Fibrous membranes have attracted considerable interest for their potential in filtering pollutants from air and water. However, their practical application is often restricted by rapid and severe fouling. To overcome this limitation, we have designed photocatalytically active membranes that exploit the synergistic interaction between graphene oxide (GO) and graphitic carbon nitride (g-C₃N₄). The developed composite exhibited exceptional photocatalytic efficiency. This g-C₃N₄@GO material was carefully integrated into an electrospun polyvinylidene fluoride (PVDF) fibrous membrane. The durable chemical bonding between the composite and the PVDF matrix was verified through consistent photocatalytic performance across ten degradation cycles of Rhodamine B (Rh B). Additionally, post-reaction analysis of the fibers showed no signs of cracks or voids, confirming the outstanding chemical stability of the PVDF fibrous structure. This study highlights a promising, eco-friendly, and sustainable approach for pollutant removal, offering new possibilities for further innovations in environmental filtration technologies.

The development of efficient food packaging is essential to protect the product from moisture and
gases and guarantee an adequate stability throughout its entire shelf life[1]. In the last decades,
multiwall polymers have become widely used in food packaging due to their excellent mechanical
and barrier properties. Unfortunately, the recycling of these materials is difficult and costly, leading
to environmental problems[2]. An understanding of the structural and dynamic properties of polymers
is crucial towards the development of new recycling technologies. However, the computational
modeling of these materials poses a great challenge due to the fact that the dynamics span over
several time scales[3]. As a result, a multiscale approach becomes mandatory to gain access to the
slower degrees of freedom. In this regard, coarse grained (CG) models have drawn considerable
attention in recent years[4,5]. CG models neglect the fastest degrees of freedom, flattening the rugged
potential energy surface (PES) and thus, allowing higher time steps. In this work, we adopt a
multiscale protocol to characterize several properties of polyethylene terephthalate (PET), which is
commonly used in the food industry. First, atomistic molecular dynamics (MD) simulations are
performed with a previously developed force field for amorphous PET systems with varying chain
lengths. The structural properties are thoroughly examined as well as the glass transition
temperature (Tg). Then, a CG force field is derived for several mapping schemes based on the
iterative Boltzmann inversion (IBI)[6]. Finally, CG-MD simulations are performed to study the effect
of the CG mapping on the structural properties.

Polymers of Intrinsic Microporosity (PIMs) are a class of polymers with high microporosity, attributed to their rigid ladder structure. PIMs have diverse applications, including catalysis and membrane technology. Although PIM-1, the first polymer of this class, was synthesized 20 years ago via polycondensation, questions about the reaction kinetics and polymer formation remain. [1]

This study integrates reaction kinetic modeling with analytical techniques such as reaction calorimetry, gel-permeation chromatography (GPC), and matrix-assisted Laser Desorption/Ionization (MALDI) mass spectrometry to investigate the underlying reaction mechanism, starting with initial deprotonation followed by polycondensation. The model, parameterized on experimental data, simulates the full molar mass distribution. Additionally, calorimetric measurements allowed for the determination of the heat of polymerization. [2]

As the synthesis of PIM-1 via the low-temperature route in dimethylformamide (DMF) is a multiphase reaction, the particle size of the base potassium carbonate significantly influences the reaction kinetics. However, investigations using scanning electron microscopy and dynamic light scattering, along with the reaction kinetic modeling, showed that deprotonation is not the rate-determining step if the potassium carbonate is finely milled (average particle size <500 nm).

MALDI revealed underreacted species, indicating that ladder polymers are formed via a two-step process. Another important aspect concerns the formation of cyclic species, which were identified only in the later stages of polycondensation (after 30 minutes), with the smallest cyclic species consisting of three repeating units.

This study demonstrates how combining reaction kinetic modeling with powerful analytical techniques enhances understanding of the process and serve as a valuable tool for optimization.

High-throughput screening of polymers is proposed to address the imbalance between the vast number of polymers synthesised for various applications and the much smaller subset that can undergo atomistic computational studies.
While experimental high-throughput studies have advanced rapidly, the computational counterpart remains less efficient. This work aims to develop an automated workflow to study extensive polymer libraries quickly and efficiently.
The workflow employs “Polymer Structure Predictor (PSP)”[1] to generate oligomer structures from their SMILES representations. Force fields are then assigned using a local version of LigParGen[2], which converts these structures into GROMACS[3] input files. The pipeline includes a double annealing process for equilibration and automated sanity checks to ensure simulation reliability.
To enhance analysis, our Python scripts integrate molecular similarity assessments using various fingerprinting methods, enabling the identification of structurally related polymers. Additionally, machine learning models are employed to predict key polymer properties, based on molecular fingerprints.
We have begun testing the workflow with a library of polyolefins, with the broader goal of facilitating property predictions and identifying promising new materials from large polymer datasets.

The crystallization of polymers plays a vital role in determining the mechanical and thermal
properties of materials formed through processes such as extrusion and injection molding. The
resulting microstructure, morphology, and degree of crystallinity are key factors influencing the
final characteristics of semi-crystalline polymer components. This study introduces a thermodynamically consistent multiphase-field model for polymer crystallization, integrating the Nakamura
equation [1] within a multiphase-field framework, along with the heat conduction equation incorporating a latent heat term. This latent heat contribution accounts for both crystallinity effects
and phase evolution. The Helmholtz free energy density of the system is formulated as the sum
of crystallinity and thermal energy contributions, ensuring adherence to thermodynamic principles. Various driving force formulations (e.g., from [2]) were evaluated and compared against
experimental data. Additionally, the model captures material parameter dependencies on local
crystallinity, including density, interfacial energy, thermal conductivity, and specific heat capacity.
The proposed model is implemented within the in-house simulation framework PACE3D (Parallel Algorithms for Crystal Evolution in 3D) and applied to investigate the solidification and microstructure evolution of PA6 under different cooling rates. Simulations were conducted on varying domain sizes to assess the influence of exothermic heat release.
This work underscores the significance of thermodynamic consistency and parameter coupling
in predictive modeling of polymer crystallization and microstructural evolution during solidification.
The findings contribute to material design and optimization for polymer-based applications, such
as additive manufacturing [3].

Proton exchange membrane performance is significantly affected by mesoscale morphology. This work presents a Dissipative Particle Dynamics model for hydrated semi-crystalline polymers, focusing on the heterogeneous structure of Nafion©. Simulating the crystallization of Nafion© 1100 equivalent weight - molecular weight ranging from 10⁵ to 10⁶ Da, with up to 909 polymer units - remains computationally challenging.[1] A coarse-grained approach is employed to reduce system complexity, enabling access to 80 nm length scales and realistically capture polymer entanglement, crystallinity, and hydration.

During investigations, we acknowledged the crucial interactions between charged species, which significantly impact the creation of hydrated pores and the orientation of polymers’ side chains. Consequently, we integrated the electrostatic interactions between protonated water and sulfonate groups.[2] Subsequently, an optimal polymer chain length was determined, and the impact of random side chain distribution on crystallinity was considered.

In this work, the identification of crystalline domains relied on rotationally invariant Steinhardt parameters[3] and entanglement analysis was performed using the Z1+ software.[4] A meticulously developed protocol was implemented to generate highly entangled polymer melts, which exhibit random coil conformations. To guarantee the accurate sampling of configurations, an examination of the end-to-end distance (𝑅𝑒𝑒) distribution was conducted and compared to a Gaussian chain.[5] Moreover, the entanglement molar mass was ascertained and contrasted with the literature values associated with polytetrafluoroethylene polymers. Finally, the degree of crystallinity was estimated and compared to experimental data with encouraging values.

In recent years, multimaterial technology has seen significant development to meet the demand for lightweight structures. Particularly in fields such as automotive manufacturing, aerospace, and medical equipment, lightweight design not only enhances product performance but also reduces environmental impact. However, in practical applications, interfacial adhesion between different materials presents a major challenge. This is especially true for the adhesion between metals and polymers, where improving interfacial strength and stability has become a crucial research topic for advancing multimaterial technologies.
This study systematically investigates the interfacial adhesion mechanisms and the enhancement effects of silane coupling agents (SCA) through a combination of experimental and simulation analyses. In the experimental part, polyurethane (PU), known for its excellent recyclability, was used as the polymer matrix, while aluminum served as the metal substrate. The SCA was applied to improve the adhesion strength between organic and inorganic materials. The interfacial adhesion performance was evaluated through tensile shear tests.
Based on these experiments, we conducted multiscale simulations and mechanism analysis. Finite element analysis (FEA) was employed to simulate stress distribution and mechanical response at the interface, elucidating the underlying mechanisms of interface failure and performance optimization. To further investigate the atomic-scale interactions at the interface, first-principles calculations were performed. In this phase, atomic models of aluminum, PU, and SCA were developed to investigate the electronic structure and bonding interactions at the interface. By integrating multiscale simulations, we systematically revealed the stress transfer and adhesion performance enhancement pathways at the material interface.

Photocurable polymer systems are crucial for advanced material development in diverse fields from coating to biomedical applications. Their rapid curing and easy customization make them ideal for industrial applications as well. However, existing kinetic models oversimplify photopolymerization, using aggregated kinetics that limit accuracy and industrial applicability. Our kinetic models overcome the limitations of existing approaches by incorporating detailed reaction mechanisms and experimental validation [1][2].
This work focuses on poly-ε-caprolactone (PCL) prepolymers with UV-curable acrylate versus thiol-ene chemistries. Acrylate systems undergo rapid chain-growth polymerization, forming irregular, highly crosslinked networks, while thiol-enes enable uniform networks with absence of oxygen inhibition [3].
A systematic reaction kinetic study was performed utilizing photo-differential scanning calorimetry (Photo-DSC), to construct an accurate kinetic model to address these challenges. We investigate the real-time curing behavior of both acrylate and thiol-ene systems by varying parameters such as initiator concentration, UV intensity, and temperature, capturing kinetic data including all reaction stages. The kinetic model was constructed using the in-house developed MATKIN software, which optimized the kinetic parameters for all reaction steps. The kinetic model was fitted to the experimental curing data, providing mechanistic insights that better represent all steps of the photopolymerization. Rheological studies then enable relating the viscoelastic property build-up during photopolymerization to the structure development [4].
The developed models will provide accurate predictions of the kinetics of the photocuring process and the resulting polymer networks, contributing to judiciously formulating the next-generation photocurable polymers for dedicated applications.

Optical sensors are highly sensitive and fast-response systems that operate based on light absorption, scattering, reflection, and refraction, making them suitable for biomedical, environmental, security, and industrial applications. Boranil compounds offer advantages in electronic structures due to the pronounced Lewis acidity of boron, which enables strong electron-accepting characteristics and facilitates unique electronic interactions. Their strong fluorescence, low energy bandgap, and high Stokes shift make them ideal for detection systems [1]. Additionally, boranil derivatives exhibit high quantum efficiency and solid-state emission, making them widely applicable in organic light-emitting diodes (OLEDs), lasers, and photonic technologies. Small organic molecules face certain limitations in solvent-based systems, particularly in terms of solubility and stability, which can lead to performance loss.
This study aims to overcome these challenges by integrating boranil compounds into polymeric systems, enabling the development of high-performance, solvent-independent sensors. Within this scope, BF2 modification was applied to boranil compounds, enabling the substitution of fluorine atoms to introduce formyl functionality [2], [3]. This modification is expected to enhance the photophysical properties of boranil derivatives, thereby improving their optical sensing capabilities. Furthermore, it allows incorporation into an hydrolyzed poly(VFA-co-EGDMA) system, facilitating the synthesis of boranil micro-beads. Thus allowing solvent-independent absorption and emission properties [4]. As a result, the developed boranil-based polymeric systems are expected to provide promising building blocks for advanced applications in light emission, detection, and biosensors. In the future, broader implementation of these systems is anticipated to drive significant innovations in sensor technology.

Heavy metal pollution is a critical environmental and public health issue, necessitating the development of effective adsorbent materials for water purification. Sulfur-based polymers synthesized via inverse vulcanization have emerged as promising candidates for heavy metal adsorption. This study introduces the synthesis of polysulfides bearing β-diketone functional groups through the inverse vulcanization of acetoacetoxyethyl methacrylate and sulfur. The successful copolymerization and integration of the acetoacetate moiety into the polymer chain were verified using NMR, FT-IR, Raman, XPS, XRD, DSC, and TGA analyses. A porous version of the adsorbent was fabricated using a simple template-assisted method with NaCl as a porogen. The porous structure was characterized using X-ray micro-CT and SEM, revealing detailed insights into its internal and surface porosity. The adsorption capabilities of the synthesized polymer were tested in a multielement solution containing various metal ions. The porous adsorbent demonstrated exceptional heavy metal chelation, achieving 100% removal efficiency for Hg²⁺ and 72-96% removal for Cr³⁺, Pb²⁺, Co²⁺, Fe³⁺, Ni²⁺, Ag⁺, and Cu²⁺. The enhanced adsorption capacity is attributed to the synergistic effects of thiol functional groups, polysulfide loops, and the strong binding affinity of the β-diketone moiety and hydroxyl group, combined with the material's well-defined porous structure. Additionally, a monolithic prototype of the porous adsorbent was developed, retaining all the advantages of the particulate form while enabling easy separation from treated water by lifting it as a single unit, thereby eliminating the need for filtration. This study offers a practical and efficient solution for heavy metal removal in water treatment applications.

Smart materials are a class of innovative materials that have the ability to respond dynamically to external stimuli, such as temperature, light, pH or electric fields. Unlike traditional materials, which maintain fixed properties, smart materials can change their physical properties in a controlled and reversible manner. This adaptability makes them incredibly valuable in a wide range of applications. These materials for example include molecular switches in the main chain, side chain and crosslinks of polymer networks. With the use of these molecular switches incorporated into materials, macroscopic properties such as adhesion can be altered with external stimuli. This work presents a design which incorporates a spiropyran (SP) derivative in the side chain of polymers. Current research aims towards the effect of the functionalized spiropyran side chain moieties on coating and adhesive properties before and after switching to the merocyanine (MC) form.

Corrosion is an increasingly serious issue with huge impact from an economic, environmental and social point of view. The two traditional strategies consist in adding inorganic corrosion inhibitors, such as chromate, to the metal alloy and in covering the metal surface with a thermoset coating.1 Although both can provide high performances, they are related respectively to environmental issues and relatively short service life.
In this work, conductive polymers were synthesized and tested as anticorrosion materials. Particularly, PEDOT was synthesized by direct arylation2 and oxidative polymerization.3 The syntheses were conceived to provide hydrophobic functionalization to the polymer and to exploit the synergy of both the barrier effect and the inherent conductive and redox properties to interfere with the electrochemical process of corrosion. The polymers were characterized by NMR, GPC, UV spectrophotometry and spectrofluorimetry. Performance was tested by applying them on the metal surface by drop cast or spin coating.

Silicon-based anodes are considered a promising alternative to graphite used in conventional lithium-ion batteries (LIBs) due to their significantly higher energy density and capacity. During cycling these anodes undergo a 300% volume change which leads to the generation of stress within the anode. Prolonged cycling will lead to the formation of cracks and pulverization of the anode. In this work, we propose to use supramolecular multifunctional polymer binder to control pulverization (Fig. 1), stabilize the solid electrolyte interphase (SEI) layers [4], improve ionic transport and maintain contact with current collectors [1-3].

We aim to use a custom made polymeric binder incorporating dynamic urea, disulphide, ethylene oxide, and fluorinated groups. The thiourea and disulphide will impart self healing property and mitigating volumetric expansion, while the ethylene oxide will improve Li-ion mobility, and the fluorinated group will improve the stability of SEI [4]. Ex-situ and In-situ characterization of anodes using (grazing incidence) small and wide-angle X-ray scattering, SEM and XPS will be carried out to track the structural evolution of electrodes. This will facilitate the comparison between cycled and uncycled electrodes utilizing the supramolecular binder and those employing the conventional PVDF binder. Electrochemical impedance spectroscopy will be used to characterize charge transfer resistance of the anodes and the mechanical properties of the supramolecular polymer will be thoroughly examined using profilometry and adhesion tests. In conclusion, we aim to utilize the novel polymer as a multifunctional polymeric binder to control volume expansion, improve SEI stability and pulverization of Si anodes.

The substitution of selected CC units by isoelectronic and isosteric BN units in polyaromatic compounds has evolved into a powerful approach for accessing novel materials with modified, often intriguing properties and functions.¹ We reported the first poly(p-phenylene iminoborane), which is derived from poly(p-phenylene vinylene) (PPV) by replacement of its vinylene with B=N moieties (i.e., BBNN-PPV).²
Next, we targeted a BN/CC isostere of poly(thiophene vinylene) (PTV), namely, a poly(thiophene iminoborane) (BBNN-PTV),³ as well as mixed copolymers combining both PPV and PTV.⁴ The polymers and a series of monodisperse oligomers showed solid-state fluorescence and pronounced π-conjugation over the B=N units. We recently also accomplished the synthesis of a strictly alternating BN-PPV and corresponding monodisperse oligomers, which showed fluorescence emission and stimuli-responsive properties to water (aggregation induced emission enhancement; AIEE), solvent polarity and viscosity, temperature, as well as mechanical impact.⁵

The replacement of selected C=C units in well-established π-conjugated organic materials by isosteric and isoelectronic heteroatomic units, e.g., B=N,[1] has led to various novel hybrid materials, many of which show intriguing properties and functions. Our group recently presented an unprecedented BN-modified poly(p-phenylene vinylene) (PPV).[2]
We now aimed at introducing valence isoelectronic B=P units into such PPVs. We prepared the first poly(p-phenylene phosphaborene) (BP-PPV) as well as BP-PPV-type oligomers, which exhibit a planar backbone with extended π-conjugation. The introduced B–P bond also serves as a predetermined cleavage point, which could provide the fundament for a full recycling process. So far, we made first achievements towards selective degradation of these compounds.

SABIC has pioneered the development of a novel class of functionalized polyolefins (IRF-PO) produced using patented catalytic in-reactor technology [1]. This study focuses on the application of low crystalline hydroxyl-functionalized propylene-based terpolymers as advanced polymer compatibilizers in bitumen modification. The IRF-PO technology introduces polarity into apolar polymers, facilitating strong interactions between bitumen’s apolar and polar components,
as well as mineral aggregates used in asphalt mixture production. These interactions form
a thermoreversible cross-linked network, enhancing the mechanical integrity, adhesive strength, and processability of polymer-modified bitumen across service and high-application temperatures [2-4].
A key feature of IRF-PO is its ability to stabilize crumb rubber (CR) in bitumen compared to conventional compatibilizers without significantly increasing viscosity, thereby reducing processing costs. The hybrid modified bitumen exhibits excellent rheological properties, stability during storage and transport, and improved morphology, as evidenced by fluorescence microscopy studies (Figure 1). These improvements stem from uniform polar constituent distribution and reduced interfacial energy, resulting in a more cohesive and compatible binder of enhanced functional performance. Furthermore, the IRF-PO enhances rutting resistance and cohesive strength, yielding superior performance in the final asphalt products. The elastic network formed between the compatibilizer, recycled polymer, and bitumen components highlights the high compatibility and efficiency of IRF-PO technology [4].
This research contributes to the development of sustainable and cost-efficient asphalt modification technologies, implemented in collaboration with SABIC B.V., Saudi Aramco,
and Road General Authority of Saudi Arabia aiming to revolutionize the integration of challenging polymer waste streams into eco-friendly infrastructure solutions.

Over the past decade, conducting polymers (CPs) have gained significant attention as electroactive inks for additive manufacturing of (bio)electronic devices, particularly through high-resolution light-based 3D printing methods such as digital light processing (DLP) and two-photon polymerization (2PP) (1). Poly(3,4-ethylenedioxythiophene) (PEDOT), known for its excellent biocompatibility and conductivity, is often paired with non-degradable polystyrene sulfonate (PSS) in the form of PEDOT:PSS dispersions, that also need to be mixed with photocurable polymers to be processed through light-based 3D printing. Thus, developing polymer-based inks with high electronic conductivity for printing disposable devices presents difficulties in degradability and sustainability (2,3). To address these challenges, we developed biodegradable PEDOT: Biopolymer dispersions by oxidative polymerization of EDOT using biopolymers with varying anionic groups: ĸ-carrageenan (CAR, sulfate), Alginate (ALG, carboxylic), and Inulin (INU, hydroxyl). PEDOT:CAR exhibited the highest conductivity (0.1 S/cm). CAR was further modified with methacrylate (MA) groups to yield photopolymerizable PEDOT:CAR-MA inks, enabling direct DLP printing of shape-defined, conductive hydrogels. These 4D-printed hydrogels demonstrated electrical conductivity, swelling/deswelling shape memory, degradability, and cytocompatibility with human induced pluripotent stem cell (iPSC)-neurons, supporting cell viability. The resulting materials show promise as sustainable, disposable sensors for in-vivo pressure sensing for brain and Electrocorticography (ECoG) applications (4).

Research into enhancing battery systems for e-mobility continues to be a priority due to the numerous accidents attributed to battery failures, which can result from factors such as overcharging, mechanical damage, short circuits, or external heat, potentially leading to overheating and in worse case, explosions. While recent investigations have focused on preventive safety measures, such as developing fire-resistant materials, safety devices, and optimizing battery operations,1 this study introduces a precautionary strategy utilizing a thermo-responsive polymer coating that emits a tracer gas (TG) at well-defined temperatures. This polymer matrix includes a thiol component, which is cleaved and released in a gas phase when an overheating incident occurs. Eventually, metal oxide (MOx) sensors will detect it and consequently trigger an alarm about the dangerous state of the batteries (Figure 1a). The coating's sustainability is enhanced by its ability to be reshaped after releasing the gas due to the nature of its network based on dynamic covalent bonds. Moreover, it can be recycled by reintroducing the thiol compound into the polymer matrix. The successful recycling was tested through various analyses, including chemical structure examination, thermogravimetric analysis (TGA), and evaluation of gas release performance, with the restoration of the tracer gas content after recycling cycles being successfully demonstrated (Figure 1b).