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International Journal for Multiscale Computational Engineering
IF: 1.016 5-Year IF: 1.194 SJR: 0.452 SNIP: 0.68 CiteScore™: 1.18

ISSN Print: 1543-1649
ISSN Online: 1940-4352

International Journal for Multiscale Computational Engineering

DOI: 10.1615/IntJMultCompEng.v7.i5.30
pages 409-417

Quantum Mechanical Simulations and Experimental Evaluations of the Catalysis Reaction of the Reactions of Epoxy Resins with 1-Imidazole and 1-Dimethylbenzylamine

B. Singh
ABB Switzerland Ltd. Corporate Research, Baden-Dattwil CH-5405, Switzerland
O. Fritz
ABB Switzerland Ltd. Corporate Research, Baden-Dattwil CH-5405, Switzerland
A. Simperler
Accelrys Ltd., Cambridge CB1 0WN, U.K.
C. Menke
Accelrys GmbH, D-85598 Baldham, Germany

ABSTRACT

In this article, the rate of epoxy curing with two different accelerators, i.e., 1-imidazole (MI) and 1-dimethylbenzylamine (DMBA), is experimentally investigated. It has been found that the rate of MI-cured epoxy is higher than that of its DMBA-cured counterpart. Moreover, it has been observed that the Tg of MI-cured epoxy was higher than that of DMBA-cured epoxy. To understand this phenomenon, a quantum mechanical density functional theory code (DMol3) was used to simulate the epoxy reaction using these accelerator molecules to study their effectiveness. This was carried out by analyzing the heights of energy barriers of different polymeric reaction steps and studying the geometry of transition states. From the simulations, it was established that the DMBA epoxy is slower because of its geometric steric hindrance and higher energy of the barrier at the initiation, propagation, and termination steps.

REFERENCES

  1. Pascault, J.-P., Sautereau, H., Verdu, J., and Williams, R. J. J., Thermosetting Polymers.

  2. Kim, J. K., Kim, S. D., Joo, H. J., Hwang, B. S., and Yuck, J. I., Mechanisms and kinetics of cure reactions for a tertiary amine accelerated-epoxy/anhydride system.

  3. DMol<sup>3</sup>, Materials Studio 4.3.

  4. Perdew, J. P., Burke, K., and Ernzerhof, M., Generalized gradient approximation made simple. DOI: 10.1103/PhysRevLett.77.3865

  5. Delley, B., The conductor-like screening model for polymers and surfaces. DOI: 10.1080/08927020600589684

  6. Klamt, A., and Sch&#252;&#252;rmann, G., COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. DOI: 10.1039/P29930000799

  7. Synthia, Materials Studio 4.3.

  8. Bicerano, J., Prediction of Polymer Properties.

  9. Forcite, Materials Studio 4.3.

  10. Rapp&#233;, A. K., Casewit, C. J., Colwell, K. S., Goddard, W. A., and Skiff, W. M., UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. DOI: 10.1021/ja00051a040

  11. Halgren, T. A., and Lipscomb, W. N., The synchronous-transit method for determining reaction pathways and locating molecular transition states. DOI: 10.1016/0009-2614(77)80574-5

  12. Henkelman, G., and J&#243;nsson, H., Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. DOI: 10.1063/1.1323224

  13. Kim, W. S., Houbertz, R., Lee, T. H., and Byeong-Soo, B. A. E., Effect of photoinitiator on photopolymerisation of inorganic-organic hybrid polymers (ORMOCER). DOI: 10.1002/polb.20063


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