resumo
Choline chloride (ChCl) is used extensively as a hydrogen bond donor in deep eutectic solvents (DESs). However, determining its melting properties experimentally is challenging due to decomposition upon melting, leading to widely varying literature values. Accurate melting properties are crucial for understanding the solid-liquid phase behavior of ChCl-containing DESs. Here, we employ molecular dynamics simulations to compute the phase transitions of ChCl, testing a variety of atomistic force fields. We find that the results are sensitive to the choice of force field, but a melting temperature of 627 K and a melting enthalpy of 7.8 kJ/mol seem most reasonable, in good agreement with some literature values. We suggest these as the likely melting properties of ChCl, though the results are tentative due to limited experimental data for the liquid ChCl phase.
palavras-chave
DEEP EUTECTIC SOLVENTS; EXTRACTION
categoria
Chemistry; Science & Technology - Other Topics; Materials Science; Physics
autores
Correa, GB; Abranches, DO; Marin-Rimoldi, E; Zhang, Y; Maginn, EJ; Tavares, FW
nossos autores
Dinis O. Abranches
Investigador AuxiliarProjectos
Collaboratory for Emerging Technologies, CoLab (EMERGING TECHNOLOGIES)
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
agradecimentos
G.B.C. and F.W.T. acknowledge support from the Brazilian agencies FAPERJ, CNPq, CAPES, and ANP. D.O.A. acknowledges support from the project CICECO - Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020, and LA/P/0006/2020, financed by national funds through the FCT/MCTES (PIDDAC). Y.Z. and E.J.M. acknowledge support from Breakthrough Electrolytes for Energy Storage and Systems (BEES2), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award DE-SC0019409. The authors acknowledge the Center for Research Computing (CRC) at the University of Notre Dame for providing computational resources.