6533b826fe1ef96bd1284532
RESEARCH PRODUCT
Simulation of Transport in Partially Miscible Binary Fluids: Combination of Semigrandcanonical Monte Carlo and Molecular Dynamics Methods
Peter VirnauKurt BinderSubir K. DasJürgen HorbachMarcus MüllerRichard L. C. Vinksubject
Condensed Matter::Soft Condensed MatterBinodalMolecular dynamicsMaterials scienceCritical point (thermodynamics)Spinodal decompositionMonte Carlo methodDynamic Monte Carlo methodThermodynamicsStatistical physicsPhase diagramMonte Carlo molecular modelingdescription
Binary Fluids that exhibit a miscibility gap are ubiquitous in nature (glass melts, polymer solutions and blends, mixtures of molten metals, etc.) and exhibit a delicate interplay between static and dynamic properties. This is exemplified for a simple model system, the symmetrical AB Lennard-Jones mixture. It is shown how semigrandcanonical Monte Carlo methods, that include A→B (B→A) identity switches as Monte Carlo moves, can yield the phase diagram, the interfacial tension between coexisting phases, and various pair correlation functions and structure factors. In addition to the build-up of long-ranged concentration correlations near the critical point, unmixing is also accompanied by the build-up of subtle structural features on very small length scales (less than the Lennard-Jones diameters).
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-01-01 |