Molecular dynamics of deep eutectic solvents

• Grant number: 20/06766-9
• Support Opportunities: Scholarships in Brazil - Post-Doctorate
• Effective date (Start): August 01, 2020
• Effective date (End): November 11, 2022
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Mauro Carlos Costa Ribeiro
• Grantee: Rafael Maglia de Souza
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Associated research grant: 16/21070-5 - Vibrational spectroscopy with spatial resolution, AP.TEM

Abstract

By the end of 1990´s and beginning of 2000´s, there was a sharp increase in the scientific literature about Ionic Liquids (IL). From the 2010´s, another kynd of alternative solvents, although closely related to ILs, starts drawing attention to the scientific community: the Deep Eutectic Solvents (DES). The DES are prepared from many different solid salts at room temperature that lead to a liquid phase by mixing with another molecular solid. In this pos-doc project we will expand the scope of four researchs by carrying on Molecular Dynamics (MD) simulations of DES. The systems to be studied are based on alkylammonium salts analogous to the ones that form LIs as we have studied in previous works by vibrational spectroscopy and MD simulation, although those that are solids at room temperature (LIs have melting point below 100°C by convention). The other component will be polyols, such as glycerol and ethyleneglycol. The MD simulations will be performed in order to calculte thermodynamic, structural and dynamical properties of DES. The motivation for the kind of DES that will be studied here (solid + viscous liquid) is the simulation of a crystalline phase in contact with a liquid phase. Thus, beside the simulation of bulk, we intend to study the structure of the interface between solid and liquid in the DES formation. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

DE SOUZA, RAFAEL MAGLIA; KARTTUNEN, MIKKO; COSTA RIBEIRO, MAURO CARLOS. ine-Tuning the Polarizable CL&Pol Force Field for the Deep Eutectic Solvent Ethalin. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 61, n. 12, p. 5938-5947, DEC 27 2021. (20/06766-9, 16/21070-5)