161
Views
0
CrossRef citations to date
0
Altmetric
Original Articles

Kinetic Monte Carlo Simulation of the Adsorption Competition of Epoxide Components on the Aluminium Oxide Surface

, , &
Pages 235-256 | Received 04 Jan 2010, Accepted 28 Aug 2010, Published online: 07 Dec 2011

REFERENCES

  • Knaup , J. M. , Köhler , C. , Frauenheim , T. , Blumenau , A. T. , Amkreutz , M. , Schiffels , P. , Schneider , B. and Hennemann , O.-D. 2006 . Computational Studies on Polymer Adhesion at the Surface of γ-Al2O3. I. The Adsorption of Adhesive Component Molecules from the Gas Phase . J. Phys. Chem. B , 110 : 20460 – 20468 .
  • Knaup , J. M. 2008 . Ph.D. thesis , Paderborn, , Germany : Universität Paderborn .
  • Knaup , J. M. , Tölle , P. , Köhler , C. and Frauenheim , T. 2009 . Quantum Mechanical Simulation Approaches Bridging Length and Time Scales for Simulation of Interface Reactions in Realistic Environments . Eur. Phys. J. St , 177 ( 1 ) : 1951 – 6355 .
  • Aufray , M. and Roche , A. A. 2008 . Is Gold Always Chemically Passive? Study and Comparison of the Epoxy-amine/Metals Interphases . Appl. Surf. Sci. , 254 ( 7 ) : 1936 – 1941 .
  • Kundin , J. , Radke de Cuba , M. , Gemming , S. and Emmerich , H. 2009 . Two-scale Modelling of Adsorption Processes at Structured Surfaces . Physica D , 238 ( 2 ) : 117 – 125 .
  • Kundin , J. and Emmerich , H. 2008 . Morphological Study of Vicinal Surface Growth by Means of a Hybrid Algorithm . Eur. Phys. J.B , 63 : 2536
  • Nitta , T. , Kiriyama , H. and Shigeta , T. 1997 . Monte Carlo Simulation Study for Adsorption of Dimers on Random Heterogeneous Surfaces . Langmuir , 13 : 903
  • Ramirez-Pastor , A. J. , Pereyra , V. D. and Riccardo , J. L. 1999 . Statistical Thermodynamics of Linear Adsorbates in Low Dimensions: Application to Adsorption on Heterogeneous Surfaces . Langmuir , 15 : 5707
  • Ramirez-Pastor , A. J. , Pereyra , V. D. and Riccardo , J. L. 2000 . Adsorption of Linear k-mers on Heterogeneous Surfaces with Simple Topographies . Langmuir , 16 : 682
  • Borowko , M. and Rzysko , W. R. 2001 . Critical Behavior of Dimers in Monolayers Adsorbed on Heterogeneous Solid Surfaces . J. Colloid Interface Sci. , 244 : 1
  • Borowko , M. and Rzysko , W. R. 2003 . Monte Carlo Study of Adsorption of Heteronuclear Dimers on Heterogeneous Surfaces . Thin Solid Films , 425 : 304
  • Cabral , V. F. , Tavares , F. W. and Castier , M. 2003 . Monte Carlo Simulation of Adsorption Using 2-D Models of Heterogeneous Solids . AIChE Journal , 49 ( 3 ) : 753
  • Cabral , V. F. , Abreu , C. R. A. , Castier , M. and Tavares , F. W. 2003 . Monte Carlo Simulation of Adsorption of Chainlike Molecules on Two-dimensional Heterogeneous Surfaces . Langmuir , 19 : 1429
  • Araujo , G. F. Jr , Cabral , V. F. , Castier , M. and Tayares , F. W. 2006 . Monte Carlo Simulation of Binary Mixtures Adsorbed on Heterogeneous Surfaces . Lat. Am. Appl. Res. , 36 ( 4 ) : 277
  • Chen , A. and Hirtzel , C. S. 1994 . Monte Carlo Simulation of Multicomponent System by Macro State Markov Chain Model . Separations Techn. , 4 ( 3 ) : 67 – 173 .
  • Collins , S. D. , Chatterjee , A. and Vlachos , D. G. 2008 . Coarse-grained Kinetic Monte Carlo Models: Complex Lattices, Multicomponent Systems, and Homogenization at the Stochastic Level . J. Chem. Phys. , 129 : 184101
  • Bulnes , F. , Ramirez-Pastor , A. J. and Zgrablich , G. 2005 . Monte Carlo Simulation of the Adsorption of Binary Gas Mixtures on Heterogeneous Surfaces . Adsorpt. Sci. Technol. , 23 : 81
  • Rinaldi , P. , Bulnes , F. , Ramirez-Pastor , A. J. and Zgrablich , G. 2008 . Monte Carlo Study of Multicomponent Adsorption on Triangular Lattices . Surface Sci. , 602 ( 10,15 ) : 1783 – 1794 .
  • Cabral , V. F. , Castier , M. and Tayares , F. W. 2007 . Adsorption Equilibrium of Light Hydrocarbon Mixtures by Monte Carlo Simulation . Braz. J. Chem. Eng. , 24 ( 4 ) : 597
  • Metropolis , N. , Rosenbluth , A. W. , Rosenbluth , M. N. , Teller , A. H. and Teller , E. 1953 . Equation of state calculation by fast computing machines . J. Chem. Phys. , 21 : 1087
  • Frenkel , D. and Smit , B. 2001 . Understanding Molecular Simulation , San Diego, , USA : Academic Press .
  • Bortz , A. B. , Kalos , M. H. and Lebowitz , J. I. 1975 . A new algorithm for Monte Carlo simulation of Ising spin systems . J. Comp. Phys. , 17 : 10
  • Immordino , K. M. , McKnight , S. H. and Gillespie , J. W. Jr. 1998 . In-Situ Evaluation of the Diffusion of Epoxy and Amine in Thermoplastic Polymers . J. Adhesion , 65 : 115 – 129 .
  • Hoshen , J. and Kopelman , R. 1976 . Percolation and cluster distribution. I. Cluster multiple labeling technique and critical concentration algorithm . Phys. Rev. B , 14 : 3438
  • Stumm , W. 1992 . Chemistry of the Solid-Water Interface: Processes at the Mineral-Water and Particle-Water Interface in Natural Systems , Wiley .
  • Hong , S. G. , Cave , N. G. and Boerio , F. J. 1992 . The Modification of Epoxy/metal Interphases by Adsorbed Contaminants . J. Adhesion , 36 ( 4 ) : 265 – 279 .
  • Barths-Labrousse , M. G. 1996 . Adhesion Mechanisms at Amine-cured Epoxy/aluminium Interfaces . J. Adhesion , 57 ( 1 ) : 65 – 75 .
  • Bengu , B. and Boerio , F. J. 2006 . Interaction of Epoxy/Dicyandiamide Adhesives with Metal Substrates . J. Adhesion , 82 ( 12 ) : 1133 – 1155 .
  • Dillingham , R. G. and Boerio , F. J. 1987 . Interphase Composition in Aluminum/epoxy Adhesive Joints . J. Adhesion , 24 ( 2–4 ) : 315 – 335 .
  • Abel , M.-L. , Watts , J. F. and Digby , R. 1998 . The Adsorption of Alkoxysilanes on Oxidised Aluminium Substrates . Int. J. Adh. & Adhesives , 18 ( 3 ) : 179 – 192 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.