%0 Book Section %1 statphys23_0895 %A Cheung, D.L. %A Anton, L. %A Allen, M.P. %A Masters, A.J. %B Abstract Book of the XXIII IUPAP International Conference on Statistical Physics %C Genova, Italy %D 2007 %E Pietronero, Luciano %E Loreto, Vittorio %E Zapperi, Stefano %K equation integral liquid methods montecarlo statphys23 structure theory topic-6 %T Structure of molecular fluids: hunting the bridge function %U http://st23.statphys23.org/webservices/abstract/preview_pop.php?ID_PAPER=895 %X The bridge function, $b(1,2)$, is an elusive quantity. It is a crucial ingredient for predicting liquid properties yet it is virtually an unknown quantity for non-spherical molecules. To remedy this situation we present novel Monte Carlo (MC) and Integral Equation Theory (IET) methodologies for its calculation 1. We also, through Duh-Haymet (DH) scaling plots 2, test the hypothesis that $b(1,2)$ is a function of the indirect correlation function $\gamma(1,2)$. Results for a number of systems will be presented. In particular a systematic study $b(1,2)$ for hard spheroids with a range of aspect ratios will be made 1,3. DH plots, direct comparison of $b(1,2)$ and $\gamma(1,2)$ will be used to test the universality of the hard spheroid bridge function. For most of the elongations studied, the relationship between $b(1,2)$ and $\gamma(1,2)$ resembles the hard-sphere case, but for fluids of thin hard platelets the behaviour is anomalous. Extension of previous work into mixtures and the nematic phase will also be discussed.\\ 1) D. L. Cheung, L. Anton, M. P. Allen, and A. J. Masters, Phys. Rev. E, 73, 061204, 2006 \\ 2) D. M. Duh and A. D. J. Haymet, J. Chem. Phys., 97, 7712, 1992 \\ 3) D. L. Cheung, L. Anton, M. P. Allen, and A. J. Masters, 'Structure of molecular fluids: closure relationships for hard spheriods', in preparation

@incollection{statphys23_0895, abstract = {The bridge function, $b(1,2)$, is an elusive quantity. It is a crucial ingredient for predicting liquid properties yet it is virtually an unknown quantity for non-spherical molecules. To remedy this situation we present novel Monte Carlo (MC) and Integral Equation Theory (IET) methodologies for its calculation [1]. We also, through Duh-Haymet (DH) scaling plots [2], test the hypothesis that $b(1,2)$ is a function of the indirect correlation function $\gamma(1,2)$. Results for a number of systems will be presented. In particular a systematic study $b(1,2)$ for hard spheroids with a range of aspect ratios will be made [1,3]. DH plots, direct comparison of $b(1,2)$ and $\gamma(1,2)$ will be used to test the universality of the hard spheroid bridge function. For most of the elongations studied, the relationship between $b(1,2)$ and $\gamma(1,2)$ resembles the hard-sphere case, but for fluids of thin hard platelets the behaviour is anomalous. Extension of previous work into mixtures and the nematic phase will also be discussed.\\ 1) D. L. Cheung, L. Anton, M. P. Allen, and A. J. Masters, Phys. Rev. E, 73, 061204, 2006 \\ 2) D. M. Duh and A. D. J. Haymet, J. Chem. Phys., 97, 7712, 1992 \\ 3) D. L. Cheung, L. Anton, M. P. Allen, and A. J. Masters, 'Structure of molecular fluids: closure relationships for hard spheriods', in preparation}, added-at = {2007-06-20T10:16:09.000+0200}, address = {Genova, Italy}, author = {Cheung, D.L. and Anton, L. and Allen, M.P. and Masters, A.J.}, biburl = {https://www.bibsonomy.org/bibtex/28c054bd51e368635c9756bc1d113b895/statphys23}, booktitle = {Abstract Book of the XXIII IUPAP International Conference on Statistical Physics}, editor = {Pietronero, Luciano and Loreto, Vittorio and Zapperi, Stefano}, interhash = {16c6fe44c0ff4b441ff1289d11a32714}, intrahash = {8c054bd51e368635c9756bc1d113b895}, keywords = {equation integral liquid methods montecarlo statphys23 structure theory topic-6}, month = {9-13 July}, timestamp = {2007-06-20T10:16:32.000+0200}, title = {Structure of molecular fluids: hunting the bridge function}, url = {http://st23.statphys23.org/webservices/abstract/preview_pop.php?ID_PAPER=895}, year = 2007 }