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

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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.