A 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. © 1980 American Institute of Physics.

A computer model of molecular arrangement in a n-paraffinic liquid / Vacatello, Michele; Avitabile, Gustavo; P., Corradini; Tuzi, Angela. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 73:(1980), pp. 548-552.

A computer model of molecular arrangement in a n-paraffinic liquid

VACATELLO, MICHELE;AVITABILE, GUSTAVO;TUZI, ANGELA
1980

Abstract

A 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. © 1980 American Institute of Physics.
1980
A computer model of molecular arrangement in a n-paraffinic liquid / Vacatello, Michele; Avitabile, Gustavo; P., Corradini; Tuzi, Angela. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 73:(1980), pp. 548-552.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11588/466980
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