Condensed-phase formation of molecular interfaces (e.g. solubility, aggregation, crystallization, micelle formation, protein folding, viral capsid formation, etc.) involves changes in the surface accessible to components of the solution. The stability of a given molecular interface depends on the constitution of the solution; associated preferential interactions between the various components can drive or impede interface formation. Accurate models of condensed-phase molecular interface formation depend on accurate representation of thermodynamic preferential interactions.

The NIST Thermodynamics Research Center maintains one of the largest electronic collections of experimental thermophysical data in the world. Direct access to this information offers unique possibilities for the development and validation of the next generation of models of molecular interface formation on multiple scales, ranging from molecular dynamics simulations to molecular thermodynamics models, parameterized against accurate experimental and quantum chemical information.

key words

Molecular interfaces; preferential interactions; molecular simulation; force fields; thermodynamic properties

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Level:  Open to Postdoctoral applicants