Search Results - "Makrodimitri, Zoi A"

Molecular Simulation of Diffusion of Hydrogen, Carbon Monoxide, and Water in Heavy n-Alkanes by Makrodimitri, Zoi A, Unruh, Dominik J. M, Economou, Ioannis G

“…The self-diffusion and mutual diffusion coefficients of hydrogen (H2), carbon monoxide (CO), and water (H2O) in n-alkanes were studied by molecular dynamics…”
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Diffusivities of Ternary Mixtures of n‑Alkanes with Dissolved Gases by Dynamic Light Scattering by Heller, Andreas, Giraudet, Cédric, Makrodimitri, Zoi A, Fleys, Matthieu S. H, Chen, Jiaqi, van der Laan, Gerard P, Economou, Ioannis G, Rausch, Michael H, Fröba, Andreas P

“…Theoretical approaches suggest that dynamic light scattering (DLS) signals from low-molecular-weight ternary mixtures are governed by fluctuations in…”
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Molecular Simulation of n‑Octacosane–Water Mixture in Titania Nanopores at Elevated Temperature and Pressure by Papavasileiou, Konstantinos D, Makrodimitri, Zoi A, Peristeras, Loukas D, Chen, Jiaqi, van der Laan, Gerard P, Rudra, Indranil, Kalantar, Ahmad, Economou, Ioannis G

“…The transport properties of wax and water mixtures under confinement and particularly inside catalyst nanopores is a topic of significant interest for the…”
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Simultaneous Determination of Thermal and Mutual Diffusivity of Binary Mixtures of n‑Octacosane with Carbon Monoxide, Hydrogen, and Water by Dynamic Light Scattering by Heller, Andreas, Koller, Thomas M, Rausch, Michael H, Fleys, Matthieu S. H, Bos, A. N. René, van der Laan, Gerard P, Makrodimitri, Zoi A, Economou, Ioannis G, Fröba, Andreas P

“…It is demonstrated that thermal and mutual diffusivities of binary mixtures of n-octacosane (n-C28H58) with carbon monoxide (CO), hydrogen (H2), and water…”
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Viscosity of heavy n-alkanes and diffusion of gases therein based on molecular dynamics simulations and empirical correlations by Makrodimitri, Zoi Α., Heller, Andreas, Koller, Thomas M., Rausch, Michael H., Fleys, Matthieu S.H., Bos, A.N. René, van der Laan, Gerard P., Fröba, Andreas P., Economou, Ioannis G.

“…[Display omitted] •Molecular dynamics simulations to predict viscosity of heavy n-alkanes.•Molecular dynamics simulations to predict diffusivity of gases in…”
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Atomistic Simulation of Poly(dimethylsiloxane) Permeability Properties to Gases and n-Alkanes by Makrodimitri, Zoi A, Economou, Ioannis G

“…A recently developed atomistic force field for poly(dimethylsiloxane) (PDMS) is used to calculate the permeability properties of the polymer to light gases and…”
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Molecular simulation and macroscopic modeling of the diffusion of hydrogen, carbon monoxide and water in heavy n-alkane mixtures by Makrodimitri, Zoi A, Unruh, Dominik J M, Economou, Ioannis G

“…The self-diffusion coefficient of hydrogen (H(2)), carbon monoxide (CO) and water (H(2)O) in n-alkanes was studied by molecular dynamics simulation. Diffusion…”
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Atomistic Simulation of Poly(dimethylsiloxane):  Force Field Development, Structure, and Thermodynamic Properties of Polymer Melt and Solubility of n-Alkanes, n-Perfluoroalkanes, and Noble and Light Gases by Μakrodimitri, Zoi Α., Dohrn, Ralf, Economou, Ioannis G.

“…Poly(dimethylsiloxane) (PDMS) is a widely used polymer for a number of industrial applications. In order that PDMS is selected for a specific application,…”
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Prediction of microscopic structure and physical properties of complex fluid mixtures based on molecular simulation by Economou, Ioannis G., Garrido, Nuno M., Makrodimitri, Zoi A.

“…Molecular simulation calculations are presented for two types of complex fluid mixtures, namely elastomer polymer mixtures and water–1-octanol binary and…”
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Atomistic Simulation of the Sorption of Small Gas Molecules in Polyisobutylene by Tsolou, Georgia, Mavrantzas, Vlasis G, Makrodimitri, Zoi A, Economou, Ioannis G, Gani, Rafiqul

“…Polyisobutylene (PIB), an important elastomer with a low glass transition temperature, presents markedly low permeability properties to small-molecule…”
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Molecular Dynamics Simulation of Structure, Thermodynamic, and Dynamic Properties of Poly(dimethylsilamethylene), Poly(dimethylsilatrimethylene) and Their Alternating Copolymer by Makrodimitri, Zoi A, Raptis, Vasilios E, Economou, Ioannis G

“…Molecular dynamics is used for the simulation of silicon-containing polymers with promising membrane material properties. An atomistic force field is developed…”
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Solubility of gases and solvents in silicon polymers: molecular simulation and equation of state modeling by Economou, Ioannis G., Makrodimitri, Zoi A., Kontogeorgis, Georgios M., Tihic, Amra

“…The solubility of n-alkanes, perfluoroalkanes, noble gases and light gases in four elastomer polymers containing silicon is examined based on molecular…”
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Erratum to “Prediction of microscopic structure and physical properties of complex fluid mixtures based on molecular simulation” [Fluid Phase Equilibria. 296 (2010) 125–132] by Economou, Ioannis G., Garrido, Nuno M., Makrodimitri, Zoi A.

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The Role of Molecular Thermodynamics and Simulation in Natural Gas Sustainable Processes by Economou, Ioannis G., Makrodimitri, Zoi A.

“…This chapter focuses on molecular dynamics simulation for modeling novel elastomer polymers with promising properties as membranes for natural gas mixture…”
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