Fundamental measure density functional theory studies on the freezing of binary hard-sphere and Lennard-Jones mixtures.
نویسندگان
چکیده
Free energies and correlation functions of liquid and solid hard-sphere (HS) mixtures are calculated using the fundamental measure density functional theory. Using the thermodynamic perturbation theory the free energies of solid and liquid Lennard-Jones (LJ) mixtures are obtained from correlation functions of HS systems within a single theoretical approach. The resulting azeotrope- and spindle-type solid-liquid phase diagrams of HS and LJ binary mixtures are in good agreement with the corresponding ones from computer simulations.
منابع مشابه
The Modified Lennard-Jones and Devonshire Equation of State
Lennard-Jones-Devonshire equation of state is an old but theoretical based EOS. The concept of the nearest neighboring molecules or coordination number is proposed to be a function of temperature and volume, whereas it is a constant in the original. The dilute gas and hard sphere limits of molecules are employed to determine this function. Improvement of this modification is demonstrated by pro...
متن کاملFundamental measure theory for hard-sphere mixtures revisited: the White Bear version
We develop a density functional for hard-sphere mixtures which keeps the structure of Rosenfeld’s fundamental measure theory (FMT) whilst inputting the Mansoori–Carnahan–Starling–Leland bulk equation of state. Density profiles for the pure hard-sphere fluid and for some binary mixtures adsorbed at a planar hard wall obtained from the present functional exhibit some improvement over those from t...
متن کاملTHE DENSITY PROFILES OF A LENNARD -JONES FLUID CONFINED TO A SLIT
The structure of fluids confined by planar walls is studied using density functional theory. The density functional used is a generalized form of the hypernetted chain (HNC) functional which contains a term third order in the density. This term is chosen to ensure that the modified density functional gives the correct bulk pressure. The proposed density functional applied to a Lennard-Jones...
متن کاملDiffusive Dynamicsof Binary Lennard-Jones Liquid in the Presence of Gold Nanoparticle: A Mode Coupling Theory Analysis
Molecular dynamics simulation has been performed to analyze the effect of the presence of gold nanoparticle on dynamics of Kob-Anderson binary Lennard-Jones (BLJ) mixture upon supercooling within the framework of the mode coupling theory of the dynamic glass transition. The presence of gold nanoparticle has a direct effect on the liquid structure and causes the peaks of the radial distribution ...
متن کاملStructures and correlation functions of multicomponent and polydisperse hard-sphere mixtures from a density functional theory.
The structures of nonuniform binary hard-sphere mixtures and the correlation functions of uniform ternary hard-sphere mixtures were studied using a modified fundamental-measure theory based on the weight functions of Rosenfeld [Rosenfeld, Phys. Rev. Lett. 63, 980 (1989)] and Boublik-Mansoori-Carnahan-Starling-Leland equation of state [Boublik, J. Chem. Phys. 53, 471 (1970); Mansoori et al., J. ...
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 129 3 شماره
صفحات -
تاریخ انتشار 2008