Chem. U. Kaatze,Appl. C. Grosse,J. Chem. 56, 35 (1993). Drittes Physikalisches Institut, Georg-August-Universität, Bürgerstraße 42–44, D-37073, Göttingen, Germany, You can also search for this author in Article  The custom code presented in this thesis implements a novel algorithm which greatly speeds up the calculation of nuclear quantum effects with only minor losses in accuracy. These modes bear many similarities to optical phonon modes in ice. R. Hayakawa, H. Kanda, M. Sacramento, and Y. Wada,Jpn. J. Physiol. Chem. Faraday Soc. 56, 1 (1956). Chem. J. 2, 69 (1970). 99, 6767 (1995). Chem. S. S. Dukhin and V. N. Shilov,Dielectric Phenomena and the Double Layer in Disperse Systems and Polyelectrolytes, (Keter, Jerusalem, 1974). Technol. 39, 945 (1990). Dielectric spectra for aqueous solutions of low weight electrolytes, polyelectrolytes, small molecules, and polymers are discussed to illustrate effects of kinetic depolarization, structure saturation, as well as positive, negative, and hydrophobic hydration. Phys. 30a, 1476 (1975). 19, 233 (1984). from the laws of quantum mechanics. K. Lamkaouchi,L’eau: étalon diélectrique. Bunsenges. Rev. 93, 676(1989). 68, 1363 (1978). Mol. 243, 106 (1973). 10, Chap. 1:The Physics and Physical Chemistry of Water, F. Franks, ed., (Plenum, New York, 1972). C. Tanford,The Hydrophobic Effect: Formation of Micelles and Biological Membranes, (Wiley, New York, 1973). Chem. H. Weing→tner and C. A. Chatzidimitriou-DreismannNature U. Kaatze,Ber. U. Kaatze,Ber. Astrophysical Observatory, Condensed matter physics;Molecular physics;Physics. Chem. Three of these anomalies are an abnormally high dielectric constant, an abnormally high boiling point, and a solid phase which is less dense than the liquid phase. Chem. S. Mashimo, S. Kuwabara, S. Yagihara, and K. Higasi,J. Reference is also made to fluctuations in the hydrogen bond network of mixtures of water with liquids that are completely miscible with this unique solvent. R. Pethig,Dielectric and Electronic Properties of Biological Material, (Wiley, Chichester, 1979). R. Cooke and J. D. Kuntz,Ann. 96, 6017 (1992). B. Gestblom and J. Sjöblom,Acta Chem. 25. Phys. R. van Loon and R. Finsy,Rev. J. R. MacDonald,Phys. Chem. Phys. Rev. R. Pottel, U. Kaatze, and S. C. Müller,Ber. U. Kaatze,Z Phys. R. H. Cole, J. G. Berberian, S. Mashimo, G. Chryssikos, and A. Bums,J. In this thesis we focus on understanding dielectric and infrared measurements, which measure the absorption and refraction of electromagnetic waves at different frequencies. Phys. J. Barthel, K. Bachhuber, R. Buchner, and H. Hetzenauer,Chem. V. Uhlendorf,Messung der dielektrischen Relaxation wßiriger Polyelektrolyt-Lösungen zwischen 5 MHz und 40 GHz, Diploma-Thesis, (Georg-August-University, Göttingen, 1978). Y. Husimi and A. Wada,Rev. Phys. Phys. 34, 241 (1987). K. Hallenga,Rev. C. G. Malmberg and A. 9, 295 (1988). F. Sciortino, A. Geiger, and H. E. Stanley,Nature R. Pottel, inChemical Physics of Ionic Solutions, B. E. Conway and R. G. Barradas, eds., (Wiley, New York, 1966), Chap. Phys. Acad. PDF | On Dec 1, 2016, Daniel C Elton published Understanding the Dielectric Properties of Water | Find, read and cite all the research you need on ResearchGate 3, 238 (1970). R. A. Robinson and R. H. Stokes,Electrolyte Solutions, (Butterworths, London, 1959). Technol. E. H. Grant and S. E. Keefe,Rev. Org. T. J. Buchanan and E. H. Grant,Br. V. Uhlendorf,Beeinflussung wäßriger Lecithin-Vesikel-Suspensionen durch weniger als 1 Molprozent Fettsäureanionen und Alkalichlorid nachgewiesen mittels dielektrischer Relaxationsspektroskopie im Bereich 5 kHz-100 MHz, Dissertation, (Georg-August-University, Göttingen, 1982). O. Göttmann, U. Kaatze, and P. Petong,Meas. Phys. W. F. Brown, inEncyclopedia of Physics, Vol. Relax. MTT Instum. M. Davies,Dielectric and Related Molecular Processes, Vol. B. Hubbard,J. Google Scholar. Bunsenges. Chem. Bunsenges. MTT Naturf. 13, 141 (1987). Water, a Comprehensive Treatise, Vol. We show how the LO-TO splitting of these modes provides a new window into the structure of the hydrogen bond network. Rev. R. Pottel, K. Giese, and U. Kaatze, Ref. J. E: Sci. B. Hubbard and L. Onsager,J. 91, 3111 (1987). 68, 40 (1980). Environ. Phys. U. Kaatze,Adv. U. Kaatze,J. Water Science Reviews I, F. Franks, ed., (Cambridge University Press, Cambridge, 1985). Phys. Chem. 39, 1800 (1968). V. Lönnecke-Gabel,Dielektrische Spektroskopie an wasserarmen Mischungen zur Frage der dielektrischen Relaxation “gebundenen” Wassers, Dissertation, (Georg-August-University, Gottingen, 1990). Phys. E: Sci. Lett. I. Ohmine,J. Chem. B. Hubbard, P. Colonomos, and P. G. Wolynes,J. We hope that others will start using our technique to advance first principles simulation. 38, 47 (1984). 17, 610 (1946). Phys. 85, 1567 (1986). Rev. 135, 51 (1983). Phys. The primary technique that physicists use to approximate the quantum mechanics of electrons, density functional theory, does not work well for water, and much work is being done to understand how to fix this problem. J. Appl. Some methods of measuring complex (electric) permittivity spectra are briefly described. Neue Folge U. Kaatze, H. Gerke, and R. Pottel,J. Phys. Use, Smithsonian 175, 165 (1992). Chem. Phys. Phys. A. Geiger, P. Mausbach, and J. Schnitker, inWater and Aqueous Solutions, G. W. Neilson, J. E. Enderby, ed. J. Water, a Comprehensive Treatise, Vol. 3, 84 (1970). Learn more about Institutional subscriptions. B. Hasted,Aqueous Dielectrics, (Chapman and Hall, London, 1973). 69, 1294 (1965). I. Water's hydrogen bonds form a transient network. IM 27, 731 (1986). Phys. P. Debye,Polar Molecules, (Chemical Catalog, New York, 1929). Liquids M. Neumann,J. 3:Reviews of Recent Developments up to December 1976, (The Chemical Society, London, 1977). J. U. Kaatze, A. Dittrich, K.-D. Göpel, and R. Pottel,Chem. W. Gundler, F. Keilmann, and H. Fröhlich,Phys. P. G. Kusalik and G. N. Patey,J. Sol. M. Davies,Dielectric and Related Molecular Processes, Vol. Kaatze, U. 14, 2039 (1975). 203, 1 (1993). R. M. Hill,Nature A Bunsenges. Chem. E. Saalman,Extremely Low and Microwave Frequency Electromagnetic Fields-Influence on Biological Systems?, Dissertation, (Chalmers University of Technology, Göteborg, 1991). Phys. 4, 344 (1993). 74, 3718 (1970). 1, 18 (1970). Bunsenges. 2, (Elsevier, Amsterdam, 1978). 36, 427 (1965). 23, 493 (1955). Biol. U. Kaatze,Chem. Phys. S. Roberts and A. von Hippel,J. Instrum. Chem. 60, 71 (1948). 72, 808 (1968). Chem. 47, 213 (1978). The Dielectric Properties of Water in Its Different States of Interaction Udo Kaatze Received August 25, 1997 A tutorial on dielectric (relaxation) spectrometry of liquids is given in this article. P. G. Wolynes,Ann. In the final part of this thesis we turn to the problems one encounters when trying to simulate water from "first principles'', ie. Sci. 92, 4 (1953). 1, (Plenum, New York, 1970), ch. 3, 95 (1974). Appl. Bunsenges. A 263, 777 (1976). Appl. U. Kaatze, R. Pottel, and M. Schäfer,J. C. H. Collie, J. F. Keilmann,Z. Google Scholar. Three of these anomalies are an abnormally high dielectric constant, an abnormally high boiling point, and a solid phase which is less dense than the liquid phase. Phys. R. M. Hill,Phys. V. V. Daniel,Dielectric Relaxation, (Academic Press, London, 1967). 5, 1576 (1972). K. W. Wagner,Arch. Neue Folge Instrum. 62A, 463 (1977): S. M. Michaelson,Proc. Instrum. Each of these anomalies is known to have been critically important in the development of life on Earth. Phys. 7, J. Lett. Understanding the average structure of this network and how it changes through the phase diagram remains the focus of intense research. Water, a Comprehensive Treatise, Vol. Mol. 38, 85 (1991). T. J. Buchanan,Proc. Phys. U. Kaatze, C. H. Limberg, and R. Pottel,Ber. Some methods of measuring complex (electric) permittivity spectra are briefly described. N. R. V. Nightingale, S. Szwarnowski, R. J. Sheppard, and E. H. GrantJ. 74, 3535 (1981). 35, 909 (1987). J. Krülger, E. Schollmeyer, and J. Barthel,Z. D: Appl. 87, 6128 (1987). Chem. U. Kaatze and K. Giese,J. Phys. L. K. H. van Beek, inProgress in Dielectrics, Vol. Colloid Interface Sci. 89, 5852 (1988). PubMed Google Scholar. Appl. on IR Millimetre Waves (1987) p. 220. Faraday Soc. 90, 3292 (1989). In the first part of this thesis we compare three classes of water molecule model that are used in molecular dynamics simulation--rigid, flexible, and polarizable.


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