A computer model of molecular arrangement in a n -paraffinic liquid
1980; American Institute of Physics; Volume: 73; Issue: 1 Linguagem: Inglês
10.1063/1.439853
ISSN1520-9032
AutoresMichele Vacatello, G. Avitabile, Paolo Corradini, Angela Tuzi,
Tópico(s)Phase Equilibria and Thermodynamics
ResumoA computer model of a bulk liquid polymer was built to investigate the problem of local order. The model is made of C30 n-alkane molecules; it is not a lattice model, but it allows for a continuous variability of torsion angles and interchain distances, subject to realistic intra- and intermolecular potentials. Experimental x-ray scattering curves and radial distribution functions are well reproduced. Calculated properties like end-to-end distances, distribution of torsion angles, radial distribution functions, and chain direction correlation parameters, all indicate a random coil conformation and no tendency to form bundles of parallel chains.
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