Kim, Hyungjun and Goddard, William A. and Han, Kyeong Hwan and Kim, Changho and Lee, Eok Kyun and Talkner, Peter and Häenggi, Peter (2011) Thermodynamics of d-dimensional hard sphere fluids confined to micropores. Journal of Chemical Physics, 134 (11). Art. No. 114502. ISSN 0021-9606 http://resolver.caltech.edu/CaltechAUTHORS:20110414-085411319
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We derive an analytical expression of the second virial coefficient of d-dimensional hard sphere fluids confined to slit pores by applying Speedy and Reiss’ interpretation of cavity space. We confirm that this coefficient is identical to the one obtained from the Mayer cluster expansion up to second order with respect to fugacity. The key step of both approaches is to evaluate either the surface area or the volume of the d-dimensional exclusion sphere confined to a slit pore. We, further, present an analytical form of thermodynamic functions such as entropy and pressure tensor as a function of the size of the slit pore. Molecular dynamics simulations are performed for d = 2 and d = 3, and the results are compared with analytically obtained equations of state. They agree satisfactorily in the low density regime, and, for given density, the agreement of the results becomes excellent as the width of the slit pore gets smaller, because the higher order virial coefficients become unimportant.
|Additional Information:||© 2011 American Institute of Physics. Received 8 November 2010; accepted 20 February 2011; published online 15 March 2011. This work was supported by the German Excellence Initiative via Nanosystems Initiative Munich (NIM), by the Deutsche Forschungsgemeinschaft under the Grant No. HA 1517/25-2, by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science, and Technology (MEST) (Grant No. 2010-0013812), and by the World Class University programs through NRF funded by the MEST (Grant No. R31-2008-000-10055-0).|
|Subject Keywords:||entropy, equations of state, fugacity, liquid theory, molecular dynamics method, porosity|
|Classification Code:||PACS: 65.20.Ja; 64.10.Ja; 64.10.+h; 61.20.Gy|
|Official Citation:||Thermodynamics of d-dimensional hard sphere fluids confined to micropores Hyungjun Kim, William A. Goddard, III, Kyeong Hwan Han, Changho Kim, Eok Kyun Lee, Peter Talkner, and Peter Hänggi J. Chem. Phys. 134, 114502 (2011); doi:10.1063/1.3564917 (11 pages) Online Publication Date: 15 March 2011|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Ruth Sustaita|
|Deposited On:||18 Apr 2011 16:36|
|Last Modified:||26 Dec 2012 13:09|
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