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Zoi Makrodimitri, Dr. Ioannis G. Economou
Polymeric membranes have a multitude of applications in chemical technology, such as in separation devices for various industrial processes. In this project, molecular dynamics is used to predict structure, thermodynamic and transport properties of a family of silicon-containing rubbery polymers.
In particular, a realistic united atom force field is being developed for evaluating the volumetric properties of a representative polymer in the melt at various temperatures and pressures, using the NPT ensemble. Well equilibrated structures of the polymer melt are used to predict thermodynamic properties (isothermal compressibility, thermal expansion coefficient, and cohesive energy density) and structural properties (intra- and intermolecular distributions functions, free volume, and static structure factor). In addition, dynamical properties of the polymer melt are determined, such as time correlation functions.
Furthermore, MD simulations for polymer - alkane mixtures are performed. The solubilities of n-alkanes are calculated using the Widom test particle insertion technique and the diffusivities are derived by the aforementioned MD simulations. |
Selected publications
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- Z.A. Makrodimitri, V.E.
Raptis and I.G. Economou, “Molecular Dynamics Simulation of Structure,
Thermodynamic and Dynamic Properties of Poly (dimethyl- silamethylene),
Poly (dimethyl-silatri-methylene) and their Alternating Copolymer”, J. Phys. Chem. B, 110(32), 16047 – 16058
(2006).
- Z.A. Makrodimitri, R. Dohrn
and I.G. Economou, “Atomistic Simulation of Poly (dimethylsiloxane): Force Field
Development, Structure and Thermodynamic Properties of Polymer Melt and
Solubility of n-Alkanes, n-Perfluoroalkanes, Noble and Light
Gases”, Macromolecules, 40(5), 1720 – 1729 (2007).
- Z.A. Makrodimitri and I.G.
Economou, “Atomistic Simulation of Poly (dimethysiloxane) Permeability
Properties to Gases and n-Alkanes”, Macromolecules, 41(15), 5899 – 5907 (2008).
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