Print Email Facebook Twitter Molecular Simulation of Deep Eutectic Solvents Title Molecular Simulation of Deep Eutectic Solvents Author Seyed Salehi, H. (TU Delft Engineering Thermodynamics) Contributor Vlugt, T.J.H. (promotor) Moultos, O. (copromotor) Degree granting institution Delft University of Technology Date 2022-05-30 Abstract In this thesis, thermodynamic and structural properties of different deep eutectic solvent (DESs), and mixtures of DESs with gases or water, were computed using the state-of-the-art molecular simulations and computational methods. Discussions were presented on the influence of the intermolecular interactions and liquid structure of DESs on macroscopic properties such as densities, viscosities, diffusion coefficients, ionic conductivities, vapor pressures and vapor phase compositions, gas solubilities, solubility parameters, and interfacial tension with water. Subject Deep eutectic solventsMonte Carlo simulationsMolecular DynamicsTransport propertiesThermodynamicsPhase Equilibrium To reference this document use: https://doi.org/10.4233/uuid:a802da95-9c59-41a3-ab87-9ad2d7d4b25f ISBN 978-94-6366-501-8 Part of collection Institutional Repository Document type doctoral thesis Rights © 2022 H. Seyed Salehi Files PDF Dissertation_Hirad_Salehi.pdf 17.96 MB Close viewer /islandora/object/uuid:a802da95-9c59-41a3-ab87-9ad2d7d4b25f/datastream/OBJ/view