Quantifying the spreading factor to compare the wetting properties of minerals at molecular level – case study: sphalerite surface

• Autorzy: Mohseni M. , Abdollahy M. , Poursalehi R. , Khalesi M. R.

Identyfikatory

DOI

10.5277/ppmp1856

• Języki publikacji: EN

Abstrakty

EN

Spreading of water droplet on sphalerite surface was quantified at molecular level and was utilized for comparison of the wetting properties of sphalerite protonated and hydroxylated surfaces. Molecular dynamic simulations were used to characterize the wetting of sphalerite (110) plane. Experimental contact angles of water droplet on sphalerite surfaces were measured and the results were compared with simulated contact angles to ensure that the simulations are accurate enough for calculation of spreading factors. Shape descriptors such as perimeter, area, Feret’s diameters and circularity were used to characterize the shape of droplet-sphalerite interface at molecular level. Using the shape descriptors, different spreading factors were defined and calculated spreading factors were correlated with simulated contact angle. It was shown that spreading factors which were defined as the volume of water droplet divided by the area and Feret’s diameters, with correlation coefficient of 0.98 and 0.97, can be used as accurate tools for wetting comparison of functionalized sphalerite surface at molecular scale. Proposed approach also can be used for investigations on the effect of surface chemical and physical anisotropies on preferred wetting in specific direction at molecular scales.

Słowa kluczowe

EN

wettability; contact angle; molecular simulation; sphalerite; spreading factor

• Wydawca: Oficyna Wydawnicza Politechniki Wrocławskiej
• Czasopismo: Physicochemical Problems of Mineral Processing
• Rocznik: 2018
• Tom: Vol. 54, iss. 3
• Strony: 646--656
• Opis fizyczny: Bibliogr. 37 poz., rys., tab.

Twórcy

autor

Mohseni M.

• Tarbiat Modares University, Faculty of Engineering & Technology, Department of Mining Engineering, Tehran, Iran

autor

Abdollahy M.

• Tarbiat Modares University, Faculty of Engineering & Technology, Department of Mining Engineering, Tehran, Iran

autor

Poursalehi R.

• Tarbiat Modares University, Faculty of Engineering & Technology, Department of Materials Engineering, Tehran, Iran

autor

Khalesi M. R.

• Tarbiat Modares University, Faculty of Engineering & Technology, Department of Mining Engineering, Tehran, Iran

Bibliografia

• CARRÉ, A., EUSTACHE, F., 2000. Spreading kinetics of shear-thinning fluids in wetting and dewetting modes, Langmuir, 16, 2936-2941.
• CHAU, T., 2009. A review of techniques for measurement of contact angles and their applicability on mineral surfaces, Minerals Engineering 22, 213-219.
• CHAU, T., BRUCKARD, W., KOH, P., NGUYEN, A., 2009. A review of factors that affect contact angle and implications for flotation practice, Advances in colloid and interface science 150, 106-115.
• CHEN, J., HANSON, B.J., PASQUINELLI, M.A., 2014. Molecular dynamics simulations for predicting surface wetting, AIMS Mater. Sci 1, 121-131.
• CYGAN, R.T., KUBICKI, J.D., 2001. Molecular modeling theory: Applications in the geosciences, Mineralogical Society of America Washington, DC.
• DE GENNES, P.-G., BROCHARD-WYART, F., QUÉRÉ, D., 2013. Capillarity and wetting phenomena: drops, bubbles, pearls, waves, Springer Science & Business Media.
• DO HONG, S., HA, M.Y., BALACHANDAR, S., 2009. Static and dynamic contact angles of water droplet on a solid surface using molecular dynamics simulation, Journal of colloid and interface science 339, 187-195.
• DU, H., MILLER, J.D., 2007. A molecular dynamics simulation study of water structure and adsorption states at talc surfaces, International Journal of Mineral Processing 84, 172-184.
• EHLERS, W., GOSS, M., 2016. Water dynamics in plant production, CABI.
• FAN, C.F., CAǦIN, T., 1995. Wetting of crystalline polymer surfaces: A molecular dynamics simulation, The Journal of chemical physics 103, 9053-9061.
• FERRARI, M., LIGGIERI, L., MILLER, R., 2012. Drops and bubbles in contact with solid surfaces, CRC Press.
• FORSLING, W., SUN, Z.-x., 1997. Use of surface complexation models in sulphide mineral flotation, International Journal of Mineral Processing 51, 81-95.
• FRENKEL, D., SMIT, B., 2001. Understanding molecular simulation: from algorithms to applications, Academic press.
• FUERSTENAU, M., CLIFFORD, K., KUHN, M., 1974. The role of zinc-xanthate precipitation in sphalerite flotation, International Journal of Mineral Processing 1, 307-318.
• JIN, J., MILLER, J.D., DANG, L.X., WICK, C.D., 2015. Effect of Cu 2+ activation on interfacial water structure at the sphalerite surface as studied by molecular dynamics simulation, International Journal of Mineral Processing 145, 66-76.
• KALINICHEV, A.G., 2014. Molecular structure and dynamics of nano-confined water: Computer simulations of aqueous species in clay, cement, and polymer membranes, Transport and Reactivity of Solutions in Confined Hydrosystems. Springer, pp. 103-115.
• KALINICHEV, A.G., WANG, J., KIRKPATRICK, R.J., 2007. Molecular dynamics modeling of the structure, dynamics and energetics of mineral–water interfaces: Application to cement materials, Cement and Concrete Research 37, 337-347.
• KOISHI, T., YASUOKA, K., FUJIKAWA, S., ZENG, X.C., 2011. Measurement of contact-angle hysteresis for droplets on nanopillared surface and in the Cassie and Wenzel states: a molecular dynamics simulation study, ACS nano 5, 6834-6842.
• KRASOWSKA, M., ZAWALA, J., MALYSA, K., 2009. Air at hydrophobic surfaces and kinetics of three phase contact formation, Advances in colloid and interface science 147, 155-169.
• MAYO, S.L., OLAFSON, B.D., GODDARD, W.A., 1990. DREIDING: a generic force field for molecular simulations, Journal of Physical chemistry 94, 8897-8909.
• PARK, J.-Y., HA, M.-Y., CHOI, H.-J., HONG, S.-D., YOON, H.-S., 2011. A study on the contact angles of a water droplet on smooth and rough solid surfaces, Journal of Mechanical Science and Technology 25, 323-332.
• PARKHURST, D.L., APPELO, C., 1999. User's guide to PHREEQC (Version 2): A computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations.
• PAWLIK, M., 2008. The surface properties of coal, Handbook of Surface and Colloid Chemistry, Third Edition. CRC Press, pp. 655-680.
• PRAT, M., 2007. On the influence of pore shape, contact angle and film flows on drying of capillary porous media, International journal of heat and mass transfer 50, 1455-1468.
• RASBAND, W., 1997. ImageJ software. National Institutes of Health: Bethesda, MD, USA 2012.
• SHAHRAZ, A., BORHAN, A., FICHTHORN, K.A., 2013, Wetting on physically patterned solid surfaces: the relevance of molecular dynamics simulations to macroscopic systems, Langmuir 29, 11632-11639.
• SKINNER, B.J., 1961. Unit-cell edges of natural and synthetic sphalerites. the american mineralogist 46.
• STANTON, M.R., TAYLOR, C.D., GEMERY-HILL, P.A., III, W.S., 2006. Laboratory studies of sphalerite decomposition: applications to the weathering of mine wastes and potential effects on water quality, 7th
• International Conference on Acid Rock Drainage (ICARD), p. 40502.
• WANG, M., ZHANG, Q., HAO, W., SUN, Z.-X., 2011. Surface stoichiometry of zinc sulfide and its effect on the adsorption behaviors of xanthate, Chemistry Central Journal 5, 73.
• WERDER, T., WALTHER, J.H., JAFFE, R.L., HALICIOGLU, T., NOCA, F., KOUMOUTSAKOS, P., 2001. Molecular dynamics simulation of contact angles of water droplets in carbon nanotubes, Nano Letters 1, 697-702.
• WU, C.-D., KUO, L.-M., LIN, S.-J., FANG, T.-H., HSIEH, S.-F., 2012. Effects of temperature, size of water droplets, and surface roughness on nanowetting properties investigated using molecular dynamics simulation, Computational Materials Science 53, 25-30.
• YAN, M., YANG, X., LU, Y., 2013. Wetting behavior of water droplet on solid surfaces in solvent environment: A molecular simulation study, Colloids and Surfaces A: Physicochemical and Engineering Aspects 429, 142-148.
• YUAN, Q., ZHAO, Y.-P., 2013. Wetting on flexible hydrophilic pillar-arrays, Scientific reports 3, 1944.
• YUAN, Y., LEE, T.R., 2013. Contact angle and wetting properties, Surface science techniques, Springer, pp. 3-34.
• ZHANG, C., LIU, Z., DENG, P., 2016. Contact angle of soil minerals: A molecular dynamics study, Computers and Geotechnics 75, 48-56.
• ZHANG, Q., XU, Z., FINCH, J.A., 1995. Surface ionization and complexation at the sphalerite/water interface: I. Computation of electrical double-layer properties of sphalerite in a simple electrolyte, Journal of colloid and interface science 169, 414-421.