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Monte Carlo simulation of network formation based on structural fragments in epoxy-anhydride systems

Khanna, Umang and Chanda, Manas (1996) Monte Carlo simulation of network formation based on structural fragments in epoxy-anhydride systems. In: Polymer, 37 (13). 2831-2844 .

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Official URL: http://dx.doi.org/10.1016/0032-3861(96)87648-8


A method combining the Monte Carlo technique and the simple fragment approach has been developed for simulating network formation in amine-catalysed epoxy-anhydride systems. The method affords a detailed insight into the nature and composition of the network, showing the distribution of various fragments. It has been used to characterize the network formation in the reaction of the diglycidyl ester of isophthalic acid with hexahydrophthalic anhydride, catalysed by benzyldimethylamine. Pre-gel properties like number and weight distributions and average molecular weights have been calculated as a function of epoxy conversion, leading to a prediction of the gel-point conversion. Analysis of the simulated network further yields other characteristic properties such as concentration of crosslink points, distribution and concentration of elastically active chains, average molecular weight between crosslinks, sol content and mass fraction of pendent chains. A comparison has been made of the properties obtained through simulation with those predicted by the fragment approach alone, which, however, gives only average properties. The Monte Carlo simulation results clearly show that loops and other cyclic structures occur in the gel. This may account for the differences observed between the results of the simulation and the fragment model in the post-gel phase. Copyright (C) 1996 Elsevier Science Ltd.

Item Type: Journal Article
Publication: Polymer
Publisher: Elsevier science
Additional Information: Copyright of this article belongs to Elsevier science.
Keywords: Monte Carlo simulation;epoxy-anhydride;structural fragments
Department/Centre: Division of Mechanical Sciences > Chemical Engineering
Date Deposited: 07 May 2011 05:13
Last Modified: 07 May 2011 05:13
URI: http://eprints.iisc.ac.in/id/eprint/37415

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