Deriving fundamental measure theory from the virial series: consistency with the zero-dimensional limit.

نویسندگان

  • Matthieu Marechal
  • Stephan Korden
  • Klaus Mecke
چکیده

Fundamental measure theory (FMT) for hard particles has great potential for predicting the phase behavior of colloidal and nanometric shapes. The modern versions of FMT are usually derived from the zero-dimensional limit, a system of at most one particle confined in a collection of cavities in the limit that all cavities shrink to the size of the particle. In Phys. Rev. E 85, 041150 (2012), a derivation from an approximated and resummed virial expansion was presented, whose result was not fully consistent with the FMT from the zero-dimensional limit. Here we improve on this derivation and obtain exactly the same FMT functional as was obtained earlier from the zero-dimensional limit. As a result, further improvements of FMT based on the virial expansion can now be formulated, some of which we suggest in the outlook.

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

Density-functional theory for soft interactions by dimensional crossover.

A density-functional theory for spherical particles interacting via an arbitrary soft pair potential is presented. The derivation is solely based on limits, where the behavior is exactly known, namely, a zero-dimensional cavity and the low-density virial expansion. The approach generalizes the fundamental-measure theory for hard bodies and yields the structure and thermodynamics of the homogene...

متن کامل

Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient

An interaction potential at different orientation for the CH4 and CO2 complex was derived at theB3LYP level of theory and 6-31+G* basis sets. The potential energy surface was computed on somemolecular geometries. The complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. To determine the second virial coefficients B, U(r) is used to obtain themodel’s ...

متن کامل

SECOND VIRIAL COEFFICIENTS OF NONSPHERICAL MOLECULES WITH INDIVIDUAL DAMPING OF HFDID 1 POTENTIAL

The second virial coefficients are given as a spherical-core contribution plus a series of nonspherical perturbation terms. A revised analysis is given of the effect of long-range nonspherical terms in the intermolecular potential on the second virial coefficient given by a preferred HFDIDl spherical core treatment of the integration for small intermolecular distances. This effect is consid...

متن کامل

Generating functionals, consistency, and uniqueness in the integral equation theory of liquids

We discuss and illustrate through numerical examples the relations between generating functionals, thermodynamic consistency (in particular the virial-free energy one), and uniqueness of the solution, in the integral equation theory of liquids. We propose a new approach for deriving closures automatically satisfying such characteristics. Results from a first exploration of this program are pres...

متن کامل

An Analytical Equation of State for Saturated Liquid Refrigerant Ternary Mixtures

In this work an analytical equation of state has been employed to calculate the PVT properties ofternary refrigerant mixtures. The theoretical EoS is that of Ihm, Song and Mason, which is based onstatistical-mechanical perturbation theory, and the two constants are enthalpy of vaporization ΔHvapand molar density ρnb, both at the normal boiling temperature. The following three temperaturedepende...

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:
  • Physical review. E, Statistical, nonlinear, and soft matter physics

دوره 90 4  شماره 

صفحات  -

تاریخ انتشار 2014