Application of integral equation theories to predict the structure of diatomic fluids
Lue, L. and Blankschtein, D. (1995) Application of integral equation theories to predict the structure of diatomic fluids. Journal of Chemical Physics, 102 (10). pp. 42034216. ISSN 00219606 (http://jcp.aip.org/resource/1/jcpsa6/v102/i10/p420...)
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We compare the capabilities of the sitesite OrnsteinZernike equation and the ChandlerSilbeyLadanyi equations to predict the fluid structure for: (i) fluids composed of homonuclear diatomic Lennard‐Jones molecules, and (ii) fluids composed of nonpolar or polar heteronuclear diatomic Lennard‐Jones molecules. In (i), we solve the sitesite OrnsteinZernike (SSOZ) equation with the PercusYevick (PY) closure, and the ChandlerSilbeyLadanyi (CSL) equations with the hypernetted‐chain (HNC) closure to predict the various pair correlation functions at various bond lengths, fluid densities, and temperatures. In general, we find that the CSL equations become more accurate, when compared with computer simulation results, as the bond length increases or as the density decreases, with temperature having no significant effect. In fact, at densities below the critical density, the fluid structure predictions of the CSL equations are found to be in closer agreement with the computer simulation results than those of the SSOZ equation. We also present a general method for computing the low‐order density bridge functions in the context of the CSL equations. In the case of homonuclear diatomic molecules, the zeroth‐order bridge functions, B(0), are found to have little effect on the pair correlation function predictions of the CSL equations. However, the addition of the first‐order bridge functions, B(1), results in a significant improvement of these predictions. In general, the accuracy of the CSL equations, including the various bridge function corrections, is found to increase as the bond length increases or as the density decreases, similar to what we found when the HNC closure (in which the bridge functions are set equal to zero) was used. Finally, in (ii), we find that for nonpolar heteronuclear diatomic fluids, the CSL equations, with the HNC, HNC+B(0), and HNC+B(1) closures, perform very well in predicting the correlation functions between the larger interactions sites. For polar heteronuclear diatomic fluids, we find that the CSL equations seem to offer an improvement over the SSOZ equation. Once again, the CSL equations provide better predictions for the correlation function between the larger interaction sites. © 1995 American Institute of Physics.


Item type: Article ID code: 38464 Dates: DateEvent8 March 1995PublishedNotes: English Article QL734 J CHEM PHYS Subjects: Science > Chemistry
Science > Chemistry > Physical and theoretical chemistry
Science > PhysicsDepartment: Faculty of Engineering > Chemical and Process Engineering Depositing user: Pure Administrator Date deposited: 13 Mar 2012 16:14 Last modified: 08 Apr 2024 18:03 URI: https://strathprints.strath.ac.uk/id/eprint/38464