Scaled particle theory for hard sphere pairs. II. Numerical analysis.
نویسندگان
چکیده
We use the extension of scaled particle theory presented in the accompanying paper [F. H. Stillinger et al., J. Chem. Phys. 125, 204504 (2006)] to calculate numerically the pair correlation function of the hard sphere fluid over the density range 0< or =rhosigma(3)< or =0.96. Comparison with computer simulation results reveals that the new theory is able to capture accurately the fluid's structure across the entire density range examined. The pressure predicted via the virial route is systematically lower than simulation results, while that obtained using the compressibility route is lower than simulation predictions for rhosigma(3)< or =0.67 and higher than simulation predictions for rhosigma(3)> or =0.67. Numerical predictions are also presented for the surface tension and Tolman length of the hard sphere fluid.
منابع مشابه
A ug 2 00 6 Scaled Particle Theory for Hard Sphere Pairs . II . Numerical Analysis
Abstract We use the extension of scaled particle theory (ESPT) presented in the accompanying paper [Stillinger et al. J. Chem. Phys. xxx, xxx (2007)] to calculate numerically pair correlation function of the hard sphere fluid over the density range 0 ≤ ρσ ≤ 0.96. Comparison with computer simulation results reveals that the new theory is able to capture accurately the fluid’s structure across th...
متن کاملScaled particle theory for hard sphere pairs. I. Mathematical structure.
We develop an extension of the original Reiss-Frisch-Lebowitz scaled particle theory that can serve as a predictive method for the hard sphere pair correlation function g(r). The reversible cavity creation work is analyzed both for a single spherical cavity of arbitrary size, as well as for a pair of identical such spherical cavities with variable center-to-center separation. These quantities l...
متن کاملContrasting nonaqueous against aqueous solvation on the basis of scaled-particle theory.
Normal hexane is adopted as a typical organic solvent for comparison with liquid water in modern theories of hydrophobic hydration, and detailed results are worked-out here for the C-atom density in contact with a hard-sphere solute, rhoCG(R), for the full range of solute radii. The intramolecular structure of an n-hexane molecule introduces qualitative changes in G(R) compared to scaled-partic...
متن کاملStructures of hard-sphere fluids from a modified fundamental-measure theory
We reformulate Rosenfeld’s fundamental-measure theory using the excess Helmholtz energy density from the Boublik–Mansoori–Carnahan–Starling–Leland equation of state instead of that from the scaled-particle theory. The new density functional theory yields improved density distributions, especially the contact densities, of inhomogeneous hard-sphere fluids as well as more accurate direct and pair...
متن کاملLennard-Jones Energy Parameter for Pure Fluids from Scaled Particle Theory
By considering the fact that the surface tension of a real fluid arises from a combination of both repulsive and attractive forces between molecules, a new expression for the interfacial tension has been derived from scaled particle theory (SPT) based on the work of cavity formation and the interaction energy between molecules. At the critical temperature, the interfacial tension between c...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 125 20 شماره
صفحات -
تاریخ انتشار 2006