In recent years, data-driven techniques have become indispensable for extracting meaningful insights from complex atomic and subatomic simulations of colloidal and interfacial systems. In this work, we employ such techniques to investigate partial molar volumes (PMVs), water-in-oil droplet coalescence, and adsorption energetics.

PMVs provide critical insight into molecular interactions and structural organization in multicomponent systems. However, conventional PMV calculation methods are computationally intensive and procedurally complex. To address this challenge, we developed a novel PMV calculation approach based on linear regression. This method leverages systematic data sampling from standard atomistic trajectories in which system composition remains fixed throughout the simulation. The approach was validated and subsequently applied to an industrially relevant system, enabling direct correlation between atomistic solubility behavior and macroscopic properties.

In addition, data-mining analysis revealed the interplay between solute aggregation and water-in-oil nanodroplet coalescence in a ternary system comprising solute, oil, and water. A nonmonotonic dependence of solute stacking on droplet size was observed, arising from competing aggregation and adsorption effects. To further investigate droplet growth mechanisms, we developed an in-house analysis tool that extracts and quantifies water-molecule dynamics from the high-dimensional space of atomistic simulation trajectories. Our results indicate that droplet growth is dominated by the largest droplet, which acts as the primary nucleation site.

We also developed an efficient strategy to fine-tune pretrained equivariant graph neural networks (eGNNs) for predicting the adsorption energies of aromatic molecules onto solid surfaces. Aromatic systems are of particular interest due to their distinctive electronic properties and their widespread relevance in catalysis and interfacial processes.

Overall, this work demonstrates the effectiveness of data-driven approaches for analyzing complex molecular systems. The methodologies developed here are broadly applicable to a wide range of colloidal and interfacial systems and offer new avenues for understanding atomic-scale interactions and collective behaviors.

Laser-induced graphene and graphene oxide (LIG/LIGO) are synthesized via a scalable, one-step laser fabrication process directly from polymeric substrates. Owing to their high electrical conductivity, porous architecture, and tunable surface chemistry, these materials are well-suited for environmental sensing and selective pollutant removal. Two representative applications are discussed below.

The detection and monitoring of lithium ions are becoming increasingly vital owing to the rising demand for clean energy sources. In the first study, we introduce an in situ fabrication approach for composite electrodes that combines LIG with manganese oxides for ion-selective electrochemical sensing. A novel manganese–oxide electrode is fabricated through the in situ transformation of an MnCl₂ precursor during the LIG laser process, and its performance is compared with LIG electrodes that incorporate pre-synthesized MnO₂ particles. Electrochemical analysis reveals that the LIG/MnOₓ electrodes formed via in situ conversion exhibit superior ion selectivity compared to those containing pre-synthesized MnO₂.

In the second study, we developed a membrane based on LIGO derived from a polyimide substrate via controlled oxidation in the presence of water during laser processing. The resulting LIGO was mixed with dopamine (DA) and polyethyleneimine (PEI), thereby forming a stable LIGO–DA/PEI composite membrane through covalent cross-linking. Membrane performance was evaluated using copper-removal efficiency and water-flux measurements and compared with membranes prepared from commercially available GO to elucidate the influence of GO properties on purification performance.

These two applications provide a promising platform for the future development of LIG and LIGO in the areas of sensing and purification.

The lack of standardised, machine-actionable metadata remains a major barrier to the FAIRification (findability, accessibility, interoperability, and reusability) of data generated in materials, nanomaterials, and chemicals research. This is especially impactful in cases where the substances’ physicochemical characterisation is linked to biological and ecotoxicological outcomes. To address this, a set of comprehensive, machine-actionable and domain-specific metadata templates have been developed and implemented in nanodash and aligned with the FAIR data principles.

We designed and validated structured templates covering six key domains: i. physicochemical characterisation of chemicals, ii. physicochemical characterisation of materials and nanomaterials, iii. in vitro biological assays, iv. in vivo invertebrate biological assays, v. plant assays, and vi. in vivo vertebrate assays. Each template integrates controlled vocabularies, mapped to the I-ADOPT framework ontology, and picklists for materials descriptors, test species, exposure routes, and endpoints, alongside provenance, versioning, and persistent identifier metadata to support data reuse and computational integration.

To evaluate usability and efficiency, we conducted case studies in which researchers annotated and published datasets using both nanodash templates and traditional spreadsheet-based workflows with repository deposition. Results show a consistent reduction in metadata completion and publication time when using nanodash of up to 40%, while improving metadata consistency and machine readability.

The resulting templates comprise nearly 1,000 harmonised descriptors and endpoints and provide a reusable framework for FAIR data publication across experimental materials and chemical sciences. This work supports improved data stewardship, cross-domain integration, and readiness for automated analysis and regulatory reuse.

This work has received funding from the from the European Union’s Horizon Europe research and innovation programme under grant agreement 101178074 (AlChemiSSts).

The application of nanotechnology is widely spread across different areas such as health, agriculture, food packaging, cosmetics and even environmental management. One example is the encapsulation of active ingredients and delivery systems for agricultural products. Micro- and nano-encapsulation technologies offer a promising strategy for improving pest-management products by encapsulating active principles (compounds) within protective polymeric shells. This approach can enhance stability, allow controlled and targeted release, reduce off-target exposure, and minimize the total amount of active ingredient needed in the field. In the PHEROVID project, funded by the Spanish Ministry of Science and Innovation, we are developing an alternative solution for pest control in vineyards that combines safety, sustainability, and biodegradability strategies. This involves producing non-conventional agrochemicals for pest control and encapsulating pheromones in biodegradable polymeric shells. Specifically, a microencapsulated pheromone with controlled release and adequate persistence was developed, ensuring its effectiveness in the field, while maintaining a biodegradability profile that prevents residue accumulation in the environment. The biodegradability assessment is performed in three different stages, starting with a screening methodology based on the MT2, followed by the standardised guideline OECD 301F and a final validation of the selected encapsulations in soil following the standardised guideline ISO 17556:2019. The biodegradability assessment alongside performance results of their persistence during the use phase and the efficacy in the field will allow the final material selection.

Emerging pollutants are of great concern due to the associated risks to human and environmental health. Bisphenol A (BPA) and perfluorooctane sulfonate (PFOS) are some of the most commonly found endocrine disruptors due to their wide use in human activities; therefore, their monitoring is crucial. Data about these pollutants in water matrices is available; however, other exposure routes have not been considered. In this study,an indirect evaluation of the transport of these pollutants by daily consumption products was performed using molecularly imprinted polymers (MIPs). This research explores PFOS transport to water for the first time through cuisine instruments; also, BPA transport in bottled water after shelf time was confirmed. Six MIPs (4 of PFOS and 2 of BPA) and four NIPs were synthesized, and analytical method validation was performed, achieving linearity for each template (0.99) in the working range (BPA: 12.5 μg L-1 to 1000 μg L-1; PFOS: 2.5 μg L-1 to 1000 μg L-1). Precision was determined considering three concentrations (low, middle, and high). Reproducibility values were obtained (11.03 % to 18.4 % for BPA and 11.0 % to 13.0 % for PFOS), along with replicability values (8.7 % to 11.7 % for BPA and 10.5 % to 13.0 % for PFOS). MIPs showed high retention percentages (BPA: 99 % and PFOS: 90 %), and their template selectivity was confirmed with each impression factor (higher than one). Concentrations of BPA were found in all the bottled water samples (28.33 – 882.14 µg/L); likewise, PFOS was found in Teflon pans (27.80 – 116.32 µg/L) and in stainless steel pans (2.2 – 18.78 µg/L). These results evidence high exposure risks, mainly due to the lack of regulations during manufacturing processes in low- and middle-income countries like Mexico. The development of nanomaterials based on MIPs could represent a strategy for water remediation and exposure prevention.

Methylene blue (MB), the most widely used colorant in the textile industry, pollutes water bodies, rendering them unusable, and produces a global environmental challenge due to its high toxicity and harmful effects. In this study, lignin-based metal organic frameworks (lignin–MOFs) are prepared from Organosolv lignin and Soda lignin, respectively, to develop a highly efficient, cost-effective, and environmentally friendly adsorbent for the removal of MB from aqueous solutions. The introduction of a synthesis method based on a room temperature linker salt approach, with lignin acting as a bio ligand, will facilitate the formation of porous structures: high surface area in MOFs, combined with the rich functional groups of lignin, will result in an efficient adsorption process. The resulting material was characterized using Scanning Electron Microscopy (SEM), Fourier-Transform Infrared spectroscopy (FTIR), X-ray diffraction (XRD), Thermogravimetric Analysis (TGA), and nitrogen adsorption–desorption analysis (BET) to confirm its structure, morphology, and porosity. Batch adsorption experiments were conducted to evaluate the adsorption efficiency of the prepared lignin–MOFs in comparison with conventional MIL53(Al). To understand the adsorption mechanisms, adsorption kinetics and isotherms were modelled using the pseudo-second-order and the Langmuir models, respectively. The synthesized lignin-derived MOFs exhibited a nano-scale particle-like morphology: a porous, thermally stable crystalline structure with a high specific surface area was observed, confirming their suitability as a non-toxic adsorbent compared to conventional synthetic organic ligand-derived MOFs. Adsorption experiments showed that the prepared lignin material effectively removed MB. This research successfully demonstrates the potential of using the eco-friendly, low-cost precursor lignin to fabricate highly efficient biobased MOFs for water purification.

Nanomaterials challenge conventional safety assessment due to their dynamic physico-chemical properties and nano-specific behaviours that are not adequately captured by standard chemical testing strategies and assessments.

To address these challenges, a broad set of methodologies, tools, databases, and tool repositories supporting the safety assessment of nanomaterials were compiled and analysed, with a focus on environmental and human health dimensions. Hazard assessment methodologies were classified into in silico, in vitro, and in vivo methods and further distinguished between human and environmental endpoints, including freshwater, seawater, and soil systems. Particular attention was given to nano-specific challenges affecting hazard testing, such as particle agglomeration and sedimentation leading to reduced effective exposure concentrations.

In parallel, digital tools were classified according to their support for hazard, exposure, fate, or risk assessment and organised into Tiers 1 to 3, ranging from simpler screening approaches to more complex assessments. Tool accessibility was also evaluated in terms of readiness level, associated cost, and maintenance status, providing practical insights into their operational usability. On top of that, relevant nanomaterials databases providing physicochemical characterisation and hazard data were systematically mapped and existing tool repositories were identified to facilitate user navigation and access to established decision-support resources.

This consolidated information strengthens the operationalisation of the Safe and Sustainable by Design (SSbD) framework developed by the European Commission Joint Research Centre, which integrates safety and sustainability considerations from the earliest stages of material development. By improving access to relevant methods, tools, and data, and by clarifying their scope, tier applicability, and known limitations, the approach supports more informed and transparent evaluations at early stages of material development, where data availability is limited and design decisions are most impactful. The analysis also identifies key methodological gaps and provides recommendations to improve and expand the current assessment landscape.

Zinc oxide (ZnO) is a versatile photocatalyst with promising applications in environmental remediation¹. Its performance is strongly influenced by morphology, crystallinity, and the nature of exposed crystal facets. In this study, we investigated the role of different complexing agents in shaping ZnO nanostructures during hydrothermal synthesis. Among the ligands tested—urea, HMTA, sucrose, and spermidine—only spermidine, a bio-inspired triamine², promoted the formation of highly anisotropic nanowires with dominant polar {0001} facets. This coordination-driven anisotropic growth is attributed to the ability of spermidine's amine groups to bind Zn²⁺ ions and adsorb selectively on lateral facets, thereby suppressing radial expansion and promoting axial elongation³. The resulting structures exhibited markedly improved photocatalytic performance for methylene blue degradation under UV irradiation (k = 0.0739 min⁻¹), comparable to commercial ZnO nanorods. These results confirm that morphology-driven strategies can offer a scalable alternative to doping or hybridization for enhancing photocatalytic efficiency. They also highlight the potential of underexplored ligands like spermidine as sustainable agents for green nanomaterial synthesis. Altogether, this work provides new insights into the control of anisotropic oxide growth via ligand coordination, with broader implications for the design of functional materials in photocatalysis and beyond.

(1) Rasheed, H. M.; Aroosh, K.; Meng, D.; Ruan, X.; Akhter, M.; Cui, X. A Review on Modified ZnO to Address Environmental Challenges through Photocatalysis: Photodegradation of Organic Pollutants. Materials Today Energy 2025, 48, 101774. https://doi.org/10.1016/j.mtener.2024.101774.

(2) Della Rosa, G.; Di Corato, R.; Carpi, S.; Polini, B.; Taurino, A.; Tedeschi, L.; Nieri, P.; Rinaldi, R.; Aloisi, A. Tailoring of Silica-Based Nanoporous Pod by Spermidine Multi-Activity. Sci Rep 2020, 10 (1), 21142. https://doi.org/10.1038/s41598-020-77957-4.

(3) Parize, R.; Garnier, J.; Chaix-Pluchery, O.; Verrier, C.; Appert, E.; Consonni, V. Effects of Hexamethylenetetramine on the Nucleation and Radial Growth of ZnO Nanowires by Chemical Bath Deposition. J. Phys. Chem. C 2016, 120 (9), 5242–5250. https://doi.org/10.1021/acs.jpcc.6b00479.

The implementation of Safe and Sustainable by Design (SSbD) strategies for materials and products is essential to achieve the Zero-Pollution Ambition stated in the EU Green Deal. Simple, cost effective and reliable methods are needed for pragmatic and flexible safe and sustainable evaluations at early stage of innovation process of a chemical/material, especially for nanoforms and nano-enabled products, where validated guidelines for the assessment and management of safety and sustainability of these substances are still lacking. The SAbyNA Platform has been built up by making use of existing resources (such as previous EU projects) that are guiding the safety and sustainability of nanoforms and nano-enabled products at the design stage of the product development. In addition, the project collected the needs of stakeholder profiles (i.e., industry, consultants, RTOs, regulatory bodies) on how to implement SSbD through a continuous stakeholder engagement. The ability of this tool supports the design of safer and/or more sustainable nano-enabled products is demonstrated through the implementation of the Platform in a real case study: nano-enabled 3D-printed vacuum cleaner component with antistatic properties, made with polycarbonate and single walled carbon nanotubes. The Platform consists of four informative modules intended to provide information to the user on the methods, models and tools suggested for exposure and hazard assessment and on Safe-by-Design interventions, and two assessments modules to conduct a screening life cycle and cost assessment, and a safety assessment of nanoforms and nano-enabled products. Once screening data were added in the Platform, Safe-by-Design recommendations for the investigated additive manufacturing case study were provided, such as reduce the irritating effects. Hazard, exposure, costs, sustainability and functionality data of the assessed case study were added in the Platform to define whether (or not) the implemented Safe-by-Design intervention was able to increase the safety of this nano-enabled product.

A gradient high-performance liquid chromatography (HPLC) method with diode array detection (DAD) was developed and fully validated in accordance with ICH guidelines, for the determination of 20-hydroxyecdysone. This bioactive compound is a highly polar phytoecdysteroid with potential health activity, and its reliable quantification in complex formulations represents a significant analytical challenge, particularly in the presence of lipid-based excipients commonly used in nanomaterial research. The developed approach can be considered universal for compounds of similar polarity, including hydrophobic derivatives and structurally related analogues, as well as hydrophilic substances.

Chromatographic separation was achieved on a reversed-phase C-18 column using a binary mobile phase system composed of phase A: 0.1% (v/v) phosphoric acid in water, and phase B: acetonitrile. A gradient elution program ensured adequate retention, peak symmetry, and reproducible separation of the hydrophobic analyte within a single chromatographic run. Under the optimized conditions, 20-hydroxyecdysone exhibited stable retention and eluted at approximately 12.4 minutes.

DAD detection was performed at 245 nm, providing high sensitivity and selectivity for quantitative analysis. The method demonstrated excellent linearity, precision, accuracy, robustness, and repeatability across the validated concentration range. Importantly, no interference from excipients or formulation components was observed, confirming the method's selectivity in complex matrices.

The developed HPLC–DAD method is particularly relevant to nanomaterials research in the fields of medicine and pharmaceutical sciences. It is well-suited for the analysis of 20-hydroxyecdysone and other bioactive compounds incorporated into advanced lipid-based delivery systems. Due to its validated performance and matrix tolerance, the method serves as a reliable analytical tool for characterizing and quality controlling nanocarrier-based formulations that contain lipophilic active substances.