Density Functional Theory for Hard Particles in N Dimensions

نویسنده

  • Stephan Korden
چکیده

Recently it has been shown that the heuristic Rosenfeld functional derives from the virial expansion for particles which overlap in one center. Here, we generalize this approach to any number of intersections. Starting from the virial expansion in Ree-Hoover diagrams, it is shown in the first part that each intersection pattern defines exactly one infinite class of diagrams. Determining their automorphism groups, we sum over all its elements and derive a generic functional. The second part proves that this functional factorizes into a convolute of integral kernels for each intersection center. We derive this kernel for N dimensional particles in the N dimensional, flat Euclidean space. The third part focuses on three dimensions and determines the functionals for up to four intersection centers, comparing the leading order to Rosenfeld’s result. We close by proving a generalized form of the Blaschke, Santalo, Chern equation of integral geometry.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

محاسبه فشارو کشش سطحی در مرز مشترک جامد- مایع با استفاده از روش تابعی تارازونا

  The weighted density functional theory proposed by Tarazona is applied to study the solid-liquid interface. In the last two decades the weighted density functional became a useful tool to consider the properties of inhomogeneous liquids. In this theory, the role of the size of molecules or the particles of which the matter is composed, was found to be important. In this resarch we study a har...

متن کامل

Density and Polarization Profiles of Dipolar Hard Ellipsoids Confined between Hard Walls: A Density Functional Theory Approach

The density and polarization profiles of the dipolar hard ellipsoids confined between hard walls are studied using the density functional theory (DFT). The Hyper-Netted Chain (HNC) approximation is used to write excess grand potential of the system with respect to the bulk value. The number density is expanded up to zero and first order in polarization to find the results. For the zero order in...

متن کامل

Theoretical study of the interaction of harmful heroin molecule with N-doped TiO2 anatase nanoparticles

Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...

متن کامل

Theoretical study of the interaction of harmful heroin molecule with N-doped TiO2 anatase nanoparticles

Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...

متن کامل

NH3 sensors based on novel TiO2/MoS2 nanocomposites: Insights from density functional theory calculations

Density functional theory calculations were performed to investigate the interactions of NH3 molecules with TiO2/MoS2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. Given the need to further comprehend the behavior of the NH3 molecules oriented between the TiO2 nanoparticle and MoS2 monolayer, we have geometrically optimized the complex systems ...

متن کامل

ذخیره 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 نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2014