Dipole time correlation functions of the Stockmayer fluid in the microcanonical and canonical ensembles Payne, Vilia Ann, Forsyth, Maria, Kolafa, Jiri, Ratner, Mark A. and de Leeuw, Simon W. 1993, Dipole time correlation functions of the Stockmayer fluid in the microcanonical and canonical ensembles, Journal of physical chemistry B : condensed matter, materials, surfaces, interfaces and biophysical, vol. 97, no. 40, pp. 10478-10485, doi: 10.1021/j100142a035. Attached Files Name Description MIMEType Size Downloads Title Dipole time correlation functions of the Stockmayer fluid in the microcanonical and canonical ensembles Author(s) Payne, Vilia Ann Forsyth, Maria orcid.org/0000-0002-4273-8105 Kolafa, Jiri Ratner, Mark A. de Leeuw, Simon W. Journal name Journal of physical chemistry B : condensed matter, materials, surfaces, interfaces and biophysical Volume number 97 Issue number 40 Start page 10478 End page 10485 Publisher American Chemical Society Place of publication Washington, D.C. Publication date 1993-10 ISSN 1520-6106 1520-5207 Summary Computer simulations of Stockmayer fluids were performed to generate dipole time correlation functions (TCF) at three temperatures and three dipole moments in both the microcanonical and canonical ensembles. The effect of Nosé constant-temperature dynamics on time-dependent quantities is discussed, and empirical results are given to show that the choice of thermal inertia parameter influences the speed with which a system moves through its phase space. The time correlation functions from the simulations were analyzed in terms of current theories for dipolar systems. A functional form is proposed to cover both the longtime and short-time behavior of the time correlation functions of dipoles. The relationship between this functional form and the dielectric function of the Stockmayer system is also discussed. Language eng DOI 10.1021/j100142a035 Field of Research 039999 Chemical Sciences not elsewhere classified Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences HERDC Research category C1.1 Refereed article in a scholarly journal Copyright notice ©1993, American Chemical Society Persistent URL http://hdl.handle.net/10536/DRO/DU:30030229 Document type: Journal Article Collection: Institute for Technology Research and Innovation Related Links Link Description Connect to published version (restricted access) Go to link with your DU access privileges     Unless expressly stated otherwise, the copyright for items in DRO is owned by the author, with all rights reserved. Versions Version Filter Type Fri, 10 Sep 2010, 15:10:43 EST Thu, 23 Sep 2010, 14:07:52 EST Thu, 23 Sep 2010, 14:09:09 EST Mon, 16 Jun 2014, 16:27:47 EST Sat, 17 Jun 2017, 03:03:36 EST Filtered Full Citation counts:   Cited 7 times in TR Web of Science Cited 6 times in Scopus Search Google Scholar Access Statistics: 459 Abstract Views, 0 File Downloads  -  Detailed Statistics Created: Fri, 10 Sep 2010, 15:10:43 EST

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