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1. Machine learning based assessment of the toxicity of polymeric materials to green algae as an approach to design non-toxic polymeric coatings to deter marine biofouling

   https://doi.org/10.1016/j.rechem.2025.103005  

   Shirvanihosseini, Seyedehelham; Rodríguez-Díaz, Joan Manuel; Casanola-Martin, Gerardo M; Rasulev, Bakhtiyor (February 2026, Results in Chemistry)

   Polymeric coatings are extremely important and widely applied materials. However, the widespread usage of polymeric coatings has increased the likelihood of ecosystem pollution, especially in aquatic environments, posing toxicity risks for microorganisms. Using in silico approaches is a cost- and time-efficient way to assess properties of materials and to reduce potential environmental impact. In this work, a dataset of polymeric materials is collected that includes information on the toxicity of green algae towards different polymeric materials and their particles. A machine learning-based cheminformatics technique known as Quantitative Structure–Activity Relationship (QSAR) was applied to establish a correlation between structure of polymeric particles and toxicity. In result, a predictive model was developed to predict the green algae growth inhibition (EC50). A set of linear and non-linear machine learning (ML) methods was applied to build the structure-toxicity relationship model. Special mixture-based descriptors were generated to apply in QSAR modeling to describe complex polymeric materials and identify the high-relevance features/descriptors responsible for growth inhibition. The best models were selected based on their performance on training (R2train, Q2, RMSE) and validation sets (R2test, y-scrambling). A six-variable model was selected as the best one with R2train = 0.91 and R2test = 0.82, for training and test sets, respectively. In addition, the developed QSAR model identified several influential descriptors, such as hydrogen bond donor fragments, spatial arrangement, and hydrophilicity of the polymeric materials investigated that were responsible for the toxicity. 

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2. Non-Equilibrium Block Copolymer Self-Assembly Based Porous Membrane Formation Processes Employing Multicomponent Systems

   https://doi.org/10.3390/polym15092020  

   Tsaur, Lieihn; Wiesner, Ulrich B. (May 2023, Polymers)

   Porous polymer-derived membranes are useful for applications ranging from filtration and separation technologies to energy storage and conversion. Combining block copolymer (BCP) self-assembly with the industrially scalable, non-equilibrium phase inversion technique (SNIPS) yields membranes comprising periodically ordered top surface structures supported by asymmetric, hierarchical substructures that together overcome performance tradeoffs typically faced by materials derived from equilibrium approaches. This review first reports on recent advances in understanding the top surface structural evolution of a model SNIPS-derived system during standard membrane formation. Subsequently, the application of SNIPS to multicomponent systems is described, enabling pore size modulation, chemical modification, and transformation to non-polymeric materials classes without compromising the structural features that define SNIPS membranes. Perspectives on future directions of both single-component and multicomponent membrane materials are provided. This points to a rich and fertile ground for the study of fundamental as well as applied problems using non-equilibrium-derived asymmetric porous materials with tunable chemistry, composition, and structure. 

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3. Assembly of a 3D Cobalt(II) Supramolecular Framework and Its Applications in Hydrofunctionalization of Ketones and Aldehydes

   https://doi.org/10.3390/chemistry4020029  

   Zhang, Guoqi; Wang, Alex; Zeng, Haisu; Zheng, Shengping; Neary, Michelle C. (June 2022, Chemistry)

   A ditopic nitrogen ligand (E)-N′-(pyridin-4-ylmethylene)isonicotinohydrazide (L) containing both divergent pyridyl coordination sites and a hydrogen-bonding hydrazide–hydrazone moiety was synthesized. The Co(NCS)2-mediated self-assembly of L has resulted in the synthesis of a novel 3-dimensional (3D) supramolecular framework (1) that features both coordination and hydrogen bonding interactions. X-ray structural analysis reveals the formation and coordination mode of 1 in the solid state. The rational utilization of coordination bonds and hydrogen bonding interactions is confirmed and responsible for constructing the 3D materials. Catalytic studies using 1 in the presence of an activator are performed for the hydroboration and hydrosilylation reactions of ketones and aldehydes, and the results are compared with previously reported cobalt-based polymeric catalysts. 

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4. Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases

   https://doi.org/10.1021/acs.jctc.3c00594  

   Wang, Busheng; Hilleke, Katerina P; Hajinazar, Samad; Frapper, Gilles; Zurek, Eva (November 2023, Journal of Chemical Theory and Computation)

   Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to determine a structure’s fitness, are not suitable for predicting the vast number of potentially synthesizable phases that represent a local minimum corresponding to a state in thermodynamic equilibrium. Here, we present a new approach for the prediction of metastable phases with specific structural features and interface this method with the XTALOPT evolutionary algorithm. Our method relies on structural features that include the local crystalline order (e.g, the coordination number or chemical environment), and symmetry (e.g, Bravais lattice and space group) to filter the breeding pool of an evolutionary crystal structure search. The effectiveness of this approach is benchmarked on three known metastable systems: XeN8, with a two-dimensional polymeric nitrogen sublattice, brookite TiO2, and a high pressure BaH4 phase, which was recently characterized. Additionally, a newly predicted metastable melaminate salt, P1̅ WC3N6, was found to possess an energy that is lower than that of two phases proposed in a recent computational study. The method presented here could help in identifying the structures of compounds that have already been synthesized, and in developing new synthesis targets with desired properties. 

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5. Recent Advances in Centrifugal Spinning and Their Applications in Tissue Engineering

   https://doi.org/10.3390/polym15051253  

   Marjuban, Shaik Merkatur; Rahman, Musfira; Duza, Syeda Sharmin; Ahmed, Mohammad Boshir; Patel, Dinesh K.; Rahman, Md Saifur; Lozano, Karen (March 2023, Polymers)

   Over the last decade, researchers have investigated the potential of nano and microfiber scaffolds to promote wound healing, tissue regeneration, and skin protection. The centrifugal spinning technique is favored over others due to its relatively straightforward mechanism for producing large quantities of fiber. Many polymeric materials have yet to be investigated in search of those with multifunctional properties that would make them attractive in tissue applications. This literature presents the fundamental process of fiber generation, and the effects of fabrication parameters (machine, solution) on the morphologies such as fiber diameter, distribution, alignment, porous features, and mechanical properties. Additionally, a brief discussion is presented on the underlying physics of beaded morphology and continuous fiber formation. Consequently, the study provides an overview of the current advancements in centrifugally spun polymeric fiber-based materials and their morphological features, performance, and characteristics for tissue engineering applications. 

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