RT Dissertation/Thesis
T1 Theoretical and computational study of static and dynamic properties of homogeneous and inhomogeneous mixtures of ionic liquids
A1 Méndez Morales, Trinidad
A2 Universidade de Santiago de Compostela. Departamento de Física da Materia Condensada, 
A2 Universidade de Santiago de Compostela. Facultade de Física, 
K1 Líquidos iónicos
K1 Aplicaciones industriales
K1 Almacenamiento térmico
K1 Lubricantes
AB Ionic liquids, de ned as salts composed solely of ions that can be found in the liquidstate under ambient conditions, have been known for about a century. However, althoughtheir discovery dates back to 1914 (when Walden described ethylammonium nitrate asan ionic liquid with a melting point of 287:6 K), it was not until the last decades that theinterest and activity in the  eld of ionic liquids has experienced an exponential growth,far surpassing mere scienti c or academic curiosity to become potential candidates tovarious industrial applications (in electrochemical devices, as thermal storage uids, aslubricants or in the area of separation). Moreover, ionic liquids have many fascinatingproperties that characterize them as \green solvents", such as low vapor pressure, thermalstability up to high temperatures, high electrical and thermal conductivity and very goodsolvents properties for a wide variety of compounds. Thus, the possibility of customizingionic liquids for many speci c demands, making use of the nearly in nite combinationsof suitable cations and anions, makes them to be termed \designer solvents".This extent of tunability makes computational models to be of fundamental import-ance to systematically explain and predict the properties of ionic liquids. Due to the hugenumber of ionic liquids that can be produced, and also to the fact that small variationsof the ions composing an ionic liquid lead to a substantial alteration of its characteristics,computer simulations can be used with the aim of knowing their properties a priori in-stead of through trial-and-error tests. Not only is this approach less time consuming butit also allows researchers to reduce a lot the money involved in the process. This can beobserved in the increase in the number of computational works published along the lastdecades, as well as in the more and more numerous e orts devoted to the developmentof new potentials and more powerful computational tools.In the present thesis we present a computational study of structural and transportproperties of ionic liquids. By means of molecular dynamics simulations we investigatedthe e ect of several solutes (water, alcohols and salts of electrochemical interest) onthe behaviour of these dense ionic solvents. Despite the increasing interest that ionicliquids have been generating, the solvation mechanism of diverse molecules and ions inthese novel compounds is still scarcely comprehended. Additionally, the vast majority ofthe huge number of studies of ionic liquids and their mixtures reported up to now hasbeen performed using experimental techniques, whereas the computational e orts haveremained more little in spite of being an essential tool for getting a detailed knowledgeof ionic liquids at the atomic level. By that means, the main goal of this research is toprovide a deeper knowledge of how molecular level properties of ionic liquids are a ectedby the addition of the former solutes to the mixture. The whole set of simulations includedin this thesis was carried out using the open source and free software Gromacs 4:5:4package.
YR 2015
FD 2015-07-07
LK http://hdl.handle.net/10347/13455
UL http://hdl.handle.net/10347/13455
LA eng
DS Minerva
RD 24 abr 2026