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Understanding the role of silane pretreatments in an organic coating system. Part 2: a study of molecular dynamics simulation

  • Xiao-Xin Wang
  • Hong-Li Fu
  • Mei-Yan Jiang
  • Ying-Chun Liu
  • Ji-Ming HuEmail author
Article
  • 18 Downloads

Abstract

In the second part of this work, silane-pretreated epoxy coatings on aluminum substrate are theoretically studied by molecular dynamics simulation. The results show that (3-glycidoxypropyl)-trimethoxysilane (GPTMS) provides improved interaction energy for aluminum and epoxy interface and thus ensures satisfactory adhesion. Water diffuses fastest and slowest across the interface of bis-1,2-(triethoxysilyl)ethane (BTSE)- and GPTMS-pretreated painting systems, respectively, suggesting that BTSE has the worst and GPTMS provides the best capability for constructing a reliable interface among the selected painting systems. The existence of both silane pretreatments improves the resistance of structure relaxation of the epoxy polymer chain to water penetration.

Keywords

Organic coatings Interfacial effect Molecular dynamics simulation Silane coupling agent 

Notes

Acknowledgments

This work was supported by National Key R&D Program of China (2017YFB1200800), NSF of China (Nos. 51371159 and 51671174), and Zhejiang Provincial NSF (LZ17E010001). J.-M. thanks Dr. Qiong Feng for valuable discussion.

References

  1. 1.
    Sathyanarayana, MYMN, “Role of Promoters in Improving Adhesions of Organic Coatings to a Substrate.” Prog. Org. Coat., 26 (275–273) 213 (1995)Google Scholar
  2. 2.
    Premachandra, JK, van Ooij, WJ, Mark, JE, “Reaction Kinetics of γ-ureidopropyltrimethoxysilane in the Water-Methanol System Studied by FTIR Spectroscopy.” J. Adhesion Sci. Technol., 12 1361–1376 (1998)CrossRefGoogle Scholar
  3. 3.
    Wang, Joseph, “Sol–Gel Materials for Electrochemical Biosensors.” Anal. Chim. Acta, 399 21–27 (1999)CrossRefGoogle Scholar
  4. 4.
    Walcarius, A, “Voltammetric In Situ Investigation of an MCM-41-Modified Carbon Paste Electrode: A New Sensor.” J. Electroanal. Chem., 10 1217 (1998)CrossRefGoogle Scholar
  5. 5.
    van Ooij, WJ, Child, T, “Protecting Metals with Silane Coupling Agents.” ChemTech, 28 26 (1998)Google Scholar
  6. 6.
    Zhu, DQ, van Ooij, WJ, “Corrosion Protection of AA 2024-T3 by bis-[3-(triethoxysilyl)propyl]tetrasulfide in Sodium Chloride Solution. Part 2: Mechanism for Corrosion Protection.” Corros. Sci., 45 2163–2177 (2003)CrossRefGoogle Scholar
  7. 7.
    Ji, WG, Hu, JM, Zhang, JQ, Cao, CN, “Reducing the Water Absorption in Epoxy Coatings by Silane Monomer Incorporation.” Corros. Sci., 48 3731 (2006)CrossRefGoogle Scholar
  8. 8.
    Wang, P, Schaefer, DW, “Why Does Silane Enhance the Protective Properties of Epoxy Films?” Langmuir, 24 13496 (2008)CrossRefGoogle Scholar
  9. 9.
    Wang, D, Bierwagen, GP, “Sol–Gel Coatings on Metals for Corrosion Protection.” Prog. Org. Coat., 64 327–338 (2009)CrossRefGoogle Scholar
  10. 10.
    Alibakhshi, E, Akbarian, M, Ramezanzadeh, M, Ramezanzadeh, B, Mahdavian, M, “Evaluation of the Corrosion Protection Performance of Mild Steel Coated with Hybrid Sol-Gel Silane Coating in 3.5 wt.% NaCl Solution.” Prog. Org. Coat., 123 190–200 (2018)CrossRefGoogle Scholar
  11. 11.
    X.-X. Wang, Y.-Q. Cao, H.-L. Fu, M.-Y. Jiang, J.-M. Hu, "Understanding the Role of Silane Pretreatments in an Organic Coating System. Part 1: Corrosion Performance and Interfacial Property." J. Coat. Technol. Res. (in production)Google Scholar
  12. 12.
    Marsh, J, Scantlebury, JD, Lyon, SB, “The Effect of Surface/Primer Treatments on the Performance of Alkyd coated Steel.” Corros. Sci., 43 829–852 (2001)CrossRefGoogle Scholar
  13. 13.
    Torras, J, Azambuja, DS, Wolf, JM, Alemán, C, Armelin, E, “How Organophosphonic Acid Promotes Silane Deposition onto Aluminum Surface: A Detailed Investigation on Adsorption Mechanism.” J. Phys. Chem. C, 118 17724–17736 (2014)CrossRefGoogle Scholar
  14. 14.
    Mei, Q, Li, C-X, Wang, J-X, Chen, J-F, Le, Y, “Molecular Dynamics Simulation on the Interaction of CeO2 and Silane Coupling Agent in Solutions.” Mater. Res. Bull., 49 265–271 (2014)CrossRefGoogle Scholar
  15. 15.
    Andreas Kornherr, GEN, “Adsorption of Organosilanes at a Zn-Terminated ZnO (0001) Surface: Molecular Dynamics Study.” Langmuir, 22 8036–8042 (2006)CrossRefGoogle Scholar
  16. 16.
    Semoto, T, Tsuji, Y, Yoshizawa, K, “Molecular Understanding of the Adhesive Force Between a Metal Oxide Surface and an Epoxy Resin.” J. Phys. Chem. C, 115 11701–11708 (2011)CrossRefGoogle Scholar
  17. 17.
    Prathab, B, Subramanian, V, Aminabhavi, TM, “Molecular Dynamics Simulations to Investigate Polymerepolymer and Polymeremetal Oxide Interactions.” Polymer, 48 409–416 (2007)CrossRefGoogle Scholar
  18. 18.
    Zhang, HP, Lu, X, Leng, Y, Fang, L, Qu, S, Feng, B, Weng, J, Wang, J, “Molecular Dynamics Simulations on the Interaction Between Polymers and Hydroxyapatite With and Without Coupling Agents.” Acta Biomater., 5 1169–1181 (2009)CrossRefGoogle Scholar
  19. 19.
    Youssefian, S, Rahbar, N, “Nano-Scale Adhesion in Multilayered Drug Eluting Stents.” J. Mech. Behav. Biomed. Mater., 18 1–11 (2013)CrossRefGoogle Scholar
  20. 20.
    Jarray, A, Gerbaud, V, Hémati, M, “Polymer-Plasticizer Compatibility During Coating Formulation: A Multi-Scale Investigation.” Prog. Org. Coat., 101 195–206 (2016)CrossRefGoogle Scholar
  21. 21.
    Jarray, A, Gerbaud, V, Hémati, M, “Prediction of Solid–Binder Affinity in Dry and Aqueous Systems: Work of Adhesion Approach Vs. Ideal Tensile Strength Approach.” Powder Technol., 271 61–75 (2015)CrossRefGoogle Scholar
  22. 22.
    Bahlakeh, G, Ramezanzadeh, B, Ramezanzadeh, M, “New Detailed Insights on the Role of a Novel Praseodymium Nanofilm on the Polymer/Steel Interfacial Adhesion Bonds in Dry and Wet Conditions: An Integrated Molecular Dynamics Simulation and Experimental Study.” J. Taiwan Inst. Chem. Eng., 85 221–236 (2018)CrossRefGoogle Scholar
  23. 23.
    Bahlakeh, G, Ramezanzadeh, B,  “A Detailed Molecular Dynamics Simulation and Experimental Investigation on the Interfacial Bonding Mechanism of an Epoxy Adhesive on Carbon Steel Sheets Decorated with a Novel Cerium–Lanthanum Nanofilm.” ACS Appl.  Mater. Interfaces, 9 17536–17551 (2017)CrossRefGoogle Scholar
  24. 24.
    Accelrys Software Inc, Materials Studio Release Notes, Release 8.0. Accelrys Software Inc., San Diego (2014)Google Scholar
  25. 25.
    Sun, H, “The COMPASS Force Field: Parameterization and Validation for Phosphazenes.” J. Phys. Chem. B., 102 7338–7364 (1998)CrossRefGoogle Scholar
  26. 26.
    Senderowitz, H, Still, WC, “MC(JBW): Simple But Smart Monte Carlo Algorithm for Free Energy Simulations of Multiconformational Molecules.” J. Comput. Chem., 19 1736–1745 (1998)CrossRefGoogle Scholar
  27. 27.
    Cell, HF, Wong, KY, “Interfacial Adhesion Study for SAM Induced Covalent Bonded Copper-EMC Interface by Molecular Dynamics Simulation.” IEEE Trans. Compon. Packag. Technol., 31 297–308 (2008)CrossRefGoogle Scholar
  28. 28.
    Xin, D, Han, Q, “A Molecular Dynamics Study of Tensile Strength Between a Highly Crosslinked Epoxy Molding Compound and a Copper Substrate.” J. Adhes. Sci. Technol., 28 434–443 (2013)CrossRefGoogle Scholar
  29. 29.
    Andrew, K-YA, Lin, J-Y, Lien, H-L, “Valorization of Aluminum Scrap via an Acid-Washing Treatment for Reductive Removal of Toxic Bromate from Water.” Chemosphere, 172 325–332 (2017)CrossRefGoogle Scholar
  30. 30.
    Henrich, V, Cox, PA, Surface Science of Metal Oxides. Cambridge University Press, Cambridge (1994)Google Scholar
  31. 31.
    Yang, S, Qu, J, “Computing Thermomechanical Properties of Crosslinked Epoxy by Molecular Dynamic Simulations.” Polymer, 53 4806–4817 (2012)CrossRefGoogle Scholar
  32. 32.
    Soles, CL, Chang, FT, Bolan, BA, Hristov, HA, Gidley, DW, Yee, AF, “Contributions of the Nanovoid Structure to the Moisture Absorption Properties of Epoxy Resins.” J. Polym. Sci. Pt. B Polym. Phys., 36 3035–3048 (1998)CrossRefGoogle Scholar
  33. 33.
    Bahlakeh, Ghasem, Ramezanzadehb, Bahram, Ramezanzadeh, Mohammad, “Cerium Oxide Nanoparticles Influences on the Binding and Corrosion Protection Characteristics of a Melamine-Cured Polyester Resin on Mild Steel: An Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies.” Corros. Sci., 118 69–83 (2017)CrossRefGoogle Scholar
  34. 34.
    Srdjan Kisin, JB, “Estimating the Polymer−Metal Work of Adhesion from Molecular Dynamics Simulations.” Chem. Mater., 19 903–907 (2007)CrossRefGoogle Scholar
  35. 35.
    Ling, C, Liang, X, Fan, F, Yang, Z, “Diffusion Behavior of the Model Diesel Components in Different Polymer Membranes by Molecular Dynamic Simulation.” Chem. Eng. Sci., 84 292–302 (2012)CrossRefGoogle Scholar
  36. 36.
    Zhang, HP, Lu, X, Fang, LM, Qu, SX, Feng, B, Weng, J, “Atomic-Scale Interactions at the Interface of Biopolymer/Hydroxyapatite.” Biomed. Mater., 3 044110 (2008)CrossRefGoogle Scholar
  37. 37.
    Zhang, J, Yu, W, Yu, L, Yan, Y, Qiao, G, Hu, S, Ti, Y, “Molecular Dynamics Simulation of Corrosive Particle Diffusion in Benzimidazole Inhibitor Films.” Corros. Sci., 53 1331–1336 (2011)CrossRefGoogle Scholar
  38. 38.
    Xin, D, Han, Q, “Investigation of Moisture Diffusion in Cross-Linked Epoxy Moulding Compound by Molecular Dynamics Simulation.” Molecular Simulation, 39 322–329 (2013)CrossRefGoogle Scholar
  39. 39.
    Dong, X, Liu, Q, Cui, L, Yu, Y, Zhang, M, “Molecular Simulation and Experimental Study on Propylene Dehumidification Through a PVA–PAA Blend Membrane.” J. Mater. Chem. A., 2 16687–16696 (2014)CrossRefGoogle Scholar
  40. 40.
    Higashi, H, Kumita, M, Seto, T, Otani, Y, “Calculation of Self-diffusion Coefficients of the [BMIM][TFSA]/Water System by Molecular Dynamics Simulation.” Mol. Simul., 43 1430–1435 (2017)CrossRefGoogle Scholar
  41. 41.
    Fan, HB, Chan, EKL, Wong, CKY,  Yuen, MMF, Moisture Diffusion Study in Electronic Packaging Using Molecular Dynamic Simulation, in IEEE Electronic Components & Technology Conference, pp. 1425–1428 (2006)Google Scholar
  42. 42.
    Peng He, HF,  Yuen, MMF, Investigation of Benzenethiol (BT) Materials as Adhesion Promoter for Cu/Epoxy Interface Using Molecular Dynamic Simulation, as presented at 12th International Conference IEEE, Linz, Austria, 18–20 April 2011 (2011)Google Scholar
  43. 43.
    Van Westing, EPM, Ferrari, GM, De Wit, JHW, “The Determination of Coating Performance with Impedance Measurements—III. In Situ Determination of Loss of Adhesion.” Corros. Sci., 36 957 (1994)CrossRefGoogle Scholar

Copyright information

© American Coatings Association 2019

Authors and Affiliations

  1. 1.Department of ChemistryZhejiang UniversityHangzhouChina
  2. 2.College of Materials Science and EngineeringZhejiang University of TechnologyHangzhouChina

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