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Research PapersNo Access

STRINGENT VERIFICATION OF THIRD ORDER + SECOND ORDER PERTURBATION DENSITY FUNCTION THEORY: BASED ON SHORT-RANGE SQUARE WELL POTENTIAL

School of Physics Science and Technology, Central South University, Changsha, Hunan 410083, China

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and

Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerčeva 5, SI-1001 Ljubljana, Slovenia

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https://doi.org/10.1142/S021797921005764XCited by:0 (Source: Crossref)

Abstract

A recently proposed third order + second order perturbation density functional theory (DFT) approach is made self-contained by using a virial pressure from the Ornstein–Zernike integral equation theory as input to determine the numerical value of an associated physical parameter. An exacting examination is formulated by applying the self-contained perturbation DFT approach to a short-range square well fluid of low temperatures subject to various external fields and comparing the theoretical results for density profiles to the corresponding grand canonical ensemble Monte Carlo simulation results. The comparison seems favorable for the third order + second order perturbation DFT approach as a self-contained and accurate predictive approach. It is surprisingly found that this self-contained third order + second order perturbation DFT approach is displayed outstandingly even if a deep SW perturbation term is being accounted for by a second order perturbation expansion. A discussion is presented about potential opportunity for this perturbation scheme.

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References

S. Babuet al., J. Chem. Phys. 128, 204504 (2008), DOI: 10.1063/1.2925686. Web of Science, Google Scholar
A. Santos, R. Fantoni and A. Giacometti, Phys. Rev. E 77, 051206 (2008), DOI: 10.1103/PhysRevE.77.051206. Web of Science, Google Scholar
A. Díez, J. Largo and J. R. Solana, J. Phys. Chem. B 111, 10194 (2007). Web of Science, Google Scholar
E. de Miguel, J. Phys. Chem. B 112, 4674 (2008), DOI: 10.1021/jp7095983. Web of Science, Google Scholar
T. W. Rosch and J. R. Errington, J. Phys. Chem. B 112, 14911 (2008), DOI: 10.1021/jp804419b. Web of Science, Google Scholar
A. Ben-Naim, J. Chem. Phys. 129, 104506 (2008), DOI: 10.1063/1.2976442. Web of Science, Google Scholar
A. Lymperiadiset al., J. Chem. Phys. 127, 234903 (2007), DOI: 10.1063/1.2813894. Web of Science, ADS, Google Scholar
G. J. Fleer and R. Tuinier, Phys. Rev. E 76, 041802 (2007), DOI: 10.1103/PhysRevE.76.041802. Web of Science, Google Scholar
A. Santos, R. Fantoni and A. Giacometti, Phys. Rev. E 77, 051206 (2008), DOI: 10.1103/PhysRevE.77.051206. Web of Science, Google Scholar
S. B. Kiselev, J. F. Ely and J. R. Elliott, Mol. Phys. 104, 2545 (2006), DOI: 10.1080/00268970600808340. Web of Science, ADS, Google Scholar
Y. Duda, J. Chem. Phys. 130, 116101 (2009), DOI: 10.1063/1.3089702. Web of Science, ADS, Google Scholar
S. Zhou, J. Phys. Chem. B 113, 8635 (2009), DOI: 10.1021/jp9007637. Web of Science, Google Scholar
S. Zhou, Commun. Theor. Phys. 40, 721 (2003). Web of Science, ADS, Google Scholar
S. Zhou and A. Jamnik, J. Chem. Phys. 123, 124708 (2005), DOI: 10.1063/1.2038908. Web of Science, ADS, Google Scholar
D. Frenkel and B. Smit , Understanding Molecular Simulation ( Academic Press , Boston, MA , 2001 ) . Google Scholar
D. Henderson , Fundamentals of Inhomogeneous Fluids ( Marcel Dekker , New York , 1992 ) . Google Scholar
N. D. Mermin, Phys. Rev. 137, A1441 (1965), DOI: 10.1103/PhysRev.137.A1441. Web of Science, ADS, Google Scholar
C. Ebner, W. F. Saam and D. Stroud, Phys. Rev. A 14, 226 (1976), DOI: 10.1103/PhysRevA.14.2264. Web of Science, Google Scholar
R. Evans, Adv. Phys. 28, 143 (1979), DOI: 10.1080/00018737900101365. Web of Science, ADS, Google Scholar
S. Nordholm, M. Johnson and B. C. Freasier, Aust. J. Chem. 33, 2139 (1980), DOI: 10.1071/CH9802139. Web of Science, Google Scholar
M. Johnson and S. Nordholm, J. Chem. Phys. 75, 1953 (1981), DOI: 10.1063/1.442220. Web of Science, Google Scholar
P. Tarazona, Phys. Rev. A 31, 2672 (1985), DOI: 10.1103/PhysRevA.31.2672. Web of Science, ADS, Google Scholar
W. A. Curtin and N. W. Ashcroft, Phys. Rev. A 32, 2909 (1985), DOI: 10.1103/PhysRevA.32.2909. Web of Science, Google Scholar
Y. Rosenfeld, Phys. Rev. Lett. 63, 980 (1989), DOI: 10.1103/PhysRevLett.63.980. Web of Science, ADS, Google Scholar
E. Kierlik and M. L. Rosinberg, Phys. Rev. A 42, 3382 (1990), DOI: 10.1103/PhysRevA.42.3382. Web of Science, ADS, Google Scholar
J. A. Capitán and J. A. Cuesta, Phys. Rev. E 76, 011403 (2007). Web of Science, Google Scholar
S. Zhou, Commun. Theor. Phys. 54, 1023 (2010), DOI: 10.1088/0253-6102/54/6/14. Web of Science, Google Scholar
S. Zhou and E. Ruckenstein, Phys. Rev. E 61, 2704 (2000), DOI: 10.1103/PhysRevE.61.2704. Web of Science, ADS, Google Scholar
S. Zhou, New J. Phys. 4, 36 (2002), DOI: 10.1088/1367-2630/4/1/336. Web of Science, Google Scholar
S. Zhou, Chin. Phys. Lett. 19, 1322 (2002). Web of Science, ADS, Google Scholar
S. Zhou, Chem. Phys. 289, 309 (2003), DOI: 10.1016/S0301-0104(03)00057-0. Web of Science, ADS, Google Scholar
S. Zhou, J. Phys. Chem. B 108, 3017 (2004), DOI: 10.1021/jp0366318. Web of Science, Google Scholar
S. Zhou, Chem. Phys. 297, 171 (2004), DOI: 10.1016/j.chemphys.2003.09.042. Web of Science, ADS, Google Scholar
S. Zhou and E. Ruckenstein, J. Chem. Phys. 112, 8079 (2000), DOI: 10.1063/1.481407. Web of Science, ADS, Google Scholar
S. Zhou and E. Ruckenstein, J. Chem. Phys. 112, 5242 (2000), DOI: 10.1063/1.481079. Web of Science, ADS, Google Scholar
S. Zhou, J. Chem. Phys. 113, 8719 (2000), DOI: 10.1063/1.1318776. Web of Science, ADS, Google Scholar
S. Zhou, Phys. Rev. E 63, 051203 (2001), DOI: 10.1103/PhysRevE.63.051203. Web of Science, Google Scholar
S. Zhou, Phys. Rev. E 63, 061206 (2001), DOI: 10.1103/PhysRevE.63.061206. Web of Science, Google Scholar
S. Zhou, J. Phys. Chem. B 105, 10360 (2001), DOI: 10.1021/jp011399w. Web of Science, Google Scholar
S. Zhou, J. Chem. Phys. 115, 2212 (2001), DOI: 10.1063/1.1383988. Web of Science, ADS, Google Scholar
S. Zhou, Commun. Theor. Phys. 37, 543 (2002). Web of Science, ADS, Google Scholar
Z. Tang, L. E. Scriven and H. T. Davis, J. Chem. Phys. 95, 2659 (1991), DOI: 10.1063/1.460918. Web of Science, ADS, Google Scholar
A. Kol and B. B. Laird, Mol. Phys. 90, 951 (1997), DOI: 10.1080/002689797171940. Web of Science, ADS, Google Scholar
M. B. Sweatman, Phys. Rev. E 63, 031102 (2001), DOI: 10.1103/PhysRevE.63.031102. Web of Science, Google Scholar
S.-C. Kim and S. H. Lee, J. Phys.: Condens. Matter 16, 6365 (2004), DOI: 10.1088/0953-8984/16/36/003. Web of Science, ADS, Google Scholar
S. Zhou, Phys. Rev. E 74, 031119 (2006), DOI: 10.1103/PhysRevE.74.031119. Web of Science, Google Scholar
S. Zhou, Phys. Rev. E 77, 041110 (2008), DOI: 10.1103/PhysRevE.77.041110. Web of Science, Google Scholar
S. Zhou, Phys. Rev. E 68, 061201 (2003), DOI: 10.1103/PhysRevE.68.061201. Web of Science, Google Scholar
S. Zhou, J. Chem. Phys. 124, 44501 (2006). Google Scholar
S. Zhou, Int. J. Mod. Phys. B 19, 4701 (2005). Link, Web of Science, ADS, Google Scholar
S. Zhou, J. Colloid Interf. Sci. 290, 364 (2005), DOI: 10.1016/j.jcis.2005.04.048. Web of Science, ADS, Google Scholar
S. Zhou, Int. J. Mod. Phys. B 20, 469 (2006). Link, Web of Science, ADS, Google Scholar
S. Zhou, Mol. Simulat. 32, 1165 (2006), DOI: 10.1080/08927020601071740. Web of Science, Google Scholar
D. W. Oxtoby, Nature 347, 725 (1990), DOI: 10.1038/347725a0. Web of Science, ADS, Google Scholar
C. Rasconet al., J. Chem. Phys. 106, 6689 (1997). Web of Science, ADS, Google Scholar
Z. Tang, L. E. Scriven and H. T. Davis, J. Chem. Phys. 97, 494 (1992), DOI: 10.1063/1.463595. Web of Science, ADS, Google Scholar
C. N. Patra and S. K. Ghosh, Phys. Rev. E 48, 1154 (1993), DOI: 10.1103/PhysRevE.48.1154. Web of Science, ADS, Google Scholar
G. Tellez and E. Trizac, Phys. Rev. E 68, 061401 (2003). Web of Science, Google Scholar
N. Patel and S. A. Egorov, J. Chem. Phys. 121, 4987 (2004), DOI: 10.1063/1.1778671. Web of Science, ADS, Google Scholar
S. Zhou, Chem. Phys. Lett. 392, 110 (2004), DOI: 10.1016/j.cplett.2004.05.059. Web of Science, ADS, Google Scholar
S. Zhou, Chem. Phys. Lett. 399, 323 (2004), DOI: 10.1016/j.cplett.2004.09.121. Web of Science, ADS, Google Scholar
S. Zhou, Chem. Phys. Lett. 399, 315 (2004), DOI: 10.1016/j.cplett.2004.09.100. Web of Science, ADS, Google Scholar
S. Zhou, Phys. Rev. E 74, 011402 (2006), DOI: 10.1103/PhysRevE.74.011402. Web of Science, Google Scholar
S. Zhou, J. Colloid Interf. Sci. 288, 308 (2005). Web of Science, ADS, Google Scholar
S. Zhou, Commun. Theor. Phys. 43, 735 (2005). Web of Science, ADS, Google Scholar
D. Chandler, J. D. McCoy and S. J. Singer, J. Chem. Phys. 85, 5971 (1986), DOI: 10.1063/1.451510. Web of Science, Google Scholar
A. Yethiraj, J. Chem. Phys. 109, 3269 (1998), DOI: 10.1063/1.476918. Web of Science, ADS, Google Scholar
P. van der Schoot, Macromolecules 33, 8497 (2000), DOI: 10.1021/ma000651f. Web of Science, ADS, Google Scholar
S. Zhou and X. Zhang, Phys. Rev. E 64, 011112 (2001), DOI: 10.1103/PhysRevE.64.011112. Web of Science, Google Scholar
S. Zhou, Chem. Phys. 310, 129 (2005). Web of Science, ADS, Google Scholar
S. Zhou, J. Colloid Interf. Sci. 298, 31 (2006), DOI: 10.1016/j.jcis.2005.11.069. Web of Science, ADS, Google Scholar
S. Zhou, J. Chem. Phys. 133, 134107 (2010), DOI: 10.1063/1.3486570. Web of Science, ADS, Google Scholar
S. Zhou, Theor Chim. Acta 117, 555 (2007). Google Scholar
A. Malijevsky and S. Labik, Mol. Phys. 60, 663 (1987). Web of Science, ADS, Google Scholar
E. Bianchiet al., J. Chem. Phys. 128, 144504 (2008), DOI: 10.1063/1.2888997. Web of Science, ADS, Google Scholar
A. B. de Oliveiraet al., J. Chem. Phys. 128, 064901 (2008), DOI: 10.1063/1.2830706. Web of Science, Google Scholar
H. Liu, S. K. Kumar and F. Sciortino, J. Chem. Phys. 127, 084902 (2007), DOI: 10.1063/1.2768056. Web of Science, Google Scholar
E. Bianchiet al., J. Phys. Chem. B 111, 11765 (2007), DOI: 10.1021/jp074281+. Web of Science, Google Scholar
A. Alexiadis and S. Kassinos, Chem. Rev. 108, 5014 (2008), DOI: 10.1021/cr078140f. Web of Science, Google Scholar
O. Keskinet al., Chem. Rev. 108, 1225 (2008), DOI: 10.1021/cr040409x. Web of Science, Google Scholar

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Vol. 24, No. 32

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Received 11 June 2009

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