Sara Rozas Azcona

• PhD in Computational Chemistry
• University of Burgos

The urge to adopt cleaner technologies drives the search for novel and sustainable materials such as Hydrophobic Natural Deep Eutectic Solvents (HNADESs), a new class of green solvents characterized by their low toxicity, biodegradability, and tunable properties, aiming to be applied in various fields for handling non-polar substances. In this work...

Manganese–rhodium (Mn–Rh) nanoparticles have emerged as a promising candidate for catalytic applications in the production of syngas, a critical precursor for a wide range of industrial processes. This study employs a comprehensive, theoretical, and computational approach to investigate the structural and electronic properties of Mn–Rh nanoparticle...

This work presents a theoretical investigation of carbon dioxide (CO2) adsorption on MgH2 and its reaction (chemisorption) with cobalt doped MgH2. The focus of this study is the properties and mechanisms involved in CO2 adsorption on clean MgH2 surfaces and the role of Co in enhancing the adsorption process. Density functional theory (DFT) calculat...

A deep eutectic solvent was formed by considering the mixtures of tetrabutylammonium chloride and levulinic acid, and it is studied via a combined theoretical and experimental approach. Physicochemical properties were measured as a function of temperature, providing a macroscopic characterization of the fluid. Quantum chemistry and classical molecu...

The properties of tetraoctylammonium chloride : decanoic acid (for 1 : 2 molecular ratio) were studied using a multiscale molecular modeling approach to characterize its nanoscopic behavior and its performance for CO2 capturing purposes. The biological impact of the considered fluid was analyzed through docking studies on selected protein targets a...

The effect of water on the properties of an archetypical type III deep eutectic solvent (choline chloride : ethylene glycol 1 : 1) is analyzed using Ab Initio molecular dynamics simulations in the 0 to 60 wt% water content range. The properties of the mixed fluids are studied considering nanostructuring, intermolecular forces (hydrogen bonding), th...

This work is on the synthesis and the characterization of natural deep eutectic solvents based on monoterpenoids. Low viscous fluids with suitable physicochemical properties are produced. Therefore, considering their null toxicity, biodegradability, and low cost make them a suitable platform for developing sustainable solvents for various processes...

A theoretical study considering classical molecular dynamics simulations on Natural Deep Eutectic Solvents based on cineole and organic acids (malic, succinic, or lactic acid) and their behavior as a solvent for CO2 capture are reported. The nanoscopic properties of eutectic + CO2 mixtures in a wide composition range are studied, considering interm...

Terpene based natural deep eutectic solvents (NADES) formed by using carvone as hydrogen bond acceptor and series of organic acids including tartaric, succinic, malic, and lactic acids as hydrogen bond donors are studied using a combination molecular simulation methods. Density functional theory (DFT) was used to study small molecular clusters, and...

the effect of water on the properties and nanostructuring of the prototypical choline chloride : ethylene glycol deep eutectic solvent are studied using a combined experimental and theoretical approach. The reported results showed large hydrophilic character of the solvent which is based on the ability of water molecules to be hydrogen bonded to th...

Deep eutectic solvents based on cineole as hydrogen bond acceptors and organic acids (succinic, malic, and lactic) as hydrogen bond donors are studied using a theoretical approach. The nature, strength, and extension of hydrogen bonding are analyzed, thus quantifying this prevailing interaction and its role in the fluid properties. Density function...

The properties, structuring and intermolecular forces of diglyme + alkanol mixtures are studied using a combined experimental and theoretical approach. The thermophysical properties as well as the molecular simulation results provide detailed characterization of the mixtures in terms of composition, type of 1-alkanol and temperature. The possibilit...

The feasibility of the reduction of CO2 to CH4 employing MgH2 in the presence and absence of cobalt as catalyst was investigated for the first time, exploring different non-independent reaction conditions such as the grade of microstructural refinement, the molar ratio MgH2:CO2, reaction time and temperature. For the un-catalyzed process a methane...

The properties of carbon, boron nitride, silicon, germanium and molybdenum disulfide nanotubes in reline (cholinium chloride + urea) deep eutectic solvents were studied by using classical molecular dynamics simulations. These nanotubes + reline nanofluids provide a suitable platform for the development of sustainable thermal engineering application...

The properties of binary liquid mixtures formed by lactams (2-pyrrolidone or N-methyl-2-pyrrolidone) with 1,2-alkanediols were studied as a function of mixtures composition using a combined experimental and theoretical approach. The experimental properties were analysed in terms of excess and mixing properties, thus inferring deviations from ideali...

The behaviour of reline (choline chloride mixed with urea at 1-to-2 mole ratio) deep eutectic solvent at the interfaces of 2D nanomaterials was studied by using molecular simulation methods. Graphene, boron nitride, silicene, germanene, and molybdenum disulphide were studied for considering the most relevant features of available 2D nanomaterials....

The properties of boron nitride-based nanomaterials that are studied on the purpose of acid gas capture were studied by a theoretically approach via both quantum chemistry and classical molecular dynamics methods. Three gases, CO 2 , H 2 S and SO 2 , were studied and they were considered in contact with 1D (nanotubes), 2D (nanosheets) and 3D (fulbu...