Degree: Doctor
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Showing 5 latest publications. Total publications: 20
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1.
Magnetic Ionic Liquids: Current Achievements and Future Perspectives with a Focus on Computational Approaches,
in CHEMICAL REVIEWS, 2024, ISSN: 0009-2665, Volume: 124,
Review, Indexed in: crossref, scopus, wos DOI: 10.1021/acs.chemrev.3c00678
P-010-6HA
Review, Indexed in: crossref, scopus, wos DOI: 10.1021/acs.chemrev.3c00678

Abstract
Magnetic ionic liquids (MILs) stand out as a remarkable subclass of ionic liquids (ILs), combining the desirable features of traditional ILs with the unique ability to respond to external magnetic fields. The incorporation of paramagnetic species into their structures endows them with additional attractive features, including thermochromic behavior and luminescence. These exceptional properties position MILs as highly promising materials for diverse applications, such as gas capture, DNA extractions, and sensing technologies. The present Review synthesizes key experimental findings, offering insights into the structural, thermal, magnetic, and optical properties across various MIL families. Special emphasis is placed on unraveling the influence of different paramagnetic species on MILs' behavior and functionality. Additionally, the Review highlights recent advancements in computational approaches applied to MIL research. By leveraging molecular dynamics (MD) simulations and density functional theory (DFT) calculations, these computational techniques have provided invaluable insights into the underlying mechanisms governing MILs' behavior, facilitating accurate property predictions. In conclusion, this Review provides a comprehensive overview of the current state of research on MILs, showcasing their special properties and potential applications while highlighting the indispensable role of computational methods in unraveling the complexities of these intriguing materials. The Review concludes with a forward-looking perspective on the future directions of research in the field of magnetic ionic liquids.
2.
Ab initio molecular dynamics study of hydroxyl positioning in butanediol and its impact on deep eutectic solvent structure,
in JOURNAL OF MOLECULAR LIQUIDS, 2024, ISSN: 0167-7322, Volume: 409,
Article, Indexed in: crossref, scopus, wos DOI: 10.1016/j.molliq.2024.125548
P-010-YMH
Article, Indexed in: crossref, scopus, wos DOI: 10.1016/j.molliq.2024.125548

Abstract
Electrolytes play a crucial role in enhancing the performance of energy storage devices, including batteries and supercapacitors. However, traditional electrolytes, such as aqueous solutions, organic solvents, and ionic liquids, exhibit inherent limitations and challenges. Deep eutectic solvents have recently emerged as promising alternatives due to their environmentally friendly nature and favorable properties. Despite their widespread applications in various domains, their potential as electrolytes remains relatively underexplored. This study investigates three distinct types of deep eutectic solvents derived from different isomers of butanediols combined with choline chloride. Ab initio molecular dynamics simulations are employed to analyze the microstructure of these deep eutectic solvents, focusing on non-covalent electrostatic interactions, hydrogen bonding patterns, and vibrational spectra. The results reveal significant differences in the structural configuration of hydrogen bond acceptors and hydrogen bond donors and their interactions within the deep eutectic solvents. Specifically, the positioning of functional groups in hydrogen bond donors significantly impacts the hydrogen bonding network and the interaction with monoatomic ions. Moreover, the vibrational spectra analysis highlights the existence of hydrogen bonds involving stretching modes of the OH group, as evidenced by redshift deviations. Overall, this study provides valuable insights into the unique features of deep eutectic solvents as potential electrolytes for energy storage applications. The comprehensive analysis of their microstructure and vibrational properties enhances our understanding of deep eutectic solvent utilization and opens avenues for further research in sustainable energy storage.
3.
Probing the interface of choline chloride-based deep eutectic solvent ethaline with gold surfaces: A molecular dynamics simulation study,
in SURFACES AND INTERFACES, 2024, ISSN: 2468-0230, Volume: 46,
Article, Indexed in: crossref, scopus, wos DOI: 10.1016/j.surfin.2024.104051
P-010-0RP
Article, Indexed in: crossref, scopus, wos DOI: 10.1016/j.surfin.2024.104051

Abstract
Technologies involving a solvent|surface interface, such as nanotechnology, electrochemistry, and energy storage applications, are actively pursuing ecologically responsible and sustainable development practices. In response to this pressing need, deep eutectic solvents have emerged as a promising solution to bridge the gap between technological requirements and environmental concerns. In this work, we present the results of a molecular dynamics simulation study of the interface between a monocrystalline gold surface and the deep eutectic solvent ethaline, where a molar ratio of 1:2 choline chloride:ethylene glycol was used for ethaline. The simulations covered a range of temperatures from 313 K to 343 K and applied charge values ranging from 0 to +/- 24 mu C cm-2. Several key interfacial properties were thoroughly analyzed, including among others, charge density profiles, radial distribution functions, hydrogen bond close contacts, and molecular orientation. Additionally, we examined how the differential capacitance varied upon the applied potential. Our findings reveal that, at neutral surfaces, all components of the solvent are present in the innermost layer, with ethylene glycol molecules being the most prevalent, followed by choline cations and a residual amount of chloride anions. For lower applied charges, this mixed composition at the boundary layer persists, despite the growing accumulation of ionic species with charges opposite to that of the electrode. As surface polarization increases, unique innermost boundary layers composed exclusively of one of the ionic species and the hydrogen bond donor molecules are observed, forming a multilayer structure, with subsequent layers enriched of paired counterions. Interestingly, even at higher applied charges, choline cations and ethylene glycol molecules tended to orient themselves in a parallel fashion toward the electrodes. Differential capacitance curves exhibited a camel-shaped behavior, suggesting a complex interplay of electrochemical processes at the DES|Au(100) interface. In summary, our study provides valuable insights into the interfacial properties of deep eutectic solvents on gold surfaces and their response to changes in temperature and potential, which are crucial for understanding and optimizing deep eutectic solventbased electrochemical systems.
4.
Structure and noncovalent interactions in ionic liquids mixtures and deep eutectic solvents,
in Theoretical and Computational Approaches to Predicting Ionic Liquid Properties, 2021,
Book Chapter, Indexed in: crossref DOI: 10.1016/b978-0-12-820280-7.00013-9
P-00V-ZK5
Book Chapter, Indexed in: crossref DOI: 10.1016/b978-0-12-820280-7.00013-9

5.
Computational and experimental study of propeline: A choline chloride based deep eutectic solvent,
in JOURNAL OF MOLECULAR LIQUIDS, 2020, ISSN: 0167-7322, Volume: 298,
Article, Indexed in: crossref, scopus, wos DOI: 10.1016/j.molliq.2019.111978
P-00R-DGD
Article, Indexed in: crossref, scopus, wos DOI: 10.1016/j.molliq.2019.111978

Abstract
New molecular dynamics (MD) simulations and experimental data on a deep eutectic solvent, propeline, composed by choline chloride, ChCl, and propylene glycol, PG, in a molar ratio of 1:2 are reported in this work. The experimental physicochemical properties (density, viscosity and self-diffusion coefficients) were used as support in the development of a new OPLS based force field model (FFM) for propeline. Validation of the new force field was established both through measuring physicochemical properties over a range of temperatures (298.15-373.15 K) and by comparison with experimental and simulated data of ethaline (ChCl:ethylene glycol, at a molar ration of 1:2). Classical MD simulations using the new FFM led to good agreement between experimental and simulated data. Structural properties, namely radial and spatial distribution functions, coordination numbers, and hydrogen bonding were analyzed. Moreover, it was found that the interactions between the anion, Cl-, and the hydrogen bond donor (HBD) form a network that is immutable with increasing temperature. The higher prevalence of anion-HBD hydrogen bonds is likely the major reason for the relatively high viscosity of propeline.