The irreducible bases in the icosahedral group space are calculated explicitly by reducing the regular representation. The symmetry adapted bases of the system with I or Ih symmetry can be calculated easily and generally by applying those irreducible bases to wavefunctions of the system, if they are not vanishing. As examples, the submatrices of the Hückel Hamiltonians for Carbon-60 and Carbon-...

A comprehensive mixed-solvent electrolyte model has been applied to calculate phase equilibria and other thermodynamic properties of multicomponent solutions containing salts, acids and bases in wide concentration ranges. The model combines an excess Gibbs energy model with detailed speciation calculations. The excess Gibbs energy model consists of a long-range interaction contribution represen...

We introduce a stochastic model of two-dimensional Brownian vortices associated with the canonical ensemble. The point vortices evolve through their usual mutual advection but they experience in addition a random velocity and a systematic drift generated by the system as a whole. The statistical equilibrium state of this stochastic model is the Gibbs canonical distribution. We consider a single...

A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With a simple set of assumptions: mass and volume constraints, Poisson's equation, ideal solution thermodynamics in the bulk, and a simple description of the com...

Systems of charged particles on anisotropic three-dimensional lattices are investigated theoretically using Debye–Hückel theory. It is found that the thermodynamics of these systems strongly depends on the degree of anisotropy. For weakly anisotropic simple cubic lattices, the results indicate the existence of order–disorder phase transitions and a tricritical point, while the possibility of lo...

A middle-resolution coarse-grained model of DNA is proposed. The DNA chain is built of spherical and planar rigid bodies connected by elastic virtual bonds. The bonded part of the potential energy function is fit to potentials of mean force of model systems. The rigid bodies are sets of neutral, charged, and dipolar beads. Electrostatic and van der Waals interactions are parametrized by our rec...