6533b7cffe1ef96bd12585bb
RESEARCH PRODUCT
Computing absolute free energies of disordered structures by molecular simulation
Friederike SchmidTanja Schillingsubject
PhysicsStatistical Mechanics (cond-mat.stat-mech)Monte Carlo method: Physics [G04] [Physical chemical mathematical & earth Sciences]General Physics and AstronomyThermodynamic integrationFOS: Physical sciencesMolecular simulationCondensed Matter - Soft Condensed Matter: Physique [G04] [Physique chimie mathématiques & sciences de la terre]Lattice (order)Soft Condensed Matter (cond-mat.soft)Free energiesIsing modelStatistical physicsPhysical and Theoretical ChemistryCondensed Matter - Statistical MechanicsMonte Carlo algorithmdescription
We present a Monte Carlo simulation technique by which the free energy of disordered systems can be computed directly. It is based on thermodynamic integration. The central idea is to construct an analytically solvable reference system from a configuration which is representative for the state of interest. The method can be applied to lattice models (e.g., the Ising model) as well as off-lattice molecular models. We focus mainly on the more challenging off-lattice case. We propose a Monte Carlo algorithm, by which the thermodynamic integration path can be sampled efficiently. At the examples of the hard sphere liquid and a hard disk solid with a defect, we discuss several properties of the approach.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-01-01 |