Sat, 26 Jul 2008 06:06:45 BST CiteULike: dchen's library [897 articles] http://www.citeulike.org/user/dchen/article/1790191 CiteULike.org en-gb Copyright © 2004-2008 citeulike.org http://www.citeulike.org/user/dchen/article/1790191 <i>The Journal of Chemical Physics, Vol. 123, No. 14. (2005)</i><br /><br />A simulation model of hard spheres capable of reversible assembly into chains, which then may reversibly cross-link into networks, has been studied through grand canonical Monte Carlo simulation. Effects of varying intra- and interchain bond strengths, chain flexibilities, and restrictions on cross-linking angle were investigated. Observations including chain-length distributions and phase separation could be captured in most cases using a simple model theory. The coupling of chain growth to cross-linking was shown to be highly sensitive to the treatment of cross-linking by chain ends. In some systems, ladderlike domains of several cross-links joining two chains were common, resulting from cooperativity in the cross-linking. Extended to account for this phenomenon, the model theory predicts that such cooperativity will suppress phase separation in weakly polymerizing chains and at high cross-link concentration. In the present model, cross-linking stabilizes the isotropic phase with respect to the nematic phase, causing a shift in the isotropic-nematic transition to higher monomer concentration than in simple equilibrium polymers. ©2005 American Institute of Physics Simulation and theory of self-assembly and network formation in reversibly cross-linked equilibrium polymers James Kindt doi:10.1063/1.2046629 The Journal of Chemical Physics, Vol. 123, No. 14. (2005) 2007-10-19T18:58:12-00:00 2005 The Journal of Chemical Physics 123 14 AIP emory gel polymer simulation