Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory
نویسندگان
چکیده
منابع مشابه
Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory.
Recently developed fundamental measure density functional theory (FMT) is used to study binary hard sphere (HS) complexes in crystalline phases. By comparing the excess free energy, pressure, and phase diagram, we show that the fundamental measure functional yields good agreements to the available simulation results of AB, AB2, and AB13 crystals. Furthermore, we use this functional to study the...
متن کاملDensity-functional theory of hard-sphere condensation under gravity.
The onset of condensation of hard spheres in a gravitational field is studied using density-functional theory (DFT). We find that the local density approximation yields results identical to those obtained previously using the kinetic theory [Physica A 271, 192, (1999)], and a weighted density-functional theory gives qualitatively similar results, namely, that the temperature at which condensati...
متن کاملDensity functional theory of charged, hard-sphere fluids.
An approximate electrostatic (ES) excess free energy functional for charged, hard sphere fluids is presented. This functional is designed for systems with large density variations, but may also be applied to systems without such variations. Based on the Rosenfeld method of perturbation about a bulk (homogeneous) reference fluid [Y. Rosenfeld, J. Chem. Phys. 98, 8126 (1993)], the new ES function...
متن کاملDensity functional theory calculations of Rh-β-diketonato complexes.
Density functional theory (DFT) results on the geometry, energies and charges of selected Rh-β-diketonato reactants, products and transition states are discussed. Various DFT techniques are used to increase our understanding of the orientation of ligands coordinated to Rh, to identify the lowest energy geometry of possible geometrical isomers and to get a molecular orbital understanding of grou...
متن کاملDensity 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 کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2014
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp5090907