Discrete, dynamic polymer modeling: A pseudo‐diatomic model of lignin
Marc R. Roussel, Carmay Lim · Journal of Computational Chemistry · 1995
Abstract We have developed a novel simulation strategy based on cellular automata methods which can be used to simulate a variety of physicochemical processes, including those involved in polymerization. Our approach leads to dynamic, parallel models. This strategy can address several classes of questions in technologically or scientifically important systems for which only limited structural or dynamical information is available 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 lignification model captures the essence of the underlying physical processes, as evidenced by the fact that it reproduces satisfactorily many experimentally determined properties of lignin. Due to the inherent efficiency of parallel cellular automata, our simulation strategy shows great promise, particularly for modeling species of very high molecular weight (over 106 daltons). © 1995 John Wiley & Sons, Inc.