 28(6), 1778 (1995)

[22] Anderson HC, J. Chem. Phys., 72, 2384 (1980)

[23] Berendsen HJC, Postma JPM, van Gunsteren WF, DiNola A, Haak JR, J. Chem. Phys., 81, 3684 (1984)

[24] Polymer User Guide Part2, for Release4.0.0, MSI, San Diego, 1996 (1996)

[25] Mattice WL, Suter UW, Conformational Theory of Large Molecules, John Wiley & Sons, 1994 (1994)

[26] Connolly ML, J. Appl. Crystallography, 16, 548 (1983)

[27] Connolly ML, J. Am. Chem. Soc., 107, 1118 (1985)