Treballs Finals de Grau (TFG) - Química

URI permanent per a aquesta col·leccióhttps://hdl.handle.net/2445/48525

Treballs Finals del Grau de Química de la Facultat de Química de la Universitat de Barcelona.

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Development of Ultra-Small Rare-Earth-Doped Cerium Oxide Nanoparticles for Environmental Remediation
(2026-06) Càmara Querol, Arnau; Batlle Gelabert, Xavier; Moya Álvarez, Carlos
Cerium oxide nanoparticles (CeO2) have earned a well-deserved scientific interest due to their exceptional redox flexibility, which arises from the reversible transition between the Ce3+ and Ce4+ oxidation states and the subsequent generation of oxygen vacancies. This work presents the development, characterization, and evaluation of a series of nanomaterials based on CeO2 structurally modified through doping with transition metals (Iron) and rare-earth elements (Erbium) in order to enhance their physicochemical properties. The synthesis of these ultra-small (2-4 nm) nanoparticles (NPs) was carried out using a citrate complexation method via wetchemistry routes. Transmission electron microscopy (TEM) revealed the high crystallinity and homogeneous composition of the samples across almost all doping levels. From the analysis of the high-resolution images, it could be determined that the lattice fringes corresponded to the d-spacing values of the CeO2 FCC (Face-Centred Cubic) structure. Dynamic Light Scattering results were in line with the results obtained from TEM and confirmed no aggregation phenomena as particles remained stable in water media thanks to citrate functionalization. The peaks gathered from X-Ray Diffraction confirmed the CeO2 structure, with variable shifts in position strongly related to the dopant percentage. Finally, to ensure that the dopant ions got inside the structure, Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES) measurements were conducted after purification of the product. As for the photocatalysis studies, methylene blue (MB) was chosen as a model dye pollutant and a series of samples of different chemical composition were tested. The results exhibited that for the doped samples the catalytic performance was enhanced in comparison to pure CeO2. This was further enhanced when Fe3+ ions were present as a Fenton-like reaction is induced. The best decolouration came from the Ce0.8Er0.1Fe0.1O2 sample, reaching a degradation of 92% of MB in less than 120 minutes due to a synergistic effect between Er3+ and Fe3+ ions, thus proving their efficacy as potential dye degradation candidates. These results also suggest a strong dependence of the catalytic properties of the NPs in the doping agent and percentage, which should be further optimized.
Optimisation of the carbonation process for obtaining a high-purity basic magnesium carbonate. Laboratory scale study
(2026-06) Aldírez Carrasco, Sandra; Formosa Mitjans, Joan; Luque Jiménez, Jorge
This project studies the carbonation process for obtaining high-purity hydromagnesite (HM) [Mg₅(CO₃)₄(OH)₂·4H₂O] from two industrial Mg-based secondary sources: i) low-grade magnesium oxide (LG-MgO) and ii) low-grade magnesium hydroxide (LG-MH). Both are industrial by-products derived from the calcination of natural magnesite by the company Magnesitas Navarras S.A. (MAGNA). The experimental work, carried out at laboratory scale (TRL 3), evaluates the influence of temperature and Mg-based secondary source on the carbonation yield and identifies the optimal operating conditions that maximise it. In addition to the technical study, the project develops a business plan to assess the viability of reactivating the industrial pilot plant previously operated by MAGNA. The analysis covers the value proposition, the market and competitive environment, the production system, the capital and operating expenditures, and the expected economic and environmental results, with the aim of transforming a low-value industrial residue into a high-value-added product with relevant industrial and environmental applications
New strategies for the isolation and characterization of extracellular vesicles in human plasma
(2026-06) Ainaga Pérez, Enric; Peró Gascón, Roger
Extracellular vesicles (EVs), especially exosomes, have attracted considerable attention in recent years as promising biomarkers for biomedical and clinical applications. These nanosized vesicles take part in intercellular communication and carry a wide variety of biomolecules, including proteins, lipids and nucleic acids, which reflect the physiological or pathological state of the cells from which they originate. Because of these characteristics, exosomes are increasingly explored for disease diagnosis, prognosis and therapeutic monitoring, especially in cancer, neurodegenerative disorders and inflammatory diseases. However, the isolation and characterization of EV from human biological fluids remain major analytical challenges. Biological matrices such as plasma hold high concentrations of proteins, lipoproteins and other nanoscale particles that can interfere with EV purification and analysis. In addition, the intrinsic heterogeneity of EV in size, composition and origin complicates the development of standardized and reproducible methodologies. Consequently, the selection of a proper isolation strategy is a critical factor that directly influences the quality, purity and analytical performance of the obtained samples. In the present study, different precipitation- and chromatography-based isolation methods were evaluated and compared to decide their suitability for EV extraction from plasma samples. The isolated fractions were characterized by Dynamic Light Scattering (DLS) and capillary electrophoresis with UV/Vis diode array detection (CE-UV/Vis-DAD). These analytical techniques were employed to assess the size distribution, colloidal behaviour and electrophoretic profiles of the obtained vesicles, as well as to evaluate the capability of the methodologies to isolate exosome-enriched fractions. The results obtained proved that the choice of isolation method has a direct impact on the physicochemical properties of the extracted vesicles, including particle size distribution, signal intensity and electrophoretic behaviour. Differences seen between the analysed samples suggest that each isolation approach may preferentially enrich distinct vesicle populations or co-isolate different plasma components. Furthermore, the study highlights the relevance of complementary analytical techniques for a more reliable characterization of EV and for the detection of possible contaminants or aggregation phenomena associated with the isolation process. Overall, this work emphasizes the importance of carefully selecting the isolation strategy according to the intended analytical or clinical application. The findings contribute to ongoing efforts to optimize and standardize EV characterization methodologies, supporting the development of more robust protocols for exosome-based biomarkers research
Novel nitrone 1,3-dipolar cycloadditions
(2026-06) Winter Silva, Sofía Diana; Romea, Pedro
1,3-Dipolar cycloadditions are a group of pericyclic reactions between a dipolarophile and a dipole that efficiently form five-membered heterocycles, important structures in pharmaceuticals and other biologically relevant compounds. The aim of this work was to optimise the cycloadditions between aliphatic nitrones and chiral thioimides, catalysed by an achiral nickel(II) complex for the synthesis of isoxazolidines. Previous studies, including research carried out within the group, reported that catalysed reactions involving aliphatic nitrones afford poor diastereoselectivities. The main strategy involved modifying the steric hindrance of both the nitrone and thioimides. Since an achiral catalyst was employed, the thioimides used were chiral, required to induce stereoselectivity. These thioimides were derived from commercially available L-β-amino alcohols and L-α-amino acids. A series of cycloadditions were carried out and the yield, conversion and diastereoselectivity were evaluated and quantified by 1H NMR. The results showed that the steric demand of the C4-substituents of the thioimide greatly affected the stereochemical outcome of the reaction, leading to less control over the diastereoselectivity. Overall, the reactions resulted in a mixture of four diastereoisomers, both exo and endo, with one or two diastereoisomers predominating. The relative configuration of the major diastereoisomer is still to be determined. The best results were obtained from the thioimide synthesised from L-phenylglycinol as starting material and the N-benzyl-C-ethyl nitrone. The reaction afforded high yield, almost complete conversion, and a diastereomeric ratio of 79:18:3:0.2.
Bimetallic PtX Nanoalloys as HER Catalysts
(2026-06) Romeo Barceló, Albert; Bruix Fusté, Albert; Telari, Emanuele
The hydrogen evolution reaction (HER) is one of the most promising pathways towards clean hydrogen production, with pure platinum nanoparticles standing as the benchmark catalyst. However, the high cost of platinum drives the search for alloyed alternatives capable of retaining comparable catalytic performance at reduced expense. In this work, PtCu, PtAg, PtAu and PtNi nanoalloys of 201 atoms are investigated across three stoichiometries (Pt:X = 3:1, 1:1, 1:3), with the dual aim of determining their equilibrium chemical ordering and evaluating their hydrogen adsorption energetics toward HER. Structural optimization is carried out via Monte Carlo global optimization using two surrogate energy models of different complexity: the topological (TOP) method and the MACE-MP-0b (Agnesi) machine learning interatomic potential. MACE consistently yields lower-energy and structurally richer chemical orderings than TOP and is adopted as the reference framework. The resulting structures reveal two distinct segregation regimes: Pt segregates to the surface in PtNi, PtCu and PtAg, while Au dominates corner and edge positions in PtAu, a result driven by the relativistic destabilization of Au heterometallic bonds, which causes Au to minimize contacts with Pt and preferentially occupy low-coordination surface positions. Hydrogen adsorption energies are subsequently computed across all surface sites using MACE-MP-0b, totalling 3,876 calculations across the twelve systems. Pt151Cu50 emerges as the most promising candidate, combining 147 sites near the thermodynamic optimum (ΔEH ≈ −0.24 eV) through a mechanistically sound ligand and strain activation of surface Pt by subsurface Cu, at a fraction of the cost of pure platinum. Pt151Ni50 presents the most clearly defined activation mechanism: a pure Pt surface modulated exclusively by subsurface Ni via the ligand and strain effects established in Section 6.1, reproducing the Pt-skin/Ni-subsurface architecture known experimentally for exceptional catalytic activity. PtAu heterometallic sites represent an unexpected durability-activity compromise. PtAg is not recommended as a HER candidate in any stoichiometry studied. A broader methodological finding is that the number of sites within a thermodynamic descriptor window is not a sufficient criterion for catalyst ranking on its own; the electronic mechanism through which those sites achieve their adsorption energy must also be considered, as it determines their true catalytic relevance
Development of High-Throughput Screening Methods for Honey Classification based on UV-Vis and FIA-UV Spectroscopic Fingerprints
(2026-06) Luján Teixidó, Gerard; Núñez Burcio, Oscar
This project focuses on the development, validation, and comprehensive comparison of two rapid, reliable, and high-throughput non-targeted screening methodologies based on UV-Vis and FIA-UV spectroscopic fingerprints combined with chemometrics for honey classification and authentication. To address the issue of food fraud, these optical strategies are proposed as efficient screening systems to perform a preliminary evaluation of honey samples according to both their botanical origin (Spanish honeys from different regions) and geographical origin (international samples from different countries). This approach acts as a first-line filter, avoiding the immediate use of classic confirmatory techniques that are more expensive, time-consuming, and frequently less environmentally friendly. Chemometric analysis consisting in Principal Component Analysis (PCA) and Partial Least Squares-Discriminant Analysis (PLS-DA) provide acceptable sensitivity, specificity and low classification error rates, confirming that non-targeted spectral fingerprints successfully capture key chemical markers, such as polyphenolic and floral absorption descriptors, required for robust differentiation. Regarding method suitability, the automated FIA-UV method proved to be more efficient for the classification of botanical varieties, demonstrating a great capacity to handle high sample volumes due to its high-throughput capability of analysing 30 samples per hour. Conversely, conventional UV-Vis spectroscopy proved to be highly effective for discriminating geographical origins, demonstrating a remarkable capacity to handle the wider chemical variability of international samples through a simpler, budget-friendly setup with lower operational complexity. Both methodologies demonstrate that rapid analytical speed does not imply a sacrifice in classification accuracy. Their highly favourable environmental and operational performances are confirmed by sustainability and operational practicality metrics. Both systems achieved an identical AGREE score of 0.71 by avoiding the use of hazardous organic solvents, while the practical BAGI index yielded scores of 70.0 and 77.5 out of 100 for UV-Vis and FIA-UV, respectively. Therefore, this research provides the beekeeper sector with two valid, eco-friendly, and practical screening alternatives that successfully strengthen honey fraud prevention while ensuring low operational costs and a minimal ecological footprint.
Analysis of neutral per- and polyfluoroalkyl substances (PFAS) in menstrual products
(2026-06) Inglés Giménez, Laia; Giménez López, Estela; Cioni, Lara
Menstruation is an endocrine reproductive process present in all women, characterized by a monthly bleeding of around five days, from menarche to menopause. Throughout the fertile years, it involves the use of approximately 11,000 single-use menstrual products. Vulvar tissues exhibit a high absorption capacity, facilitating the transfer of chemicals contained in these products into the bloodstream. This constant exposure between the vulvar area and such products highlights the necessity to study their composition to assess the potential health risks they may present. Recent studies have demonstrated a significant presence of per- and polyfluoroalkyl substances (PFAS) in menstrual products. PFAS are compounds constituted by fully or partially fluorinated carbon chains attached to a functional group. Both the nature of the functional group and the length of the chain determine properties that influence their adsorption, distribution, metabolism, and excretion. PFAS can act as endocrine disruptors or immunotoxins capable of bioaccumulating in the human body, potentially leading to severe health problems after prolonged exposure, such as fertility disorders or certain types of cancer. Until now, most research has focused on the analysis of ionic PFAS, as neutral PFAS present high analytical complexity due to their volatility. For this reason, the objective of the present study was to develop and analytical method to analyse the presence of specific neutral PFAS, particularly FTOHs, FTACs, and FTMACs, and to compare the concentrations obtained with previous studies and with current regulations. A total of 23 samples of menstrual products were prepared, including reusable products (reusable pads and menstrual underwear) and single-use products (pantyliners and single-use pads). Additionally, a recovery study was carried out to determine the most suitable clean-up method, comparing the use of envicarb dispersive (ED) and envicarb cartridge (EC), due to the complexity of matrix effects present in the samples. Sample preparation consisted of an initial extraction of components using two solvent mixtures (hexane/isopropanol and acetonitrile/methanol), followed by clean-up with ED, established as the most efficient method. Finally, the samples were analysed using GC coupled to Orbitrap-HRMS. The method was validated in terms of reproducibility, and detection limits were established for all analytes under study. Due to a malfunction of the GC-Orbitrap-HRMS instrument, it was not possible to carry out the determination of PFAS in the menstrual products samples extracted for this TFG. Faced with this limitation, a review of previously reported analysis of volatile PFAS in menstrual products was carried. As of today, only one study in menstrual products from the United States was found. In this study, reusable products showed higher PFAS concentrations than single-use products. In the case of reusable products, menstrual underwear was found to present the highest concentrations. As for single-use products, the greatest presence of PFAS was found in single-use pads. Given that current PFAS regulation in products from the United States is similar to regulation in the EU, similar results are expected for the samples extracted in this TFG.
Combining Artificial Intelligence, Quantum Mechanics and Statistical Mechanics for the Design of CO₂ Reduction Catalysts
(2026-06) Hamdaoui Hamdani, El Hassane; Bruix Fusté, Albert; Luque Jiménez, Jorge
This Bachelor’s Thesis addresses, through an integrated scientific and business perspective, the development and potential commercialisation of a computational screening platform for heterogeneous catalysts aimed at CO₂ conversion and utilisation. From a scientific standpoint, the work develops a computational framework that combines three complementary methodologies: Density Functional Theory (DFT) as the reference ab initio approach, Grand Canonical Monte Carlo (GCMC) for exploring the compositional and configurational space of catalytic surfaces under reaction conditions, and Message Passing Atomic Cluster Expansion (MACE) potentials as an efficient surrogate for energy and force evaluations. This framework is applied to the thermodynamic characterisation of oxidised Cu(100) and Cu(111) surfaces, leading to the construction of surface phase diagrams that identify the most stable atomic configurations as a function of the oxygen chemical potential. From a business perspective, the thesis proposes the preliminary design of a university spin-off specialised in computational catalyst screening services for industries linked to catalysis, sustainable fuels, and the energy transition. The proposed value proposition consists of providing advanced simulation-based screening tools to research institutions, chemical companies, refineries, synthetic-fuel producers, and organisations involved in Carbon Capture, Utilisation and Storage (CCUS). Within this context, the Cu/Oₓ system investigated in the scientific part of the thesis serves as both a case study and a technological proof of concept. The economic analysis, based on realistic estimates of experimental characterisation costs, high-performance computing (HPC) resources, and cloud-computing services, indicates that the computational approach can reduce the cost per evaluated structure from approximately €2.300 using conventional experimental methodologies to around €28.31 through computational screening. This corresponds to a cost reduction of nearly 98.8%, while also shortening evaluation times from weeks to only a few hours per structure. Five-year financial projections suggest profitability from the third year of operation, an estimated Internal Rate of Return (IRR) between 22% and 28%, and an investment profile consistent with the growth expectations of a technology-based university spin-off. Overall, the results demonstrate both the scientific viability and the economic potential of integrating artificial intelligence, atomistic simulations, and high-performance computing into catalyst discovery workflows, highlighting their role in accelerating innovation for carbon-utilisation technologies and the broader energy transition.
Design and study of spin-crossover materials for solid-state cooling
(2026-06) Garcia Sánchez, Paola; Díaz Torres, Raúl; Stern Taulats, Enric
The refrigeration and air conditioning industry accounts for roughly 20% of global electricity demand. The contemporary refrigeration system is a vapor compression system. This technology uses hydrofluorocarbon (HFC) refrigerants, which possess global warming potentials up to 14,800 times greater than carbon dioxide. Consequently, solid-state cooling technologies emerge as an interesting, environmentally friendly alternative. These systems take advantage of the inherent caloric effect in solid materials, which undergo reversible entropy changes when an external stimulus is applied. This approach offers significant ecological and operational advantages: it avoids harmful refrigerants and improves overall system efficiency by eliminating the need for mechanical compressors. This work aims to study the caloric effect of spin-crossover compounds, focusing on the understudied elastocaloric effect. Although the barocaloric effect has been proven in spin-crossover compounds, demonstrating their elastocaloric effect is crucial for practical cooling applications. Unlike barocaloric systems that rely on hydrostatic pressure, elastocaloric systems operate with uniaxial stress, which simplifies system implementation for cooling purposes. A specific reported spin-crossover system was chosen to evaluate its potential elastocaloric effect. The compounds were characterized, and a composite synthesis method was established for elastocaloric effect evaluation. Subsequent characterization of the composites confirmed that the spin transition still took place within the polymeric matrix. Several mechanical analyses were made to determine the elastocaloric effect of the composites. Preliminary results were obtained suggesting a possible method for future studies to determine this effect. Based on rational molecular design, new spin-crossover complexes were synthesized to enhance their possible caloric properties. Complete characterization of these systems remains a subject for future studies
Valorisation of viticultural residues into CO2-activated biochar for micropollutant removal from water
(2026-06) Bombardó Heras, Marc; Llopart Roca, Pere; Bayarri Ferrer, Bernardí
The continuous release of trace organic micropollutants (MPs) into aquatic environments represents a major challenge for wastewater treatment, since conventional wastewater treatment plants (WWTPs) are not specifically designed to completely remove persistent contaminants. In response to Directive (EU) 2024/3019, which establishes advanced quaternary treatment requirements for MP removal from urban wastewater, this work evaluates adsorption using biomass-derived activated biochar (AB) as a sustainable and circular alternative to commercial activated carbon. Specifically, three viticultural residues, grape stalks (GS), vine pruning residues (VPR) and grape pomace (GP), were valorised as precursors for CO2-activated biochar aimed at removing two representative indicator MPs from the Directive: venlafaxine (VEN), a Category 1 pharmaceutical compound, and 4-methylbenzotriazole (4BEN), a Category 2 corrosion inhibitor. The ABs were synthesized through sequential N2 pyrolysis and CO2 physical activation at 800 ºC using different activation times. The optimal materials were subsequently subjected to acid washing (AW) to remove pore-blocking inorganic ashes and increase pore accessibility. Feedstocks and ABs were characterized by TGA, elemental analysis, ash content, particle-size analysis, BET, SEM-EDS, FTIR, Raman spectroscopy and XPS. Their adsorption performance was evaluated through preliminary screening, equilibrium isotherms and kinetic experiments, and the experimental data were analysed by non-linear Langmuir, Freundlich, pseudo-first order (PFO), pseudo-second order (PSO) and Elovich models. The results demonstrated a strong precursor-dependent activation behaviour. GS developed adsorption-accessible porosity rapidly, reaching its optimal performance at 80 min, whereas VPR required 120 min to achieve the best balance between pore development and structural preservation. GP showed a slower and less efficient activation response, mainly attributed to restricted CO2 diffusion, compact bed formation and poorer development of an accessible microporous network. Pyrolysis alone was insufficient for efficient MP removal, while excessive CO2 activation caused overactivation, pore widening, carbon burn-off and loss of adsorption capacity. AW proved essential, reducing ash content to 0.84% for GS-80′-AW, 0.67% for VPR-120′-AW and 1.71% for GP-120′-AW, while increasing the specific surface area up to 1303.9 m2 g-1 for GS-80′-AW and 1286.6 m2 g-1 for VPR-120′-AW, both above the commercial F 400 reference. The optimized GS- and VPR-derived ABs outperformed Chemviron FILTRASORB 400 in equilibrium adsorption. According to the Langmuir model, GS-80′-AW reached maximum capacities of 254.78 mg g-1 for VEN and 338.55 mg g-1 for 4BEN, while VPR-120′-AW reached 293.78 mg g-1 for VEN and 270.24 mg g-1 for 4BEN. Adsorption was governed by a mixed mechanism involving micropore filling, π-π electron donor-acceptor interactions, hydrophobic effects and, for cationic VEN at pH 7, electrostatic attraction. The Freundlich model described 4BEN adsorption well on the AW ABs, indicating heterogeneous active sites, whereas VEN showed a more precursor-dependent behaviour. Kinetically, 4BEN was adsorbed faster due to its smaller, planar and neutral structure, while VEN uptake was more limited by molecular size, steric hindrance and intraparticle diffusion. Overall, this work validates GS and VPR as promising local precursors for producing high-performance, zero-kilometre ABs for circular quaternary wastewater treatment.
Effect of Blanching Pretreatment on Polyphenol Extraction Efficiency from Pea Pod Industrial Waste
(2026-06) Ayats i Ferrer, Clàudia; Saurina, Javier; Khan, Imran
The increasing interest in the valorisation of agro-industrial by-products has led to the development of strategies for the recovery of bioactive compounds while contributing to sustainability and the circular economy. In this study, pea pod waste has been evaluated as a potential source of bioactive compounds with antioxidant properties. The effect of blanching pretreatment on the recovery of phenolic compounds has been evaluated together with the influence of temperature and blanching time and extraction solvent composition using a full factorial design. The obtained extracts have been characterized by Total Phenolic content (TPC), Ferric Reducing Antioxidant Power (FRAP) and HPLC total peak area analysis in order to assess phenolic recovery and antioxidant capacity. Since the optimal processing conditions may vary depending on the perspective considered, the process has been assessed from analytical, energetic and economic points of view. While the analytical optimum represents the conditions that maximise the recovery of bioactive compounds, the economic optimum also takes into account energy consumption and processing costs. Considering all these aspects, the economic criterion has provided the most suitable overall solution. The optimal conditions identified in this study have been found to be 86 ºC, 1 min and 20% ethanol-water (v/v). Furthermore, HPLC-MS/MS analysis has been carried out to characterise the chemical composition of the extracts. The results have allowed the tentative identification of several phenolic compounds: cinnamic acid derivatives, benzoic acid derivatives and flavonoids; it has been detected a non flavonoid compound compatible with citric acid too. Summarizing, the results demonstrate that blanching is an effective pretreatment for improving the recovery of bioactive compounds from pea pod waste and support the potential valorisation of this agro-industrial by-product as a suitable source of natural antioxidant compounds.
Development of an RP-HPLC Peptide Mapping Method for the Identification of a GLP-1 Receptor Agonist in Tablets
(2026-06) Ruiz Borao, Adrià; Sahuquillo Estrugo, Àngels; Pérez Martin, Lara
In the pharmaceutical industry, the development of analytical methods capable of ensuring the identity, purity, potency and stability of a pharmaceutical product is a critical step in pharmaceutical product development. These methods ensure the quality and safety of the product prior to its commercialization. This Final Degree Project presents the development, and analytical evaluation of an identification method for an active pharmaceutical ingredient (API) in a pharmaceutical product. The developed procedure is a qualitative peptide mapping method using reversed-phase high-performance liquid chromatography coupled with diode array detection (RP-HPLC-DAD). The primary objective is to confirm the unambiguous identity of a biologically derived drug by comparison with a laboratory standard of the API. The studied product is a glucagon-like peptide-1 (GLP-1) receptor agonist formulated as an oral dosage form (tablets). The main challenge of this development lies in the extreme complexity of the drug matrix, which is heavily dominated by a gastric absorption enhancer (referred to as Excipient 1). This excipient protects the active pharmaceutical ingredient (API) from enzymatic degradation in vivo but severely interferes with the analytical stages. The initial analytical strategy involved the selection of a suitable chromatographic system and selective enzymatic digestion of the peptide using Glu-C protease, designed to generate a characteristic profile of six peptide fragments. However, excipient 1 caused interferences with this process. Due to the presence of this compound, one of the peptide fragments was not detected. According to regulatory agencies like the European Medicines Agency (EMA), the recovery of all peptide fragments is a key aspect of this method, thus making this procedure unsuitable for routine quality control. Various physical sample pre-treatment methodologies were systematically evaluated to isolate the API from the matrix prior to the digestion stage, but none provided satisfactory analyte recovery. Given the impossibility of achieving a robust physical separation, the research was reoriented towards the optimization of the digestion buffer strength and pH and the chemical stabilization of the excipient in solution via the controlled addition of a non-polar solvent. However, the addition of a non-polar solvent caused peak splitting and band broadening of the more polar and hydrophilic fragments. The final resolution of the method was not achieved, but it will probably imply the chemical stabilization of excipient 1 through the addition of an organic solvent. Although substantial improvements were achieved throughout the method development process and the major limitation of the initial procedure (the non-detection of a peptide fragment) was successfully addressed, the final method could not be further optimized or subjected to a comprehensive evaluation of its repeatability and validation parameters within the timeframe of this project.
Gender dynamics in chemistry teaching laboratories
(2026-06) Ariztia Oviedo, Sara; Sousa Romero, Carmen; Andreu Arbella, Teresa
This Final Degree Project analyses gender dynamics in chemistry teaching laboratories, examining how gender roles influence task distribution, participation, and perceived competencies among students. The study combines qualitative observations of 170 students in the Basic Physical Chemistry (LBQF) and Physical Chemistry (LQF) laboratories of the Chemistry Degree at the University of Barcelona with quantitative data obtained through an anonymous survey completed by 131 of them. The results show that task distribution is not neutral but follows consistent patterns depending on the gender composition of the pair. In mixed‑gender pairs, women tend to assume support‑oriented tasks, while men more frequently take on visible or technologically central roles. Female pairs display the most cooperative and balanced dynamics, whereas male pairs show greater internal polarisation. The analysis also reveals differences in self‑perception: women tend to underestimate their own contribution, while men often attribute themselves greater protagonism than perceived by their partners. Clear gendered patterns emerge in specific tasks, such as computer use and results presentation, more frequently associated with men, and cleaning and organisational tasks, more commonly carried out by women. These dynamics have direct implications for skill acquisition and student confidence, as unequal task distribution may lead to long‑term disparities in technical learning. Framed within the INDOVIG project, the study highlights the need to promote more equitable participation structures that ensure equal access to technical learning opportunities in STEM laboratory environments
Exploring the activity of tungsten(0) catalysts in alkyne hydroamination reaction
(2026-06) Sanclimens Anglès, Marc; Jover Modrego, Jesús
This project focuses on the theoretical investigation of the reaction mechanism of the hydroamination of terminal alkynes catalyzed by tungsten(0) complexes. In particular, the catalytic system [W(CO)4(pip)2] has been studied for promoting the reaction between phenylacetylene and piperidine, which provides a representative model for C-N bond formation under relatively mild conditions. The main objective is to clarify the catalytic cycle proposed from experimental studies and to assess its viability through density functional theory (DFT) calculations. For this purpose, the reaction pathways have been explored by locating and characterizing the key intermediates and transition states, and by constructing the corresponding Gibbs energy profiles, including thermal corrections. Special attention has been paid to the different possible geometries and coordination modes of the tungsten complex, which may significantly influence the reaction outcome. Additionally, alternative mechanistic pathways have been evaluated in order to identify plausible competing routes and to rationalize the experimentally observed reactivity trends for related catalytic systems. This work aims to provide a deeper understanding of the factors governing tungsten-catalyzed hydroamination reactions and to contribute to the rational design of more efficient catalytic processes for C-N bond formation.
Simultaneous multi-optical path cell for resource-efficient water quality analysis using commercial reagents
(2026-06) Rodríguez Castillo, Mateo; García Martínez, José Francisco; Ahumada Forigua, Diego Alejandro
Monitoring phosphate levels in aquatic systems is crucial due to its role in environmental eutrophication and the classification of phosphorus as a critical raw material by the European Union. This degree thesis presents the design, optimization and successful analytical validation of a new simultaneous multiple optical path system integrated with digital image colorimetry (smartphone) that uses commercial reagents for the generation of coloured compounds. The simultaneous multiple optical path cell allows determinations to be made by preparing a single standard of known concentration and with a single dilution of the sample. In this approach, the variation of the concentration is replaced by the variation of the optical path in the application of the Lambert Beer law. The developed configuration allows decentralized, low-cost and sustainable monitoring of phosphate in water resources. The study included in this work evaluates the capability of commercial procedures for the determination of phosphate concentration, the capability of the use of smartphones as colourimetric detectors and the parameters of the most convenient colour spaces for each determination are determined. The capability for the quantification of the use of different optical paths is also studied. For this application, a cell with multiple simultaneous optical paths is designed and evaluated. The optimized procedure is applied to the determination of different types of water achieving results of quality equivalent to those obtained with spectrophotometric determinations in the laboratory. The accompanying image (Figure 21) corresponds to the cell with multiple simultaneous optical paths.
Synthesis and Evaluation of Fe3O4 Nanorods: Photothermal, Photo-Fenton and InVitro Biological Assessment
(2026-06) Río Díaz, Eva del; Moya Álvarez, Carlos; Morán Badenas, María del Carmen
IONPs are widely investigated for biomedical applications due to their magnetic, catalytic and biocompatible properties. Among these systems, anisotropic IONPs have gained increasing attention because their elongated morphology can enhance several properties such as light absorption, surface reactivity and interactions with biological systems, making them promising candidates for alternative cancer therapies. In this work, the influence of composition on the photothermal, photocatalytic and biological performance of anisotropic IONPs was investigated using two rod sizes and two iron oxide compositions. Structural characterization by transmission electron microscopy (TEM), X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), dynamic light scattering (DLS) and UV-vis spectroscopy confirmed the successful synthesis of the particles. Photocatalytic experiments showed an efficient degradation of methylene blue (MB) under light irradiation and H2O2, with magnetic rods displaying significantly higher degradation activity than their precursors. Similarly, photothermal studies under 808 nm laser irradiation revealed a strong concentration-dependent heating response for the reduced IONRs, while the non-reduced rods exhibited limited heating. The biological performance of these systems was evaluated using in vitro cell viability assays with two non-tumoral (3T3 fibroblasts and HaCaT keratinocytes) cell lines and two tumoral (A431 squamous cell carcinoma and MCF-7 human breast adenocarcinoma) cell lines. Cytotoxicity assays revealed a cell-dependent response, and further photothermal treatment reduced the viability of the A431 tumoral cell line after 808 nm laser irradiation. Overall, the larger rod particles exhibited the best photothermal and photocatalytic performance, highlighting their potential as multifunctional platforms for future studies.
Nanostructuration of II-VI semiconductor materials for quantum communications technologies
(2026-06) Ponsa Espinet, Núria; Estrader i Bofarull, Marta
In recent years, the study of semiconductor nanocrystals with quantum properties has gained increasing interest, especially following the award of the 2023 Nobel Prize in Chemistry to the discovery and development of quantum dots. These materials have demonstrated great potential in optoelectronic applications and are nowadays proposed for quantum communication technologies. This work focuses on the synthesis of cadmium selenide (CdSe), which exhibits highly tunable optical properties depending on nanocrystal size because of the quantum confinement effect. The main objective of this study is to synthesise CdSe semiconductor nanocrystals using different methods: colloidal synthesis via the hot injection technique and solvothermal synthesis. In particular, is evaluated the potential of solvothermal synthesis as an alternative to conventional colloidal synthesis by studying aspects such as size control, morphology, optical properties, reproducibility, and its potential for large-scale application. This method has not been widely used for the synthesis of colloidal quantum dots, especially in CdSe-based systems. It is also intended to evaluate whether solvothermal synthesis can be a safer and simpler alternative from an experimental point of view compared to colloidal synthesis. To carry out this synthesis, CdSe samples were prepared by both colloidal and solvothermal methods under different reaction conditions. In the case of the solvothermal synthesis, two coordination cadmium precursors, based on stearic acid and myristic acid, were employed. The colloidal synthesis is based on the rapid injection of precursors into a hot medium to induce burst nucleation followed by controlled growth of the nanocrystals, which enables the production of highly monodisperse nanocrystals. On the other hand, solvothermal synthesis is carried out under high temperature and pressure conditions inside an autoclave, where similar nucleation and growth processes take place, yielding nanocrystals with good crystallinity using less stringent experimental conditions and a simpler and easily scalable procedure. Finally, the samples obtained were purified by precipitation and centrifugation processes and subsequently characterised using optical and structural techniques, including UV-Vis spectroscopy and photoluminescence, as well as high-resolution transmission electron microscopy (HRTEM) and X-ray diffraction. These techniques allow establishing a relationship between the synthesis conditions and the size, morphology, crystallinity, and optical properties of the CdSe nanocrystals, as well as evaluating the potential of the solvothermal synthesis as an alternative to the colloidal synthesis
Characterization of hyaluronic acid in culture broth using HPLC, CTAB and Carbazole assays
(2026-06) Osorio Fernández, David; Núñez Burcio, Oscar; Esplugas González, Marc; Pino Hernández, Carolina del
En aquest Treball Final de Grau s’ha avaluat la possibilitat d’emprar mètodes espectrofotomètrics com a alternativa complementària a la cromatografia de líquids d’alta eficàcia (HPLC) per a la quantificació de l’àcid hialurònic en mostres de fermentació bacteriana, en un context real de la indústria cosmètica. Es van estudiar el mètode turbidimètric basat en el bromur de cetiltrimetilamoni (CTAB) i l’assaig de carbazol, utilitzant l’HPLC com a tècnica de referència. Ambdós mètodes van permetre seguir la tendència de producció d’àcid hialurònic durant la fermentació. No obstant això, van presentar limitacions importants associades a efectes de matriu i a la presència d’interferències. El mètode CTAB va mostrar millors resultats analítics, arribant a presentar errors relatius inferiors al 5% en una mostra liofilitzada dins d’un rang específic de longituds d’ona (300–350 nm). Per contra, el mètode del carbazol va presentar problemes de sobrereacció a causa de l’ús d’àcid sulfúric concentrat, fet que va limitar la seva aplicabilitat en mostres reals. En termes generals, els mètodes espectrofotomètrics ofereixen avantatges en termes de rapidesa, simplicitat i sostenibilitat en comparació amb l’HPLC, tot i que la seva menor especificitat i la influència de la matriu en redueixen la fiabilitat. En conclusió, aquests mètodes poden ser útils com a eines complementàries per al seguiment del procés, però no substitueixen tècniques de referència com l’HPLC.
GC Optimisation for Compositional Assessment of Three Essential Oils
(2026-06) Mur Bonilla, Eva; Bagán Navarro, Héctor; Massó Torelló, Isidro
Essential oils are complex mixtures of volatile compounds whose composition determines their characteristic properties and industrial applications. Their chemical profile may vary depending on geographical origin, plant material, cultivation system, extraction methods and storage conditions. This variability makes chromatographic analysis essential for the compositional assessment and differentiation of essential oils. This project focuses on the optimisation and application of GC–FID and GC–MS methodologies for the analysis of three essential oils of industrial interest in the Flavours & Fragrances sector: lavender, orange and clove essential oils. Eight lavender oil samples from Bulgaria and France, three orange oil samples from Brazil and four clove oil samples from Madagascar were analysed in order to identify compositional markers useful for chromatographic differentiation and compositional assessment. The optimised methods provided suitable separation and identification of the main compounds present in the analysed oils, demonstrating their applicability for essential oil compositional analysis and quality control. In lavender oils, the relationship between linalool and linalyl acetate represented one of the most relevant markers associated with compositional differentiation and ISO-related classification. Orange essential oils showed chromatographic profiles dominated by D-limonene, while aldehydes such as octanal and nonanal contributed to compositional differentiation between samples. In clove oils, differences between bud and leaf oils were mainly associated with variations in eugenyl acetate and β-caryophyllene relative abundances. Overall, the results obtained suggest that these compositional markers may constitute useful parameters for chromatographic differentiation and quality control of essential oils. Therefore, the methodologies developed in this study may provide a suitable basis for future analytical quality control strategies at Comercial Química Massó.
Gamification of Materials Science practices through immersive methodologies and challenge-based learning
(2026-06) Molina Perpinyà, Clara; Martínez López, Mònica; Díaz-Marcos, Jordi
Materials Science is a compulsory subject in the Chemistry degree at the University of Barcelona and is characterized by the need to relate processing, structure, and properties across different scales of observation. Although laboratory practices are designed to reinforce these concepts through experimentation, difficulties remain in achieving meaningful learning and transferring knowledge to more demanding assessment contexts. This issue is reflected in the discrepancy observed between the high scores obtained in the short questionnaires completed at the end of each practical session and the significantly more dispersed results in the final examination, where a considerable proportion of students obtain grades below the passing threshold. To address this problem, this Final Degree Project proposes the design of a gamified teaching strategy for the laboratory practices of the Materials Science course. Following the Design Thinking methodology, an initial diagnosis was carried out through a questionnaire distributed among students to identify the main weaknesses of the current laboratory model. The results highlighted a perceived lack of participation, excessive passive listening, limited autonomy, and a strong interest in more dynamic and interactive learning experiences. Based on these findings, a collection of educational games and activities was developed for five laboratory practices: polymeric materials, glasses and ceramics, heat treatments of steels, metallography, and mechanical properties. The proposed activities include quizzes, puzzles, memory games, role-playing exercises, problem-solving challenges, and experimental prediction tasks. All of them were designed to promote active participation, collaboration, critical thinking, and the integration of theoretical and practical knowledge while taking advantage of waiting periods commonly present during laboratory sessions. The project constitutes a complete teaching proposal but could not be implemented or experimentally validated within the timeframe of the Final Degree Project. Consequently, no conclusions can be drawn regarding its real impact on academic performance, motivation, or learning outcomes. Nevertheless, the materials have been intentionally designed to be flexible, low-cost, and easily adaptable, allowing instructors to modify, expand, or replace activities according to their educational objectives, teaching style, and the specific needs of each student group. Future work should focus on the implementation and evaluation of the proposal through pilot studies, enabling the collection of quantitative and qualitative evidence regarding its effectiveness. Such validation would allow the refinement of the activities and determine whether gamification can contribute to reducing the gap between students' perceived understanding during laboratory sessions and their actual performance in formal assessments

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