Numerical study of density functional theory with mean spherical approximation for ionic condensation in highly charged confined electrolytes
نویسندگان
چکیده
منابع مشابه
Numerical study of density functional theory with mean spherical approximation for ionic condensation in highly charged confined electrolytes.
We investigate numerically a density functional theory (DFT) for strongly confined ionic solutions in the canonical ensemble by comparing predictions of ionic concentration profiles and pressure for the double-layer configuration to those obtained with Monte Carlo (MC) simulations and the simpler Poisson-Boltzmann (PB) approach. The DFT consists of a bulk (ion-ion) and an ion-solid part. The bu...
متن کاملModeling thermodynamic properties of electrolytes: Inclusion of the mean spherical approximation (MSA) in the simplified SAFT equation of state
In this work, an equation of state has been utilized for thermodynamic modeling of aqueous electrolyte solutions. The proposed equation of state is a combination of simplified statistical associating fluid theory (SAFT) equation of state (similar to simplified PC-SAFT) to describe the effect of short-range interactions and mean spherical approximation (MSA) term to describe the effect of long-r...
متن کاملPhase Separation in Highly Charged Confined Ionic Solutions
We study phase separation in ionic solutions confined by solid objects carrying surface charges. Within the framework of Density Functional Theory, the Helmholtz free energy of the ionic solution is minimized under canonical constraints on the ionic densities fixing their mean value while ensuring global electroneutrality. The free energy splits into a bulk and an electrostatic contribution. Th...
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 کاملDynamical density functional theory with hydrodynamic interactions in confined geometries.
We study the dynamics of colloidal fluids in both unconfined geometries and when confined by a hard wall. Under minimal assumptions, we derive a dynamical density functional theory (DDFT) which includes hydrodynamic interactions (HI; bath-mediated forces). By using an efficient numerical scheme based on pseudospectral methods for integro-differential equations, we demonstrate its excellent agre...
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: Physical Review E
سال: 2014
ISSN: 1539-3755,1550-2376
DOI: 10.1103/physreve.89.062302