Distance Geometry Algorithms in Molecular Modelling of Polymer and Composite Systems

Melnik, R.V.N.,  Uhlherr, A., Hodgkin, J. and de Hoog, F.

Computers and Mathematics with Applications, 45 (1--3), 515--534, 2003

Abstract:

In this paper, microscopic atomistically detailed models of polymer and composite systems are studied in the context of distance geometry algorithms. The development of such algorithms in the general framework of molecular modelling is closely associated with problems in computational optimisation and is pursued here as a key to a better understanding of properties of polymer and composite systems at the macroscopic level. Applications of two distance geometry algorithms to topological optimisation of alkane chains and bulk decane structures are discussed with results of numerical simulations.