A computational study of adhesion between rubber and metal sulfides at rubber-brass interface
作者： Chian Ye Ling , Janne T. Hirvi , Mika Suvanto , Andrey S. Bazhenov , Tommi Ajoviita
DOI: 10.1016/J.CHEMPHYS.2015.03.004
关键词: Adsorption 、 Adhesion 、 Inorganic chemistry 、 Copper sulfide 、 Chemistry 、 Hydrogen sulfide 、 Natural rubber 、 Vulcanization 、 Zinc sulfide 、 Sulfide
摘要: Abstract Computational study at level of density functional theory has been carried out in order to investigate the adhesion between rubber and brass plated steel cord, which high importance tire manufacturing. Adsorption natural based adsorbate models studied on zinc sulfide, ZnS(1 1 0), copper Cu 2 S(1 1 1) CuS(0 0 1), surfaces as corresponding phases are formed adhesive interlayer during vulcanization. Saturated hydrocarbons exhibited weak interactions, whereas unsaturated sulfur-containing adsorbates interacted with metal atoms sulfide more strongly. Sulfur-containing ZnS(1 1 0) surface stronger than hydrocarbons, whereras both CuS(0 0 1) showed opposite adsorption preference adsorbed adsorbates. The different interaction strength can play role rubber–brass relative concentrations. Moreover, exhibits higher energies surface, possibly indicating dominant S brass.
harvard.edu
elsevier.com
sci-hub.se 参考文章(22)
Pavel Lukashev, Walter R. L. Lambrecht, Takao Kotani, Mark van Schilfgaarde, Electronic and crystal structure of Cu 2 − x S : Full-potential electronic structure calculations Physical Review B. ,vol. 76, pp. 195202- ,(2007) , 10.1103/PHYSREVB.76.195202
M OLIVERIA, Single crystal neutron diffraction analysis of the cation distribution in the high-temperature phases α-Cu2−xS, α-Cu2−xSe, and α-Ag2Se Solid State Ionics. pp. 1332- 1337 ,(1988) , 10.1016/0167-2738(88)90382-7
Matthias Ernzerhof, Gustavo E. Scuseria, Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional Journal of Chemical Physics. ,vol. 110, pp. 5029- 5036 ,(1999) , 10.1063/1.478401
Carlo Adamo, Vincenzo Barone, Toward reliable density functional methods without adjustable parameters: The PBE0 model Journal of Chemical Physics. ,vol. 110, pp. 6158- 6170 ,(1999) , 10.1063/1.478522
John P. Perdew, Matthias Ernzerhof, Kieron Burke, Rationale for mixing exact exchange with density functional approximations Journal of Chemical Physics. ,vol. 105, pp. 9982- 9985 ,(1996) , 10.1063/1.472933
T. B. Ghosh, A. K. Bhowmick, A. K. Chandra, R. Mukhopadhyay, J. Konar, X-ray photoelectron spectroscopy and Auger electron spectroscopy of the influence of cations and anions of organometallic adhesion promoters on the interface between steel cord and rubber skim compounds Journal of Materials Science. ,vol. 31, pp. 2667- 2676 ,(1996) , 10.1007/BF00687298
P. Persoone, P. De Volder, R. De Gryse, The influence of cobalt on the oxysulfidation of brass. Solid State Communications. ,vol. 92, pp. 675- 680 ,(1994) , 10.1016/0038-1098(94)90451-0
Ansgar Schäfer, Christian Huber, Reinhart Ahlrichs, Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr Journal of Chemical Physics. ,vol. 100, pp. 5829- 5835 ,(1994) , 10.1063/1.467146
Kate Wright, Julian D. Gale, Interatomic potentials for the simulation of the zinc-blende and wurtzite forms of ZnS and CdS: Bulk structure, properties, and phase stability Physical Review B. ,vol. 70, pp. 035211- ,(2004) , 10.1103/PHYSREVB.70.035211
John Jaffe, Alex Zunger, Defect-induced nonpolar-to-polar transition at the surface of chalcopyrite semiconductors Physical Review B. ,vol. 64, pp. 241304- ,(2001) , 10.1103/PHYSREVB.64.241304