caa a22 4500 465755151 CHVBK 20180323111845.0 cr unu---uuuuu 170327e19900101xx s 000 0 eng 10.1007/BF00503860 doi (NATIONALLICENCE)springer-10.1007/BF00503860 Chemical potential prediction in realistic fluid models with scaled particle theory [Elektronische Daten] [D. Pfund, L. Lee, H. Cochran] A procedure frequently proposed in the literature for calculating chemical potentials relies on the Kirkwood charging process. Numerical problems associated with coupling large repulsive forces can be avoided by estimating the contribution to the chemical potential due to these forces with scaled particle theory. The contribution due to soft repulsive forces and attractive forces can be calculated with the Kirkwood charging process using distribution functions for a test particle obtained from integral equation theories. We have used the accurate HMSA theory of Zerah and Hansen to provide distribution functions in mixtures of Lennard-Jones molecules, and we have used the PYP theory of Lee to scale the distribution functions over the charging process. The theory provides accurate estimates of chemical potentials over a range of densities from gas-like to liquid-like when the reduced temperature kT/ɛ is greater than 2. Accurate results for excess free energy changes of mixing are also obtained at these conditions. At lower temperatures accurate results are obtained for low to moderate reduced densities (ρσ 3⩽0.5). Plenum Publishing Corporation, 1990 chemical potential nationallicence Kirkwood charging process nationallicence Lennard-Jones fluid nationallicence scaled particle theory nationallicence Pfund D. School of Chemical Engineering and Materials Science, University of Oklahoma, 73019, Norman, Oklahoma, USA aut Lee L. School of Chemical Engineering and Materials Science, University of Oklahoma, 73019, Norman, Oklahoma, USA aut Cochran H. Chemical Technology Division, Oak Ridge National Laboratory, 37831, Oak Ridge, Tennessee, USA aut International Journal of Thermophysics Kluwer Academic Publishers-Plenum Publishers 11/1(1990-01-01), 73-86 0195-928X 11:1<73 1990 11 10765 https://doi.org/10.1007/BF00503860 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00503860 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Pfund D. School of Chemical Engineering and Materials Science, University of Oklahoma, 73019, Norman, Oklahoma, USA aut NATIONALLICENCE 700 1- Lee L. School of Chemical Engineering and Materials Science, University of Oklahoma, 73019, Norman, Oklahoma, USA aut NATIONALLICENCE 700 1- Cochran H. Chemical Technology Division, Oak Ridge National Laboratory, 37831, Oak Ridge, Tennessee, USA aut NATIONALLICENCE 773 0- International Journal of Thermophysics Kluwer Academic Publishers-Plenum Publishers 11/1(1990-01-01), 73-86 0195-928X 11:1<73 1990 11 10765 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer