Implementation of a viscosity calculation method to calculate the viscosity of Deep eutectic solvent systems (https://en.wikipedia.org/wiki/Deep_eutectic_solvent) using:
- data obtained from [GROMACS] (http://www.gromacs.org/) of molecular dynamics simulations of a chemical system composed of sodium dodecanoate and decanoic acid;
- and the Maginn Methodology presented in the article * Reliable Viscosity Calculation from Molecular Equilibrium Dynamics Simulations: A Time Decomposition Method (DOI: 10.1021 / acs.jctc.5b00351) * to calculate the viscosity of simulated systems.
This work was carried out in collaboration with Mariana Hoyer Moreira, as part of her Dissertation Thesis.
Reference:MOREIRA, Mariana Hoyer. Modelação e simulação de sistemas envolvendo Deep Eutectic Solvents e água: estruturas, propriedades e extração de poluentes. 2019. 78 p. Dissertation (Master Degree) - M. Sc. Environmental Chemical Analysis, Évora University, Évora, 2019. Available in: http://hdl.handle.net/10174/25878. Access in: 22 oct. 2019.