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J.M.C. Mol

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214 records found

Journal article (2026) - A. J. Cornet, A. M. Homborg, L. ‘t Hoen-Velterop, J. M.C. Mol
Developing accelerated exposure tests that accurately predict the in-service performance of structural aircraft coatings remains challenging, largely due to the complexity of simulating real-world environmental conditions without altering key degradation mechanisms. This study evaluated four different coating systems under various accelerated exposure tests and compared their degradation behavior to in-service performance. Coating degradation was characterized using electrochemical impedance spectroscopy, scanning electron microscopy, and attenuated total reflectance Fourier transform infrared spectroscopy. Under in-service conditions, failure was primarily driven by the leaching of corrosion inhibitors, while the polymer matrix degraded predominantly through hydrolysis and thermo-oxidation. In contrast, during outdoor- or cyclic salt spray exposure, inhibitor leaching remained a key contributor to coating degradation although polymer degradation was mainly caused by ultraviolet radiation or hydrolysis. These findings emphasize the challenge of replicating real-world degradation in laboratory settings. Additionally, anodized oxide layers containing polymers within their pores played a critical role in maintaining protection during early coating failure. Chromate-based systems restored barrier properties, likely through chromate adsorption on hydrolyzed products within the oxide pores. In comparison, praseodymium-based systems failed to restore protection, while lithium-based systems sustained protection through an intact polymer. ...
Molybdenum disulfide (MoS 2) has emerged as a promising electrocatalyst for the electrochemical reduction of CO 2, primarily yielding carbon monoxide. However, product selectivity is known to be highly sensitive to structural features such as edge termination and defect density. In this work, we report the formation of higher hydrocarbons (C 2+ products) enabled by the presence of inherent sulfur vacancies in MoS 2 when combined with various ionic liquids as co-catalysts. While MoS 2 has traditionally shown limited hydrocarbon output, our findings demonstrate for the first time that native defect sites, interacting synergistically with the electrolyte environment, can facilitate the production of significant amounts of C 2+ species. These results provide new insights into defect-mediated catalytic pathways and highlight the importance of electrolyte design in tuning product distribution during CO 2 electroreduction. ...
Journal article (2026) - Keer Zhang, Arjan Mol, Yaiza Gonzalez-Garcia
Understanding localized corrosion under atmospheric droplets is critical, yet previous studies have mostly focused on single-droplet systems or general trends, leaving the role of individual droplets within multi-droplet environments yet to be explored. Here, we present a fully automated, image-based, data-driven framework for analyzing corrosion progression under thousands of droplets simultaneously. Using time-resolved optical imaging and pre-trained large vision models for droplet segmentation, we construct per-droplet color features and propose a probability-based representation of corrosion product formation in inner and outer regions of interest. This approach overcomes the limitations of binary classification by capturing the continuous and spatially heterogeneous nature of corrosion product formation. Applied to carbon steel exposed to over 1500 pre-sprayed 1 M NaCl droplets of various sizes, the method reveals that the probability of corrosion product presence strongly depends on droplet size, with larger droplets more likely to exhibit products both under and around the droplet footprint. Moreover, corrosion products in the outer region can appear independently of under-droplet corrosion, suggesting a role for inter-droplet interactions. By transforming raw imaging data into physically meaningful per-droplet metrics, this work offers a scalable platform for investigating localized corrosion kinetics and morphology in complex, real-world droplet populations, opening new opportunities for connecting droplet formation and population behavior to local and overall atmospheric corrosion rates. ...
Journal article (2026) - R. Addai, S. Ramamurthy, D. Zagidulin, Z. Wang, C. Power, J. M.C. Mol, Y. S. Hedberg
De-icing road salts are widely employed for snow and ice mitigation in cold climate regions, with sodium chloride (NaCl) being the most commonly used salt. The extensive application of NaCl has raised significant infrastructure, sustainability, and environmental concerns, and it has led to the emergence of various alternative de-icing salts, including other chloride-based and organic salts and compounds. In this study, the effect of zinc and acetate species on the corrosion behaviour of steels was systematically investigated using a combination of atmospheric corrosion testing, immersion testing, electrochemical measurements, cross-sectional microscopy, Zn K-edge X-ray absorption spectroscopy (XANES), and thermodynamic speciation modelling. The effect of eight chloride and non-chloride salts and their mixtures on the corrosion of structurally important galvanized steel, mild steel, and high-strength steel was studied. The chloride-based salts were found to be more detrimental than the organic salts to the corrosion of mild and high-strength steels, but all the salts were similarly corrosive to galvanized steel. It was found that the presence of both zinc and acetate species significantly enhanced corrosion and the Fe dissolution rate in steels. >40 wt.% of the 20 µm-thick galvanized zinc layer was dissolved after one week of immersion in 0.5 M sodium chloride or sodium acetate. After this one-week immersion, or the 10-week atmospheric field exposure, any remaining zinc was entirely in the form of zinc oxide. Our findings call for further investigation before using organic de-icing salts, alone or in mixtures with NaCl, on galvanized steel. ...

Rethinking volta potential in nowadays and future in-situ kelvin probe studies

Journal article (2026) - Ehsan Rahimi, Patrick Mesquida, Thilo Glatzel, Yaiza Gonzalez Garcia, Arjan Mol
The Volta potential (also known as contact potential) is widely used in Kelvin probe studies of corrosion, energy materials, and biomaterials, but its relation to electrochemical behavior in solution, and its possible interpretation as an electrochemical signal, remains debated and is often inconsistent. Here, we clarify the conditions under which the electrostatic contrast revealed by Kelvin probe measurements can be meaningfully correlated with redox-related behavior, and when such interpretation is not valid. We also argue for terminology that is consistent with physical theory, interfacial chemistry, and recent methodological advances such as alternating current Kelvin probe force microscopy (AC-KPFM) and open-loop electric potential microscopy (OL-EPM). ...
Journal article (2026) - Yiran Li, Lingwei Ma, Zongbao Li, Xin Guo, Jingzhi Yang, Jinke Wang, Arjan Mol, Dawei Zhang
Surface stabilization treatment serves as a primary method to promote stable rust layer formation on weathering steel (WS). However, due to the complex and multicomponent chemical formulations of stabilization treatment agents (STA), the precise control over STA component ratios to achieve the best stabilization treatment effect remains highly challenging. This study combines high-throughput experiment and machine learning method to establish an optimization framework for designing rust layer STA formulation. By employing high-throughput droplet dispensing experiments and wire beam electrode electrochemical testing, a predictive model is constructed using the AdaBoost algorithm. Interpretability analysis is further integrated to guide Bayesian optimization for iterative formulation refinement. After two optimization cycles, the optimal STA formulation (0.70 g/L CuSO4, 0.20 g/L MgSO4, 0.60 g/L Na2HPO4, and 0.20 g/L tannic acid) is identified from over 2.8 million candidate formulations. The optimized STA promotes the generation of stable rust layer on Q420 WS, which effectively reduces rust layer defects, inhibits corrosive medium penetration, and significantly enhances the corrosion resistance of WS. ...
Seagoing vessels operate in harsh environments which make them especially prone to progressive degradation mechanisms such as fatigue and corrosion. Acoustic emission (AE) monitoring is gaining interest from ship operators and inspectors for its potential as an early-warning structural health monitoring technique for these types of damage. A major challenge facing the implementation of AE is dealing with the background noise. This article presents an experimental study of ultrasonic noise levels in representative environments and conditions AE monitoring. The probability of detection (PoD) is proposed as a quantitative metric for the detection of damage in the presence of operational noise. Measurements were carried out in multiple locations on board of a vessel under different operational conditions. Measurements at cruising speed on hull plates inside the engine room suggest that the ultrasonic background noise level exceeded 90 dB under 100 kHz but rapidly reduced in the higher frequencies associated with the failure mode-related AE signals. The PoD was estimated to be 94% for damage signals above 100 kHz. These results suggest that acoustic emission monitoring has the potential to perform reliably under noisy conditions. This perspective is promising to the future of a structural health monitoring system based on AE measurement. ...
Journal article (2025) - A. J. Cornet, A. M. Homborg, L. ’t Hoen-Velterop, J. M.C. Mol
Eliminating hexavalent chromium-based corrosion inhibitors from structural aircraft coatings remains a significant challenge, primarily due to the lack of reliable accelerated test methods. This study evaluates the performance of various structural aircraft coatings under different exposure conditions, i.e. outdoor exposure, cyclic salt spray testing and in-service conditions, supplemented by environmental sensors. Quarterly inspections and scanning electron microscopy were used to evaluate corrosion damage. The findings highlight a lack of correlation between accelerated testing and outdoor exposure testing, likely driven by disparities in salt deposition, UV-radiation, time of wetness and temperature cycling. Additionally, galvanic couples between skin and fasteners remain difficult to protect, with chromate-based systems offering limited inhibition and alternative systems struggling to protect such complex assemblies. However, in lap-joints, alternative coatings outperformed chromate-based counterparts, likely due to their polymer matrices providing improved barrier properties, hence limiting access of electrolyte to the coating-aluminium alloy interface. ...
Journal article (2025) - M. Mopon, J.M.C. Mol, Santiago J. Garcia
Streaking corrosion (SC) of AA7075-T6, characterized by the rapid dissolution of an altered surface layer (ASL) formed through mechanical surface treatments, is investigated. Utilizing in situ high-resolution reflected light microscopy, we reveal that SC initiates preferentially on intermetallic particles (IMP) or pre-existing pits. Optical evidence of galvanic interactions between propagating streaks and connected IMPs is observed. Concurrent in situ open circuit potential (OCP) measurements show a characteristic pattern that correlate with SC initiation, progression, and termination. This work demonstrates the effectiveness of a simple in situ optical-electrochemical setup in tracking dynamic local corrosion processes and directly linking OCP transients to specific corrosion events. ...
Journal article (2025) - Ehsan Rahimi, Thijs Nijdam, Adwait Jahagirdar, Esteban Broitman, Arjan Mol
This research provides detailed insights into the correlation of microstructural and morphological characteristics of a Cr/CrN multilayer coating deposited onto steel and its corrosion behavior, by examining its local surface electronic properties, nanomechanical behavior, and electrochemical activity in a 3.5 % NaCl solution. A key focus of the study is the influence of physicochemical surface evolution on nano-mechanical properties of Cr/CrN coating. This is investigated by correlating electrochemical data from electrochemical impedance spectroscopy (EIS) with findings from X-ray photoelectron spectroscopy (XPS) and nanoindentation analysis. The integrated approach shed light on physicochemical evolution of the coating, and its resistance to corrosion in demanding environments. ...
Book chapter (2025) - P. Ravi Anusuyadevi, Sindhu Pranavi, Roushan Nigam Ramnath Shaw, E. Mádai, Darsi Jaya Prasanna Kumar, P. Gonugunta, P. Taheri, J.M.C. Mol
There is no denying that the world is heading towards an era powered by green energy resources. The need for highly efficient devices for sustainable energy storage and utilization is vital in transitioning towards the full-time realization of renewable energy for our society. In the last four decades, there have been groundbreaking developments in the large-scale commercialization of Li-ion batteries, electric vehicles, and solar power, all made possible by an in-depth understanding of the science of materials. Theoretically, there exists no problem in the production of green hydrogen, as oxides of Ir, Rh, and Pt, and the elements themselves, are excellent catalysts for the electrochemical hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) with fast kinetics. Thus, more work remains to be done in the area of green energy material technology. The problem lies with the critical availability and cost of these materials, which is the underlying motivation for finding alternative energy materials and technologies. This energy transition era presents us with an opportunity to expand our horizons and knowledge in chemical engineering, materials science, and allied fields through two-dimensional (2D) nanomaterials. These materials exhibit intriguing characteristics in contrast to their bulk counterparts, coupled with interchangeable electronic properties depending on the synthesis methodologies employed. The chapter begins by introducing the family of graphene nanosheets and expands into a discussion of advanced 2D families, such as transition metal dichalcogenides (TMDs), MXenes, transition metal oxides (TMOs), and hexagonal boron nitride (h-BN). ...

Explainable molecule representations and their consensus

Journal article (2025) - Can Özkan, Lisa Sahlmann, Tim Würger, Christian Feiler, Sviatlana Lamaka, Mikhail Zheludkevich, Peyman Taheri, Arjan Mol
Despite the remarkable success of machine learning in materials science, challenges persist in gaining mechanistic insights, especially in low-data regimes where dataset sizes limit the precise applicability of machine learning. The prevailing reliance on high-confidence predictions from the models often leaves the underlying decision-making mechanisms opaque, limiting scientific understanding. This study presents an alternative approach that emphasizes understanding the model decision-making process over individual predictions, enabling the extraction of scientifically meaningful insights from small datasets. Focusing on 107 small organic molecules and their corrosion inhibition properties as a case study, we systematically evaluate 29 molecular featurization methods and 9 target representations, generating over 12 thousand model configurations to identify robust feature-target pairings. We reveal common trends by reverse engineering the best-performing models based on featurization methods of physicochemical descriptors, hashed fingerprints, and structural keys, which we integrate with domain knowledge to create a molecular substructure template for candidate molecules. Using this template, we filter a toxicity database to identify non-toxic corrosion inhibitors, aiming to replace the de facto but hazardous corrosion inhibitor hexavalent chromium. The resulting candidate’s efficacy is validated through electrochemical testing, illustrating the feasibility of achieving mechanistic insights from statistical models in data-scarce environments. ...
Review (2025) - E. Rahimi, Mario Palacios-Corella, J.M.C. Mol, Salvador Pané, Josep Puigmartí-Luis
Kelvin probe force microscopy (KPFM) is a highly advanced technique offering notable surface sensitivity and high lateral resolution, ranging from micrometres to the sub-nanometre scale. This scanning probe technique effectively detects local electrical surface potential (ESP), influenced charge distribution, and work function differences, making it essential for studying biological and biochemical processes, from single molecules to complex cellular structures. By enabling nanometre-resolution analysis under simulated conditions, KPFM provides crucial insights into the physicochemical evolution, functionality, and structural organization of biomolecular systems. Recent advancements have significantly expanded KPFM's capabilities, revealing ESP characteristics in diverse biological entities, including single proteins, DNA strands, lipid films, fibrils, and complex neuronal structures. The technique also facilitates the study of biomolecular nanolayers on advanced nanomaterials like gold nanoparticles and carbon nanotubes, enhancing its role in bio-nanotechnology. Such versatility highlights KPFM's transformative potential in elucidating biomolecular interactions at unprecedented resolutions. This review critically analyses recent advancements, addresses ongoing challenges in measuring ESP in biological samples, and highlights emerging strategies to improve resolution and sensitivity. Additionally, KPFM's implications in diagnostics, biosensing, tissue engineering, therapeutics, drug screening, and Alzheimer's research are explored, establishing it as a powerful tool at the intersection of nanotechnology and biomedical innovation. ...
Corrosion is a leading damage mechanisms in the degradation of marine assets. Acoustic emission (AE) monitoring has gained increasing interest as a technique for continuous monitoring of corrosion damage. This study numerically and experimentally investigates the feasibility of wall thickness loss estimation from the AE signals due to localized corrosion. The interaction of the elastic waves emitted due to the evolution of corrosion damage are influenced by the local thickness and material properties of the structure. A steel plate of (500 mm x 500 mm x 10 mm) with a localized wall thickness loss between 0 and 80% in the center of the plate was considered. The numerical investigation was conducted using a higher-order finite element model. Laboratory experiments were performed on a carbon steel specimen instrumented with 7 AE transducers (40 - 250 kHz). Corrosion damage was artificially introduced in the steel plate by progressively milling a pit in the center. At different stages of wall thickness loss, simulated AE sources were generated. The response of the structure was evaluated based on signal characteristics such as amplitude, rise-time, frequency content, and waveform. A correlation between the signal amplitudes and the wall thickness loss was observed in both experimental and numerical results. This perspective is promising for the feasibility of corrosion-induced wall thickness loss estimation based on AE measurements. ...
Journal article (2025) - Bharath Chandran, Reshma S. Babu, P. Gonugunta, Padmaraj Osaimany, R.W.A. Hendrikx, P. Taheri, J.M.C. Mol, N. Satyanarayana, P. Ravi Anusuyadevi, More authors...
The pursuit of scalable and efficient electrode materials is essential for advancing lithium-ion battery (LIB) technologies. Among the anode candidates, spinel-structured ZnMn2O4 (ZMO) is attractive due to its high theoretical capacity (∼1008 mAhg−1), environmental friendliness, and cost-effectiveness. However, large volume expansion during lithium insertion/extraction and poor electrical conductivity limit its long-term performance. Conventional ZMO nanostructure synthesis involves complex, multi-step processes requiring high-temperature calcination, making them time-consuming and unsuitable for large-scale production. To overcome these challenges, we developed a rapid, one-pot microwave-assisted hydrothermal synthesis technique to fabricate a ZnMn2O4/α-MnO2 (ZMO/α-MO) nanocomposite. This method reduces processing time and enables in-situ formation of a mixed morphology. The composite consists of nano-polyhedral ZnMn2O4 integrated with 1D α-MnO2 nanowires, which buffer volume changes and enhance structural stability during cycling. The synergistic architecture improves electron transport, reduces lithium-ion diffusion paths, and provides superior mechanical resilience. Electrochemical results showed that the ZMO/α-MO nanocomposite as an anode material in the Li half-cell delivered a high discharge capacity of 891.6 mAhg−1 at 100 mAg−1 after 100 cycles. The electrode exhibited stable cycling across varying current densities and self-adaptive capacity recovery at different rates. These performance enhancements are attributed to improved reaction kinetics enabled by its porous structure, high surface area, and controlled volume expansion of ZMO nanoparticles composited with α-MnO2 nanowires. This green, scalable, and time-saving synthesis strategy offers promising potential for next-generation high-performance LIBs. ...
Medical devices contribute to the carbon footprint generated by the healthcare sector. The development of implants and biomaterials using recycled waste materials promotes sustainable advances in tissue engineering. Additively manufactured (AM) bone-substituting biomaterials with multifunctional properties, e.g., biodegradability, antibacterial and osteogenic potential, can contribute to sustainable healthcare. Biodegradable biomaterials eliminate secondary surgeries to remove implants, reduce post-surgical complications, and enhance patient recovery, thus decreasing the energy usage and waste associated with medical treatments. Herein, we present porous iron (Fe) scaffolds incorporating 20 vol% waste-derived eggshell particles for bone substitution. The Fe-eggshell scaffolds were fabricated using direct ink writing (DIW) technique and underwent post-AM heat treatment. During sintering, the eggshell's main component – CaCO3, transformed into CaO. Atomic diffusion between α-Fe and CaO phases resulted in the formation of Ca2Fe2O5 phase at the interface. The scaffolds were 70 % porous and displayed a biodegradation rate of 0.11 mm/year. The mechanical properties were comparable to trabecular bone and the scaffolds endured 3 million loading cycles at 0.7σy in r-SBF. The scaffolds showed apatite-forming ability, evidenced by the formation of (carbonaceous) hydroxyapatite, which are conducive to preosteoblast adhesion, proliferation, and differentiation. RT-qPCR analysis confirmed the osteogenic potential of the specimens as evidenced by the upregulated expression of osteopontin and osteocalcin as compared to Ti6Al4V controls. Furthermore, the scaffolds exhibited bactericidal activity (>3.9-log CFU reduction) against methicillin-sensitive and multidrug-resistant strains of Staphylococcus aureus and delayed their biofilm formation. Our research showcases the exceptional multifunctionality of DIW Fe-eggshell composite scaffolds for the sustainable development of orthopedic biomaterials. Statement of significance: We aim to improve the biofunctionalities and sustainability of biodegradable bone substitutes, by developing the extrusion-based 3D printed porous Fe composite scaffolds containing eggshell-derived CaO bioceramics. Our results demonstrated that Fe-eggshell scaffolds exhibited hydroxyapatite-forming ability in simulated body fluid, having mechanical properties in the range of trabecular bone even after 4 weeks biodegradation, supported the proliferation of preosteoblasts and upregulated the expression of osteogenic genes. Moreover, the scaffolds were bactericidal against methicillin-sensitive and multi-drug resistant strains Staphylococcus aureus and delayed their biofilm formation. ...
The increasing concentration of CO2 is a serious concern for the environment. Electrochemical conversion of CO2 into valuable products, including fuels, offers a viable solution and helps close the carbon-neutral cycle. Metal-organic framework (MOF) composites, due to their high porosity, large surface area, and significant chemical tunability, are considered to be a promising class of catalyst materials for the CO2 reduction reaction (CO2RR). This chapter focuses on the fundamentals of CO2RR and mechanism of the reaction followed by discussing the recent advancements in MOF composite electrocatalysts for CO2RR including MOF-supported electrocatalysts, conductive-supported MOF composites, graphene and carbonous MOF composites, MOF-MXenes, MOF-polymers, and polyoxometalate. ...

Enhanced stability through partial dealloying and prolonged exposure

Journal article (2025) - Marlon Mopon, Arjan Mol, Santiago J. Garcia
The stability of inhibiting layers on AA2024-T3 intermetallic particles (IMPs) during re-immersion in saline following an initial immersion in a Ce(III)-containing electrolyte was investigated using in situ reflected light microscopy. Re-immersion behaviour varied due to differences in IMP composition, spatial distribution, and Ce(III) precipitation. IMPs were grouped into four categories based on whether their activity was high or low during both the immersion and re-immersion stages. Majority of the high activity particles during re-immersion had low activity during immersion. Longer immersion times (up to 72 h) and a brief delay in inhibitor supply (30 s) reduced re-immersion activity by increasing Ce(III) coverage. These findings suggest that corrosion protection systems promoting greater Ce(III) precipitation may enhance re-immersion stability. ...
Journal article (2025) - Khatereh Roohi, Mohammad Soleimani, Prasad Gonugunta, Arjan Mol, Poulumi Dey, Peyman Taheri, Nabil Khossossi, Stefano Canossa, Ali Kosari, A. Mohseni Armaki, Majid Ahmadi, Ewout van der Veer, Mahinder Ramdin, Prasaanth Ravi Anusuyadevi
The development of advanced catalysts with innovative nanoarchitectures is critical for addressing energy and environmental challenges such as the electrochemical CO2 reduction reaction (CO2 RR). Herein, the synthesis of an innovative copper–sulfur planar structure, Cu–S–BDC, within a metal–organic framework (MOF) catalyst is presented, which demonstrates 100% selectivity toward formate as the sole carbon product. Structural analysis and surface characterizations reveal that Cu–S–BDC exhibits quasi-2D inorganic building units, with Cu bonded to two S-CH (Formula presented.) groups and one BDC linker, while carboxylate groups adopt a bridging coordination mode. This unique arrangement not only imparts remarkable structural stability but also enhances the electronic properties of the MOF, as evidenced by a narrow bandgap of 1.203 eV that facilitates efficient charge transfer and increased electrochemical current density in CO (Formula presented.) RR. Notably, it offers a Faradaic efficiency of 92% for formate at an overpotential as low as −0.4 V versus the reversible hydrogen electrode (RHE) in an aqueous electrolyte of 1 m KOH, as well as a current density of −25.8 mA cm2 at −0.9 V versus RHE, averaged over 24 h of electrolysis. This study highlights a fresh perspective in the field of MOF electrocatalysts by demonstrating that engineering the metal coordination environment can significantly enhance the electronic properties and consequently improve the electrocatalytic performance of these materials. ...
NiTi alloys, widely used for their shape memory and superelastic properties, face corrosion challenges when fabricated via laser powder bed fusion (LPBF). This study investigates the dual-phase formation in LPBF NiTi and its impact on corrosion resistance. Thermal simulations and microstructural analysis reveal that thermal stress drives martensite formation near melt pool boundaries. Martensitic regions act as anodic sites, leading to localized corrosion. Optimizing LPBF parameters produced single-phase [001]-textured NiTi, eliminating martensite and significantly reducing the corrosion current by almost two orders of magnitude and enhancing superelastic performance simultaneously. These findings highlight texture control as a key strategy to improve corrosion resistance and functionality for advanced applications. ...