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1.J.-P. Hansen and I. R. McDonald, Theory of Simple Liquids, 3rd ed. (Elsevier/Academic Press, London, 2006).
2.Molecular Theory of Solvation, edited by F. Hirata (Kluwer, Dordrecht, 2003).
3.T. Imai, R. Hiraoka, A. Kovalenko, and F. Hirata, J. Am. Chem. Soc. 127, 15334 (2005).
4.N. Yoshida, S. Phongphanphanee, Y. Maruyama, T. Imai, and F. Hirata, J. Am. Chem. Soc. 128, 12042 (2006).
5.S. Phongphanphanee, N. Yoshida, and F. Hirata, J. Am. Chem. Soc. 130, 1540 (2008).
6.Y. Kiyota, R. Hiraoka, N. Yoshida, Y. Maruyama, T. Imai, and F. Hirata, J. Am. Chem. Soc. 131, 3852 (2009).
7.A. Kovalenko and F. Hirata, J. Chem. Phys. 110, 10095 (1999).
8.T. Miyata and F. Hirata, J. Comput. Chem. 29, 871 (2008).
9.T. Miyata, Y. Ikuta, and F. Hirata, J. Chem. Phys. 133, 044114 (2010).
10.T. Miyata, Y. Ikuta, and F. Hirata, J. Chem. Phys. 134, 044127 (2011).
11.D.S. Palmer, A.I. Frolov, E.L. Ratkova, and M.V. Fedorov, J. Phys. Condens. Matter 22, 492101 (2010).
12.J.-F. Truchon, B. M. Pettitt, and P. Labute, J. Chem. Theory Comput. 10, 934 (2014).
13.T. Miyata and J. Thapa, Chem. Phys. Lett. 604, 122 (2014).
14.Y. Rosenfeld and N. W. Ashcroft, Phys. Rev. A 20, 1208 (1979).
15.T. Miyata and Y. Ebato, J. Molec. Liquids. 217, 75 (2016).
16.C. Caccamo and G. Pellicane, Phys. Rev. E 56, 6954 (1997).
17.J. S. Hoye and G. Stell, Molec. Phys. 52, 1071 (1984).
18.G. Zerah and J. -P. Hansen, J. Chem. Phys. 84, 2336 (1986).
19.N. Choudhury and S. K. Ghosh, J. Chem. Phys. 116, 8517 (2002).
20.M. Zacharias, T. P. Straatsma, and J. A. McCammon, J. Chem. Phys. 100, 9025 (1994).
21.A. Michels, H. Wijker, and H. K. Wijker, Physica 15, 627 (1949).
22.A. Kovalenko, S. Ten-no, and F. Hirata, J. Comput. Chem. 20, 928 (1999).<928::AID-JCC4>3.0.CO;2-X
23.D.A. Kofke, J. Chem. Phys. 98, 4149 (1993).
24.M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).

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Ornstein-Zernike (OZ) integral equationtheory is known to overestimate the excess internal energy, ex, pressure through the virial route, , and excess chemical potential,ex, for one-component Lennard-Jones (LJ) fluids under hypernetted chain (HNC) and Kovalenko-Hirata (KH) approximatons. As one of the bridge correction methods to improve the precision of these thermodynamic quantities, it was shown in our previous paper that the method to apparently adjust parameter in the LJ potential is effective [T. Miyata and Y. Ebato, J. Molec. Liquids. , 75 (2016)]. In our previous paper, we evaluated the actual variation in the parameter by using a fitting procedure to molecular dynamics (MD) results. In this article, we propose an alternative method to determine the actual variation in the parameter. The proposed method utilizes a condition that the virial and compressibility pressures coincide with each other. This method can correct OZ theory without a fitting procedure to MD results, and possesses characteristics of keeping a form of HNC and/or KH closure. We calculate the radial distribution function,pressure, excess internal energy, and excess chemical potential for one-component LJ fluids to check the performance of our proposed bridge function. We discuss the precision of these thermodynamic quantities by comparing with MD results. In addition, we also calculate a corrected gas-liquid coexistence curve based on a corrected KH-type closure and compare it with MD results.


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