Modeling oil paint network formation
Abstract
Polymerized oil paint is a strongly cross-linked network and analysis of the molecular topology is practically impossible. Insight in the structure is crucial to explain several degradation processes. In this study an advanced model, based on kinetic Monte Carlo and graph theory, is developed that simulates the formation of an oil paint network and provides the desired structural information. The basic assumption is that the reactivity of the monomers depends on their ability to form cross-links. The addition of three novel routines makes the model approach a real chemical system more accurately. Furthermore, an experimental validation of the model is discussed.References
Van den Berg, J., Van den Berg, K., Boon, J.
Determination of the degree of hydrolysis of oil paint
samples using a two-step derivatisation method and
on-column GC/MS. Progress in Organic Coatings, 41
, 143-155.
Geldof, M. Finding the suspect of the discolouration
of the floor.
http://slaapkamergeheimen.vangoghmuseum.nl/catego
ry/collaboration/?lang=en
Hamzehlou, S., Reyes, Y., Leiza, J.R. A new insight
into the formation of polymer networks: a kinetic
monte carlo simulation of the cross-linking
polymerization of s/dvb. Macromolecules, 46 (2013),
-9073
Soucek, M. D., Khattab, T., Wu, J. Review of
autoxidation and driers. Progress in Organic
Coatings, 73 (2012), 435-454.
Van Gorkum, R., Bouwman, E. The oxidative drying
of alkyd paint catalysed by metal
complexes. Coordination Chemistry Reviews, 249
(2005), 1709-1728.
Mastan, E., Zhu, S. Method of moments: A versatile
tool for deterministic modeling of polymerization
kinetics. European Polymer Journal, 68 (2015), 139-
Kryven, I., Iedema, P. D. Transition into the gel
regime for free radical crosslinking polymerisation in
a batch reactor. Polymer, 55 (2014), 3475-3489.
Kryven, I., Iedema, P. D. Topology evolution in
polymer modification. Macromolecular Theory and
Simulations, 23 (2014), 7-14.
Rapaport, D. C. The art of molecular dynamics
simulation. Cambridge University Press, Cambridge,
UK, 2004.
Gillespie, D.T. A general method for numerically
simulating the stochastic time evolution of coupled
chemical reactions. Journal of computational physics,
(1976), 403-434
Dušek, K.; Gordon, M.; Ross-Murphy, S.B. Graphlike
state of matter 10. Cyclization and concentration of
elastically active network chains in polymer networks.
Macromolecules, 11 (1978), 236-245.
White, B. Math 51 lecture notes: How Google ranks
web pages.
http://web.stanford.edu/class/math51/PageRank.pdf
Chakraborty, J., Kumar, J., Singh, M., Mahoney, A.
W., Ramkrishna, D. Inverse Problems in Population
Balances. Determination of Aggregation Kernel by
Weighted Residuals. Industrial & Engineering
Chemistry Research (2015)
Downloads
Published
Issue
Section
License
Permission to make digital or hard copies of all or part of this work for personal or classroom use is granted under the conditions of the Creative Commons Attribution-Share Alike (CC BY-SA) license and that copies bear this notice and the full citation on the first page.
