Dynamic Properties of Short Styrene Chains in Bulk Modelled by Computer Simulation
作者： M. Buchner , Th. Dorfmüller
DOI: 10.1007/978-94-009-1043-0_9
关键词: Normal mode 、 Energy minimization 、 Light scattering 、 Degrees of freedom (physics and chemistry) 、 Libration 、 Raman spectroscopy 、 Molecular physics 、 Harmonic 、 Periodic boundary conditions 、 Materials science
摘要: Disordered structures of styrene oligomers with five to ten monomeric units are developed in a cubic box using periodic boundary conditions. By energy minimization these brought detailed mechanical equilibrium. Harmonic analysis shows that, certain extent, side group libration is decoupled from the other degrees freedom suggesting simplified dynamical model for relaxational behaviour phenyl groups. Rotational Raman spectra calculated two limits harmonic chain motion and respectively. In light results common way evaluating low frequency amorphous polymers critically analysed. The scattering coupling coefficient, which usually assumed depend on quadratically, shown be sensitive chemical structure sample. This leads serious problems standard evaluation procedure this kind spectra.
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sci-hub.st 参考文章(27)
D. L. Weaire, The Vibrational Density of States of Amorphous Semiconductors Springer, Berlin, Heidelberg. pp. 13- 26 ,(1981) , 10.1007/978-3-642-81534-8_2
R. O. Pohl, Low Temperature Specific Heat of Glasses Springer, Berlin, Heidelberg. pp. 27- 52 ,(1981) , 10.1007/978-3-642-81534-8_3
Harald Böttger, Principles of the Theory of Lattice Dynamics ,(1983)
N.L. Allinger, Calculation of Molecular Structure and Energy by Force-Field Methods Advances in Physical Organic Chemistry. ,vol. 13, pp. 1- 82 ,(1976) , 10.1016/S0065-3160(08)60212-9
P. C. Hägele, L. Beck, Calculation of Phenyl Group Rotation in Polystyrene by Means of Semiempirical Potentials Macromolecules. ,vol. 10, pp. 213- 215 ,(1977) , 10.1021/MA60055A043
R. Biswas, D. R. Hamann, Simulated annealing of silicon atom clusters in Langevin molecular dynamics. Physical Review B. ,vol. 34, pp. 895- 901 ,(1986) , 10.1103/PHYSREVB.34.895
Doros N. Theodorou, Ulrich W. Suter, Local structure and the mechanism of response to elastic deformation in a glassy polymer Macromolecules. ,vol. 19, pp. 379- 387 ,(1986) , 10.1021/MA00156A026
Marvin Bishop, David Ceperley, H. L. Frisch, M. H. Kalos, Investigations of static properties of model bulk polymer fluids The Journal of Chemical Physics. ,vol. 72, pp. 3228- 3235 ,(1980) , 10.1063/1.439559
David Rigby, Ryong‐Joon Roe, Molecular dynamics simulation of polymer liquid and glass. I. Glass transition The Journal of Chemical Physics. ,vol. 87, pp. 7285- 7292 ,(1987) , 10.1063/1.453321
S.J. Spells, I.W. Shepherd, Low temperature specific heat calculations for amorphous polystyrene Chemical Physics Letters. ,vol. 45, pp. 606- 610 ,(1977) , 10.1016/0009-2614(77)80101-2