MOLECULAR DYNAMICS SIMULATION OF POLYSTYRENE OLIGOMERS IN TETRAHYDROFURANE: EFFECT OF STEREOISOMERISM ON SIZE, SHAPE, AND DYNAMICS

VARTORELLI, M.; VEGA, J. R.; MEIRA, G. R.

Los Cocos, Córdoba

Simposio; V Argentine-Chilean Polymer Symposium - ARCHIPOL’09; 2009

Grupo de Polímeros

Molecular dynamics (MD) and Montecarlo simulations (MC) are numerical methods for sampling the phase space of model particle systems with interactions specified by a “force field” function. Even though MC sampling is about 3 times faster than MD (Ulmschneider et al., 2006), a critical drawback of the first is the difficulty for generating new acceptable structures in long, flexible, and solvated chains. Both methods can provide an atomistic description of macromolecules in solution that cannot at present be attained by any experimental technique. Size and shape are important characteristics of macromolecules in solution. Even though polystyrene (PS) and other mono-substituted vinyl polymers exhibit different tacticites, few works (Mattice et al., 2007) have investigated on the effect of tereoisomers on the average dimensions of polymeric molecules. We employed MD simulation to explore the effects of tacticity and concentration on some molecular parameters of PS oligomers in tetrahydrofurane (THF).force field” function. Even though MC sampling is about 3 times faster than MD (Ulmschneider et al., 2006), a critical drawback of the first is the difficulty for generating new acceptable structures in long, flexible, and solvated chains. Both methods can provide an atomistic description of macromolecules in solution that cannot at present be attained by any experimental technique. Size and shape are important characteristics of macromolecules in solution. Even though polystyrene (PS) and other mono-substituted vinyl polymers exhibit different tacticites, few works (Mattice et al., 2007) have investigated on the effect of tereoisomers on the average dimensions of polymeric molecules. We employed MD simulation to explore the effects of tacticity and concentration on some molecular parameters of PS oligomers in tetrahydrofurane (THF).