Abstract
The method of molecular dynamics along with the flexible model of molecules are used to study the spectral characteristics of systems of clusters of (H2O) n , (O2) m (H2O) n , and (O) i (H2O) n , m ≤ 2, i ≤ 4, 10 ≤ n ≤ 50. It is demonstrated that the integral intensity of absorption of IR radiation decays after water clusters adsorb oxygen. In addition, the adsorption of oxygen causes a significant decrease in the reflection coefficient R of monochromatic IR radiation. In so doing, the R(ω) spectrum splits into bands and exhibits seven peaks in the frequency region of 0 ≤ ω ≤ 3500 cm−1. The dissociation of oxygen molecules captured by clusters makes the peaks of R(ω) spectrum more resolved. The attachment of molecular oxygen by clusters leads to decay of the power of their IR radiation, while the capture of atomic oxygen, on the contrary, is accompanied by an increase in the rate of dissipation of energy accumulated by water aggregates.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Snow, G.E. and Javor, G.T., Origins, 1975, vol. 2, p. 59.
Chibowski, E., Holysz, L., Szczes, A., and Chibowski, M., Water Sci. Technol., 2004, vol. 49, p. 169.
Gruenlon, C.J., Carney, J.R., Hagemeister, F.C. et al., J. Chem. Phys., 2000, vol. 113, p. 2290.
Galashev, A.E., Chukanov, V.N., and Galasheva, O.A., Kolloidn. Zh., 2006, vol. 68, no. 2, p. 155.
Berendsen, H.J.C., Postma, J.P.M., Gunsteren, W.F., and Hermans, J., in Intermolecular Forces, Pullman, B., Ed., Dordrecht: Reidel, 1981, p. 331.
Berendsen, H.J.C., Grigera, J.R., and Straatsma, T.P., J. Phys. Chem., 1987, vol. 91, p. 6269.
Jorgensen, W.L., Chandrasekhar, J., Madura, J.D., et al., J. Chem. Phys., 1983, vol. 79, p. 926.
Dang, L.X. and Chang, T.-M., J. Chem. Phys., 1997, vol. 106, p. 8149.
Galashev, A.E., Rakhmanova, O.R., and Chukanov, V.N., Khim. Fiz., 2005, vol. 24, no. 3, p. 90.
Spackman, M.A., J. Chem. Phys., 1986, vol. 85, p. 6579.
Spackman, M.A., J. Chem. Phys., 1986, vol. 85, p. 6587.
Saint-Martin, H., Hess, B., and Berendsen, H.J.C., J. Chem. Phys., 2004, vol. 120, p. 11 133.
Lemberg, H.L. and Stillinger, F.H., J. Chem. Phys., 1975, vol. 62, p. 1677.
Rahman, A., Stillinger, F.H., and Lemberg, H.L., J. Chem. Phys., 1975, vol. 63, p. 5223.
Haile, J.M., Molecular Dynamics Simulation. Elementary Methods, New York: Wiley, 1992.
Koshlyakov, V.N., Zadachi dinamiki tverdogo tela i prikladnoi teorii giroskopov (Problems in Dynamics of Solids and Applied Theory of Gyroscopes), Moscow: Nauka, 1985.
Sonnenschein, R., J. Comput. Phys., 1985, vol. 59, p. 347.
Kalinichev, A.G. and Heinzinger, K., Geochim. Cosmochim. Acta, 1995, vol. 59, p. 641.
Farber, D.L., Williams, Q., and Knittle, E., EOS Trans. Am. Geophys. Union, 1990, vol. 71, p. 1600.
Kohl, W., Lindner, H.A., and Franck, E.U., Ber. Bunsenges. Phys. Chem., 1991, vol. 95, p. 1586.
Stem, H.A. and Berne, B.J., J. Chem. Phys., 2001, vol. 115, p. 7622.
Sremaniak, L.S., Perera, L., and Berkowitz, M.L., J. Chem. Phys., 1996, vol. 105, no. 9, p. 3715.
Tsai, C.J. and Jordan, K.D., J. Phys. Chem., 1993, vol. 97, p. 5207.
Dang, L.X. and Garrett, B.C., J. Chem. Phys., 1993, vol. 99, p. 2972.
Landau, L.D. and Lifshitz, E.M., Elektrodinamika sploshnykh sred (Electrodynamics of Continuous Media), Moscow: Nauka, 1982, vol. 8.
Fizicheskaya entsiklopediya. T. 1 (Physical Encyclopedia), Prokhorov, A.M., Ed., Moscow: Sovetskaya Entsiklopediya, 1988, p. 702.
Bresme, F., J. Chem. Phys., 2001, vol. 115, p. 7564.
Neumann, M., J. Chem. Phys., 1985, vol. 82, p. 5663.
Bosma, W.B., Fried, L.E., and Mukamel, S., J. Chem. Phys., 1993, vol. 98, p. 4413.
Neumann, M., J. Chem. Phys., 1986, vol. 85, p. 1567.
Goggin, P.L. and Carr, C., Far Infrared Spectroscopy and Aqueous Solutions, in Water and Aqueous Solutions, Bristol-Boston: Adam Hilger, 1986, vol. 37, p. 149.
van der Maas, J.H., Basic Infrared Spectroscopy, London: Pitman Press, 1969.
Author information
Authors and Affiliations
Additional information
Original Russian Text © O.A. Novruzova, A.E. Galashev, 2008, published in Teplofizika Vysokikh Temperatur, Vol. 46, No. 1, 2008, pp. 66–75.
Rights and permissions
About this article
Cite this article
Novruzova, O.A., Galashev, A.E. Numerical simulation of IR absorption, reflection, and scattering in dispersed water-oxygen media. High Temp 46, 60–68 (2008). https://doi.org/10.1134/s10740-008-1009-y
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/s10740-008-1009-y