A New Uniform Phase Bridge Functional: Test and Its Application to Non-uniform Phase Fluid |
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| Authors: | ZHOU Shi-Qi CHEN Hong ZHANG Xiao-qi |
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| Affiliation: | Research Institute of Modern Statistical Mechanics, ZhuzhouInstitute of Technology, Zhuzhou 412008, China |
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| Abstract: | A new bridge functional as a function of indirect correlation function was proposed, which was basedon analysis on the asymptotic behavior of the Ornstein-Zernike (OZ) equation system and a series expansion whoserenormalization resulted in an adjustable parameter determined by the thermodynamics consistency condition. Theproposed bridge functional was tested by applying it to bulk hard sphere and hard core Yukawa fluid for the predictionof structure and thermodynamics properties based on the OZ equation. As an application, the present bridge functionalwas employed for non-uniform fluid of the above two kinds by means of the density functional theory methodology, theresulting density distribution profiles were in good agreement with the available computer simulation data. |
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| Keywords: | bridge functional density functional theory direct correlation function |
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