MOLECULAR SIMULATION OF PHASE EQUILIBRIA FOR COMPLEX FLUIDS | Zendy

Athanassios Z. Panagiotopoulos | Zendy

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MOLECULAR SIMULATION OF PHASE EQUILIBRIA FOR COMPLEX FLUIDS

Author(s) -

Athanassios Z. Panagiotopoulos

Publication year - 2009

Publication title -

osti oai (u.s. department of energy office of scientific and technical information)

Language(s) - English

Resource type - Reports

DOI - 10.2172/963731

Subject(s) - work (physics) , computer science , range (aeronautics) , phase (matter) , thermodynamics , chemistry , engineering , physics , aerospace engineering , organic chemistry

The general area of this project was the development and application of novel molecular simulation methods for prediction of thermodynamic and structural properties of complex polymeric, surfactant and ionic fluids. Over this project period, we have made considerable progress in developing novel algorithms to meet the computational challenges presented by the strong or long-range interactions in these systems and have generated data for well-defined mod-els that can be used to test theories and compare to experimental data. Overall, 42 archival papers and many invited and contributed presentations and lectures have been based on work supported by this project. 6 PhD, 1 M.S. and 2 postdoctoral students have been associated with this work, as listed in the body of the report

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