Welcome to Ivo Nezbeda and his group web page on Molecular-based Studies of Fluids and Molecular Simulations

We conduct both basic and computer-aided applied research in the field of molecular theories of fluids and their application to chemical engineering problems, and in the field of applications of molecular simulations to industrial processes.

The basic research includes:

• Theories of fluids (perturbation theories, integral equations, virial expansions)
• Modeling of intermolecular interactions (in general); Simple models
• Fluids at very high pressures (geochemical applicatiuons)
• General phase behavior of fluid mixtures; Global phase diagrams
• Computer experiments: Methodology and applications
• Fluids in external fields Molecular-based equations of state
• Aqueous systems; Polymer solutions
• Phase behavior of mixtures, global phase diagrams

Implementation of theoretical results for applications includes:

• Development of molecular-based equations of state
• Calculation and prediction of the phase behavior with the primary focus on water and aqueous systems multicomponent fluid mixtures at high temperatures and very high pressures

Industrial application of molecular simulations:

• Molecular insight into electrospinning (NanoSpider technology)