DISCRETE, DYNAMIC POLYMER MODELING - A PSEUDO-DIATOMIC MODEL OF LIGNIN

We have developed a novel simulation strategy based on cellular automa ta methods which can be used to simulate a variety of physicochemical processes, including those involved in polymerization. Our approach le ads to dynamic, parallel models. This strategy can address several cla sses of questions in technologically or scientifically important syste ms for which only limited structural or dynamical information is avail able by current experimental techniques. We illustrate the use of our methods by creating a model of lignification in vivo. The monomers are represented by pseudo-diatomic molecules as a refinement to the usual point-particle geometry normally used in such models. Our lignificati on model captures the essence of the underlying physical processes, as evidenced by the fact that it reproduces satisfactorily many experime ntally determined properties of lignin. Due to the inherent efficiency of parallel cellular automata, our simulation strategy shows great pr omise, particularly for modeling species of very high molecular weight (over 10(6) daltons). (C) 1995 by John Wiley & Sons, Inc.