Modelling of polymers

Of particular interest has been the study of the polymer configurations at the solid-liquid interface. Beginning with lattice theories, early models of polymer adsorption captured most of the features of adsorption such as the loop, train, and tail structures and the influence of the surface interaction parameter (see Refs. 57, 58, 62 for reviews of older theories). These lattice models have been expanded on in recent years using modem computational methods [63,64] and have allowed the calculation of equilibrium partitioning between a poly-... 

Two-dimensional models can be used to provide effective approximations in the modelling of polymer processes if the flow field variations in the remaining (third) direction are small. In particular, in axisymraetric domains it may be possible to ignore the circumferential variations of the field unlaiowns and analytically integrate the flow equations in that direction to reduce the numerical model to a two-dimensional form. 

As mentioned in Chapter 2, the numerical solution of the systems of algebraic equations is based on the general categories of direct or iterative procedures. In the finite element modelling of polymer processing problems the most frequently used methods are the direet methods. 

Iterative solution methods are more effective for problems arising in solid mechanics and are not a common feature of the finite element modelling of polymer processes. However, under certain conditions they may provide better computer economy than direct methods. In particular, these methods have an inherent compatibility with algorithms used for parallel processing and hence are potentially more suitable for three-dimensional flow modelling. In this chapter we focus on the direct methods commonly used in flow simulation models. 

PRACTICAL ASPECTS OF FINITE ELEMENT MODELLING OF POLYMER PROCESSING... 

Computational Modeling of Polymers J. Bicerano, Ed., Dekker, new York (1992). Computer Simulation of Polymers E. A. Coulbourne, Ed., Longman-Harlow, London (1992). 

Quantum meehanieal modeling of polymer systems is reviewed in... 

The bond fluctuation model (BFM) [51] has proved to be a very efficient computational method for Monte Carlo simulations of linear polymers during the last decade. This is a coarse-grained model of polymer chains, in which an effective monomer consists of an elementary cube whose eight sites on a hypothetical cubic lattice are blocked for further occupation (see... 

The simplest model of polymers comprises random and self-avoiding walks on lattices [11,45,46]. These models are used in analytical studies [2,4], in particular in the numerical implementation of the self-consistent field theory [4] and in studies of adsorption of polymers [35,47-50] and melts confined between walls [24,51,52]. 

K. Binder. Monte Carlo and molecular dynamics simulations of amorphous polymers. In J. Bicerano, ed. Computational Modeling of Polymers. New York Marcel Dekker, 1992, pp. 221-295. 

R. Keshavaraj, R. W. Tock, and D. Haycook, Feedforward Neural Network Modeling of Biaxial Deformation of Airbag Fabrics ANTEC 95 Proceedings, SPE Technical Papers, Modeling of Polymer Properties and Processes, Boston (May 1995). 

Flow-induced degradation is intimately related to the nonequilibrium conformation of polymer coils and any attempt to interpret the process beyond the phenomenological stage would be incomplete without a sound understanding of chain dynamics. To make the paper self-contained and to provide a theoretical basis for the discussion, we have included some fundamental models of polymer dynamics in the next section which may also serve as a guideline for future work in the field of polymer degradation in flow. For the first-time reader, however, this section is not absolutely necessary. Further, any reader familiar with molecular rheology or interested only in experimental results can skip this section, only to go back whenever a reference is needed. 

Our laboratory has planned the theoretical approach to those systems and their technological applications from the point of view that as electrochemical systems they have to follow electrochemical theories, but as polymeric materials they have to respond to the models of polymer science. The solution has been to integrate electrochemistry and polymer science.178 This task required the inclusion of the electrode structure inside electrochemical models. Apparently the task would be easier if regular and crystallographic structures were involved, but most of the electrogenerated conducting polymers have an amorphous and cross-linked structure. 

The topic of molecular motion is an active one in experimental and theoretical polymer physics, and we may expect that in time the simple reptation model will be superseded by more sophisticated models. However, in the form presented here, reptation is likely to remain important as a semi-quantitative model of polymer motion, showing as it does the essential similarity of phenomena which have their origin in the flow of polymer molecules. 

Finite Element Modeling of Polymer Flow and Heat Transfer in Processing Equipment... 

DUMAS DIXIT Modeling of Polymer FUfw and Heat Transfer... 

Hamielec, A.E., Computer Applications Modeling of Polymer Reactor Systems , Proceedings - Polymer Characterization Conference, Cleveland State University. Division of Continuing Mucation, Qeveland, Ohio, April 30 - May 1, 1974. 

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