DSpace
 

DSpace at IIT Bombay >
IITB Publications >
Article >

Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/4291

Title: Brownian dynamics simulation of diffusion-limited polymerization of rodlike molecules: Isotropic translational diffusion
Authors: GUPTA, JS
KHAKHAR, DV
Keywords: self-exchange
shear-flow
kinetics
association
reactivity
reduction
equation
Issue Date: 1997
Publisher: AMER INST PHYSICS
Citation: JOURNAL OF CHEMICAL PHYSICS, 107(8), 3289-3294
Abstract: Rigid rodlike polymers have considerable technological importance due to their excellent mechanical properties. The polymerization kinetics of such condensation polymers are qualitatively different from flexible polymers, and exhibit significant slowing at the later stages of the reaction. This is due to the slow rotational diffusion of the molecules to an appropriate configuration for reaction. In this work we have carried out Brownian dynamics (ED) simulations to obtain the effective rate constant for reaction between rodlike molecules in the presence of diffusional limitations. The theory of Northrup et nl. [J. Chem. Phys. 80, 1517 (1984)] for pairwise ED simulation of reactions is extended to the case of rodlike molecules assuming isotropic translational diffusion. The computed results are compared to exact analytical predictions. Good agreement between computation and theory is obtained over a wide range of parameter values. (C) 1997
URI: http://dspace.library.iitb.ac.in/xmlui/handle/10054/4291
http://hdl.handle.net/10054/4291
ISSN: 0021-9606
Appears in Collections:Article

Files in This Item:

File SizeFormat
149.pdf774.76 kBAdobe PDFView/Open
View Statistics

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

 

Valid XHTML 1.0! DSpace Software Copyright © 2002-2010  Duraspace - Feedback