| Abstract
| - Molecular dynamics is used for the simulation of silicon-containing polymers with promising membranematerial properties. An atomistic force field is developed for the description of bond bending, torsional anglevariation, and nonbonded intra- and intermolecular interactions. Detailed ab initio quantum mechanicscalculations on corresponding monomers that appeared recently in the literature are used for the parametrizationof the bonded and nonbonded local intramolecular force field. For the intermolecular and nonbonded nonlocalintramolecular interactions, parameters are obtained from accurate force fields proposed in the literature forsimilar compounds. The force field is used subsequently for the calculation of thermodynamic, structure, anddynamic properties of two homopolymers, namely, poly(dimethylsilamethylene) and poly(dimethylsilatrimethylene), and their alternating copolymer. A wide range of temperatures and pressures is examined. Polymersystems of different molecular weights are simulated. Experimental data available for these polymers arevery limited. In all cases, simulation results are in good agreement with these data. Furthermore, simulationresults agree very well with empirical macroscopic correlations used widely for rubbery polymers for theproperties under consideration.
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