Top

Journal of Coatings Technology and Research

Published in:

02-04-2019

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

Published in: Journal of Coatings Technology and Research | Issue 4/2019

Activate our intelligent search to find suitable subject content or patents.

search-config

AI-assisted search

Off

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.

previous article Compatibility study of support materials within the enzyme-mediated addressing of proteins

next article Polyaniline-modified graphene oxide nanocomposites in epoxy coatings for enhancing the anticorrosion and antifouling properties

Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

über 102.000 Bücher
über 537 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Finance + Banking
Management + Führung
Marketing + Vertrieb
Maschinenbau + Werkstoffe
Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

inform now

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

über 67.000 Bücher
über 390 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Maschinenbau + Werkstoffe

Jetzt Wissensvorsprung sichern!

inform now

Sathyanarayana, MYMN, “Role of Promoters in Improving Adhesions of Organic Coatings to a Substrate.” Prog. Org. Coat., 26 (275–273) 213 (1995)

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)CrossRef

Wang, Joseph, “Sol–Gel Materials for Electrochemical Biosensors.” Anal. Chim. Acta, 399 21–27 (1999)CrossRef

Walcarius, A, “Voltammetric In Situ Investigation of an MCM-41-Modified Carbon Paste Electrode: A New Sensor.” J. Electroanal. Chem., 10 1217 (1998)CrossRef

van Ooij, WJ, Child, T, “Protecting Metals with Silane Coupling Agents.” ChemTech, 28 26 (1998)

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)CrossRef

Ji, WG, Hu, JM, Zhang, JQ, Cao, CN, “Reducing the Water Absorption in Epoxy Coatings by Silane Monomer Incorporation.” Corros. Sci., 48 3731 (2006)CrossRef

Wang, P, Schaefer, DW, “Why Does Silane Enhance the Protective Properties of Epoxy Films?” Langmuir, 24 13496 (2008)CrossRef

Wang, D, Bierwagen, GP, “Sol–Gel Coatings on Metals for Corrosion Protection.” Prog. Org. Coat., 64 327–338 (2009)CrossRef

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)CrossRef

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)

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)CrossRef

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)CrossRef

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)CrossRef

15.

Andreas Kornherr, GEN, “Adsorption of Organosilanes at a Zn-Terminated ZnO (0001) Surface: Molecular Dynamics Study.” Langmuir, 22 8036–8042 (2006)CrossRef

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)CrossRef

17.

Prathab, B, Subramanian, V, Aminabhavi, TM, “Molecular Dynamics Simulations to Investigate Polymerepolymer and Polymeremetal Oxide Interactions.” Polymer, 48 409–416 (2007)CrossRef

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)CrossRef

19.

Youssefian, S, Rahbar, N, “Nano-Scale Adhesion in Multilayered Drug Eluting Stents.” J. Mech. Behav. Biomed. Mater., 18 1–11 (2013)CrossRef

20.

Jarray, A, Gerbaud, V, Hémati, M, “Polymer-Plasticizer Compatibility During Coating Formulation: A Multi-Scale Investigation.” Prog. Org. Coat., 101 195–206 (2016)CrossRef

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)CrossRef

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)CrossRef

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)CrossRef

24.

Accelrys Software Inc, Materials Studio Release Notes, Release 8.0. Accelrys Software Inc., San Diego (2014)

25.

Sun, H, “The COMPASS Force Field: Parameterization and Validation for Phosphazenes.” J. Phys. Chem. B., 102 7338–7364 (1998)CrossRef

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)CrossRef

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)CrossRef

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)CrossRef

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)CrossRef

30.

Henrich, V, Cox, PA, Surface Science of Metal Oxides. Cambridge University Press, Cambridge (1994)

31.

Yang, S, Qu, J, “Computing Thermomechanical Properties of Crosslinked Epoxy by Molecular Dynamic Simulations.” Polymer, 53 4806–4817 (2012)CrossRef

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)CrossRef

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)CrossRef

34.

Srdjan Kisin, JB, “Estimating the Polymer−Metal Work of Adhesion from Molecular Dynamics Simulations.” Chem. Mater., 19 903–907 (2007)CrossRef

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)CrossRef

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)CrossRef

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)CrossRef

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)CrossRef

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)CrossRef

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)CrossRef

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)

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)

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)CrossRef

Title: Understanding the role of silane pretreatments in an organic coating system. Part 2: a study of molecular dynamics simulation
Publication date: 02-04-2019
Published in: Journal of Coatings Technology and Research / Issue 4/2019
Print ISSN: 1547-0091
Electronic ISSN: 1935-3804
DOI: https://doi.org/10.1007/s11998-019-00183-9

Springer Professional

Abstract

Please log in to get access to your license.

Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Wirtschaft+Technik"

Springer Professional "Technik"

Other articles of this Issue 4/2019

Methyltrichlorosilane functionalized silica nanoparticles-treated superhydrophobic cotton for oil–water separation

Facile fabrication of superhydrophobic alloy surface based on room temperature vulcanized silicone modification

A self-assembled, silicone acrylate coating formulation and detection of the optically non-uniform structure with reflectance spectroscopy

Numerical analysis of pulsatile flows in a slot-die manifold

Anticorrosion and barrier properties appraisal of poly(dimethylsiloxane)–ZnO nanocoating transition from superhydrophobic to hydrophobic state

Preparation of a superhydrophobic coating on 6061Al alloy substrate and its simplified truncated cone model

Premium Partners