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RESEARCH PRODUCT

Dynamics of Dense Polymers: A Molecular Dynamics Approach

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The physics of polymeric materials[1, 2] is one of the most challenging problems in condensed matter physics today. It is a problem of great interest both from a fundamental viewpoint and for their various technical applications. In addition to theortical and experimental approaches, computer simulations[3–11] have played an important role in our present understanding of polymers. For static properties Monte Carlo methods have been widely used and give excellent results for static critical exponents. To investigate dynamic properties three different methods — Monte Carlo (MC)[3–7], molecular dynamics (MD)[8, 9] and Brownian dynamics methods[10] — have been used. Detailed microscopic dynamics of a specific polymer model has also been studied[11]. We show that while MD simulations have not been widely used for studies of polymeric systems, the method is in fact very general and efficient. Here we describe a continuum approach[12] which can be effectively used in a wide variety of systems, such as linear, ring or star polymers, from the dilute, single chain limit to a dense melt consisting of many long, entangled chains. For a dense polymer melt, we present for the first time simulations which cover the entire regime from Rouse to reptation dynamics and give strong evidence for the latter.