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Keywords = functional polysiloxanes

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14 pages, 1206 KB  
Systematic Review
Silicone vs. Silicon/Silica in Intraoral Healing: A Systematic Review
by David Parker, Aditi Bopardikar and Georgios E. Romanos
Materials 2026, 19(7), 1425; https://doi.org/10.3390/ma19071425 - 2 Apr 2026
Viewed by 212
Abstract
In the oral environment, silicone (polysiloxane) supports healing by creating low-permeability interfaces that limit microleakage, whereas silicon/silica systems support healing via hydroxyapatite nucleation. We synthesized human evidence on intraoral healing associated with silicone and silicon/silica-based materials and assessed translational differences between preclinical models [...] Read more.
In the oral environment, silicone (polysiloxane) supports healing by creating low-permeability interfaces that limit microleakage, whereas silicon/silica systems support healing via hydroxyapatite nucleation. We synthesized human evidence on intraoral healing associated with silicone and silicon/silica-based materials and assessed translational differences between preclinical models and clinical settings. A systematic review (1990-September 2025) identified 14 clinical studies of bioactive glass (BAG) that met the inclusion criteria. Periodontal outcomes included probing depth (PD), clinical attachment level (CAL), and radiographic fill; endodontic outcomes included the periapical index (PAI). Human BAG studies showed periodontal benefits versus controls in intrabony defects, with reduced PD, improved CAL, and greater radiographic fill. For endodontic healing, a multicenter randomized clinical trial reported improved PAI at 12 months in both the zinc-oxide-eugenol and silicone-sealer groups without a significant between-group difference. The literature supports a functional split: silicone primarily provides sealing and permissive healing, whereas silicon/silica-based materials support signaling, interfacial bonding, and regenerative healing. Clinically, BAG appears most relevant for contained periodontal intrabony defects, whereas silicone sealers should be viewed primarily as stable sealing adjuncts to well-executed root canal therapy. Full article
(This article belongs to the Section Biomaterials)
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18 pages, 6751 KB  
Article
Design of Hydrophobic Hybrid Ceramic Coatings Based on Silica Modified with Polydimethylsiloxane (SiO2/DMS) for Sustainable Oil Removal
by María del Rosario León-Reyes, Juan Manuel Mendoza-Miranda, María J. Puy-Alquiza, José Francisco Villegas-Alcaraz, Jesús E. Rodríguez-Dahmlow, Marcelino Carrera-Rodríguez and Carmen Salazar-Hernández
Processes 2026, 14(6), 896; https://doi.org/10.3390/pr14060896 - 11 Mar 2026
Viewed by 350
Abstract
Oily substances (oils, greases, lubricants, etc.) are among the most persistent pollutants for water. They mix with water to form emulsions that contaminate large volumes. Therefore, this project evaluated the use of porous systems (polyurethane foam) modified with polydimethylsiloxane-modified silica (SiO2/DMS) [...] Read more.
Oily substances (oils, greases, lubricants, etc.) are among the most persistent pollutants for water. They mix with water to form emulsions that contaminate large volumes. Therefore, this project evaluated the use of porous systems (polyurethane foam) modified with polydimethylsiloxane-modified silica (SiO2/DMS) hybrid ceramics as filtration membranes at the laboratory scale for vegetable oil. The polyurethane foam was modified using sol solutions with various SiO2/PDMS ratios obtained via the sol–gel method. Tetraethyl-orthosilicate (TEOS) was used as the silica precursor. Three different polydimethylsiloxane chains were employed as the organic fragment: polydimethylsiloxane hydroxyl terminated (DMS-CH3), aminopropyl-terminated polydimethylsiloxane (DMS-N), and copolymer polydiphenylsiloxane-polydimethylsiloxane hydroxyl terminated (PDS). The siloxane chain was added at a concentration of 20–40% w/w. The modification of the porous system was determined using different characterization techniques, including infrared spectroscopy, which was used to observe the main functional groups. Optical microscopy and SEM were used to identify the hybrid ceramic deposited into the pore structure of the polyurethane sponge. Contact angle measurements revealed the hydrophobic character of the modified material. The removal capacity was evaluated by using vegetable oil as a representative oily contaminant, with values ranging from 43.42 to 96.78 g of oil per gram of adsorbent. In the case of gasoline, removal capacities between 27 and 54 g were observed. This study demonstrated the influence of hydrophobicity on vegetable oil removal, confirming that higher hydrophobicity leads to greater adsorption capacity. Nevertheless, the use of a viscous contaminant introduced challenges in the extraction process from the PS/SiO2-DMS system. Despite this limitation, the material maintained adequate removal performance for up to five reuse cycles. On the other hand, the removal capacity depends on the amount of polysiloxane chain in the ceramic, as well as the functional group, exhibiting the following behavior: DMS-N < DMS-CH3 < PDS. This study demonstrates that hydrophobicity is a key property for enhancing the removal capacity of oily substances. Moreover, the control of intermolecular interactions further strengthens this effect, as evidenced in the PS/SiO2–PDS system. Full article
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18 pages, 5019 KB  
Article
A High-Solid-Content and Low-Surface-Treatment Epoxy-Polysiloxane Ceramic Metal Coating for Metal Anti-Corrosion in Harsh Environments
by Xiufen Liao, Liang Fan, Qiumei Jiang, Maomi Zhao, Songqiang Huang, Junxiang Lai, Congtao Sun and Baorong Hou
Metals 2026, 16(1), 123; https://doi.org/10.3390/met16010123 - 21 Jan 2026
Viewed by 492
Abstract
Conventional anticorrosive coatings suffer from limitations of low solid content and rigorous surface pretreatment, posing environmental and cost challenges in field applications. In this study, a novel high-solid-content (>95%) epoxy-polysiloxane (Ep-PSA) ceramic metal coating was prepared that enables low-surface-treatment application. The originality lies [...] Read more.
Conventional anticorrosive coatings suffer from limitations of low solid content and rigorous surface pretreatment, posing environmental and cost challenges in field applications. In this study, a novel high-solid-content (>95%) epoxy-polysiloxane (Ep-PSA) ceramic metal coating was prepared that enables low-surface-treatment application. The originality lies in the synergistic combination of nano-sized ceramic powders, high-strength metallic powders, polysiloxane resin (PSA), and solvent-free epoxy resin (Ep), which polymerize through an organic–inorganic interpenetrating network to form a dense shielding layer. The as-prepared Ep-PSA coating system chemically bonds with indigenous metal substrate via Zn3(PO4)2 and resin functionalities during curing, forming a conversion layer that reduces surface preparation requirements. Differentiating from existing high-solid coatings, this approach achieves superior long-term barrier properties, evidenced by |Z|0.01Hz value of 9.64 × 108 Ω·cm2, after 6000 h salt spray exposure—four orders of magnitude higher than commercial 60% epoxy zinc-rich coatings (2.26 × 104 Ω·cm2, 3000 h salt spray exposure). The coating exhibits excellent adhesion (14.28 MPa) to standard sandblasted steel plates. This environmentally friendly, durable, and easily applicable composite coating demonstrates significant field application value for large-scale energy infrastructure. Full article
(This article belongs to the Special Issue Surface Treatments and Coating of Metallic Materials (2nd Edition))
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6 pages, 386 KB  
Proceeding Paper
Soft Conductive Silicone Composites Based on Carbon Nanotubes Modified with Ferrocenyl-Containing Polysiloxanes
by Ekaterina A. Golovenko and Regina M. Islamova
Mater. Proc. 2025, 26(1), 8; https://doi.org/10.3390/materproc2025026008 - 20 Jan 2026
Viewed by 294
Abstract
Introduction of ferrocenyl-containing polysiloxanes onto the carbon nanotubes has paved the way to prospective electrochemical (bio)sensors, energy storage devices, optoelectronic devices, ion-separation systems, etc. In the study we compare covalent and non-covalent approaches of multi-walled carbon nanotubes functionalization by ferrocenyl-containing polysiloxanes, which were [...] Read more.
Introduction of ferrocenyl-containing polysiloxanes onto the carbon nanotubes has paved the way to prospective electrochemical (bio)sensors, energy storage devices, optoelectronic devices, ion-separation systems, etc. In the study we compare covalent and non-covalent approaches of multi-walled carbon nanotubes functionalization by ferrocenyl-containing polysiloxanes, which were investigated by Raman and X-Ray photoelectron spectroscopy (XPS). The soft silicone composites based on the multi-walled carbon nanotubes (MWCNTs) modified via the two approaches were obtained and analyzed. Full article
(This article belongs to the Proceedings of The 4th International Online Conference on Materials)
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24 pages, 6834 KB  
Article
Flame-Retardant and Hydrophobic Cotton via Alkoxysilyl-Functionalized Polysiloxanes, Cyclosiloxanes, and POSS with Surface Thiol-Ene Dithiophosphate Grafting
by Marcin Przybylak, Anna Szymańska, Weronika Gieparda, Mariusz Szołyga, Agnieszka Dutkiewicz and Hieronim Maciejewski
Materials 2026, 19(2), 265; https://doi.org/10.3390/ma19020265 - 8 Jan 2026
Cited by 1 | Viewed by 575
Abstract
In this work, a multifunctional surface engineering strategy was developed to impart both flame-retardant and hydrophobic properties to cotton fabrics. In the first stage, cellulose fibers were modified with poly(methylvinyl)siloxane containing trimethoxysilyl groups, 2,4,6,8-tetramethyl-divinyl-bis(trimethoxysilylpropyltioethyl)cyclotetrasiloxane, or tetrakis(vinyldimethylsiloxy)tetrakis(trimethoxysilylpropyltioethyl)octasilsesquioxane (POSS). All modifiers contained alkoxysilyl groups capable [...] Read more.
In this work, a multifunctional surface engineering strategy was developed to impart both flame-retardant and hydrophobic properties to cotton fabrics. In the first stage, cellulose fibers were modified with poly(methylvinyl)siloxane containing trimethoxysilyl groups, 2,4,6,8-tetramethyl-divinyl-bis(trimethoxysilylpropyltioethyl)cyclotetrasiloxane, or tetrakis(vinyldimethylsiloxy)tetrakis(trimethoxysilylpropyltioethyl)octasilsesquioxane (POSS). All modifiers contained alkoxysilyl groups capable of forming covalent bonds with cellulose hydroxyl groups. The modification was performed using a dip-coating process followed by thermal curing. This procedure enabled the formation of Si-O-C linkages and the generation of a reactive organosilicon layer on the cotton surface. In the second step, O,O′-diethyl dithiophosphate was grafted directly onto the vinyl-functionalized fabrics via a thiol-ene click reaction. This process resulted in the formation of a phosphorus- and sulfur-containing protective layer anchored within the siloxane-based network. The obtained hybrid coatings were characterized using Fourier-transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), and SEM-EDS. These analyses confirmed the presence and uniform distribution of the modifiers on the fiber surface. Microscale combustion calorimetry demonstrated a substantial reduction in the heat release rate. Thermogravimetric analysis (TG/DTG) revealed increased char formation and altered thermal degradation pathways. The limiting oxygen index (LOI) increased for all modified fabrics, confirming enhanced flame resistance. Water contact angle measurements showed values above 130°, indicating effective hydrophobicity. As a result, multifunctional textile surfaces were obtained. In addition, the modified fabrics exhibited partial durability toward laundering and retained measurable flame-retardant and hydrophobic performance after repeated washing cycles. Full article
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11 pages, 1449 KB  
Article
Study of Reaction Parameters for the Precise Synthesis of Low-Molecular-Weight Oligosiloxanes
by Satoru Saotome, Jiaorong Kuang, Yujia Liu, Takayuki Iijima and Masafumi Unno
Materials 2025, 18(24), 5677; https://doi.org/10.3390/ma18245677 - 17 Dec 2025
Viewed by 532
Abstract
This study investigates the influence of various parameters on the synthesis of oligosiloxanes with degrees of polymerization below 15. The work provides insights into methods for synthesizing oligosiloxanes with precisely controlled molecular weight and degrees of polymerization. Low-molecular-weight polysiloxanes with well-defined molecular characteristics [...] Read more.
This study investigates the influence of various parameters on the synthesis of oligosiloxanes with degrees of polymerization below 15. The work provides insights into methods for synthesizing oligosiloxanes with precisely controlled molecular weight and degrees of polymerization. Low-molecular-weight polysiloxanes with well-defined molecular characteristics have attracted attention due to their versatile functional properties and potential applications. Although some studies have explored the control of polysiloxane molecular weights, precise regulation of oligosiloxane molecular weight has been rarely investigated. This study aims to establish optimized reaction conditions for the synthesis of oligosiloxanes with precisely controlled molecular weights. The results reveal that the molecular weight of oligosiloxanes can be effectively tuned by adjusting the molar ratio between the promoter and initiator, the initiator and cyclotrisiloxane (D3), as well as by varying the lithium type and solvent composition in the ring-opening polymerization of D3. These findings provide valuable guidance for tailoring oligosiloxane properties and expanding their potential applications in advanced materials. Full article
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14 pages, 5870 KB  
Article
Recyclable Palladium-Polysiloxane Catalyst with Ultra-Low Metal Leaching for Drug Synthesis
by Ekaterina A. Golovenko, Polina P. Petrova, Dmitrii V. Pankin, Sergey V. Baykov, Vadim Yu. Kukushkin, Vadim P. Boyarskiy and Regina M. Islamova
Polymers 2025, 17(22), 3066; https://doi.org/10.3390/polym17223066 - 19 Nov 2025
Cited by 1 | Viewed by 829
Abstract
A carbon-supported palladium-containing polysiloxane macrocatalyst (Pd-PDMS) was developed for pharmaceutical-grade cross-coupling reactions. The catalyst demonstrates exceptional year-long stability at room temperature while maintaining full catalytic activity. Pd-PDMS efficiently promotes three pharmaceutically relevant reactions: Suzuki coupling (80% yield), copper-free Sonogashira coupling (90% yield at [...] Read more.
A carbon-supported palladium-containing polysiloxane macrocatalyst (Pd-PDMS) was developed for pharmaceutical-grade cross-coupling reactions. The catalyst demonstrates exceptional year-long stability at room temperature while maintaining full catalytic activity. Pd-PDMS efficiently promotes three pharmaceutically relevant reactions: Suzuki coupling (80% yield), copper-free Sonogashira coupling (90% yield at 55 °C), and Heck coupling (80% yield at 90 °C). The copper-free Sonogashira protocol eliminates toxic copper cocatalysts, phosphine ligands, and organic bases while operating under mild conditions. Most significantly, palladium contamination in products reaches ultra-low levels of 22 ppb (Sonogashira, Suzuki) and 167 ppb (Heck), representing a 60–450-fold improvement over European Medicines Agency requirements (10 ppm). The catalyst exhibits excellent recyclability without activity loss over multiple cycles, with simple washing protocols between uses. Scanning electron microscopy and X-ray photoelectron spectroscopy confirmed uniform Pd-PDMS coating on carbon fibers, while density functional theory calculations revealed specific coordination interactions between the palladium complex and carbon support at 3.26 Å distance. This convergence of pharmaceutical-grade metal contamination control, exceptional stability, and multi-reaction versatility establishes a significant advancement for sustainable cross-coupling catalysis in pharmaceutical applications. Full article
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19 pages, 1299 KB  
Article
Polysiloxane Networks Modified by Nitrogen-Containing Organic Compounds
by Aleksandra Chechelska-Noworyta, Maria Owińska and Magdalena Hasik
Int. J. Mol. Sci. 2025, 26(22), 11133; https://doi.org/10.3390/ijms262211133 - 18 Nov 2025
Viewed by 692
Abstract
Amine-functionalized polysiloxanes, due to the presence of amino moieties, can be used for the extraction of toxic metal ions from wastewater, as supports for metallic catalysts, stabilizers for metal nanoparticles, macromolecular biocides, or as self-healing materials. In the present work, we studied poly(hydromethylsiloxane) [...] Read more.
Amine-functionalized polysiloxanes, due to the presence of amino moieties, can be used for the extraction of toxic metal ions from wastewater, as supports for metallic catalysts, stabilizers for metal nanoparticles, macromolecular biocides, or as self-healing materials. In the present work, we studied poly(hydromethylsiloxane) (PHMS) networks functionalized with three amines: N-allyaniline (Naa), N-allylcyclohexylamine (Nach), and N-allylpiperidine (Nap). They were prepared using two procedures. The first one was a two-step process in which the previously cross-linked PHMS was reacted with the amine. The second, one-step method involved simultaneous PHMS cross-linking and reaction with the amine. FTIR and 29Si MAS-NMR spectroscopic investigations, as well as elemental analysis, allowed us to conclude that the one-step method was more advantageous. It ensured higher PHMS networks functionalization degrees and hindered hydrolysis/condensation of Si-H/SiOH groups side processes, which were related to the basicity of the studied amines and significant in the two-step procedure. Full article
(This article belongs to the Section Macromolecules)
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18 pages, 1534 KB  
Article
Synthesis of Polyfluorinated Aromatic Selenide-Modified Polysiloxanes: Enhanced Thermal Stability, Hydrophobicity, and Noncovalent Modification Potential
by Kristina A. Lotsman, Sofia S. Filippova, Vadim Yu. Kukushkin and Regina M. Islamova
Polymers 2025, 17(20), 2729; https://doi.org/10.3390/polym17202729 - 11 Oct 2025
Viewed by 1424
Abstract
Polysiloxanes are unique polymers used in medicine and materials science and are ideal for various modifications. Classic functionalization methods involve a covalent approach, but finer tuning of the properties of the final polymers can also be achieved through sub-sequent noncovalent modifications. This study [...] Read more.
Polysiloxanes are unique polymers used in medicine and materials science and are ideal for various modifications. Classic functionalization methods involve a covalent approach, but finer tuning of the properties of the final polymers can also be achieved through sub-sequent noncovalent modifications. This study introduces a fundamentally new approach to polysiloxane functionalization by incorporating cooperative noncovalent interaction centers: selenium-based chalcogen bonding donors and polyfluoroaromatic π-hole acceptors into a single polymer platform. We developed an efficient nucleophilic substitution strategy using poly((3-chloropropyl)methylsiloxane) as a platform for introducing Se-containing groups with polyfluoroaromatic substituents. Three synthetic approaches were evaluated; only direct modification of Cl-PMS-2 proved successful, avoiding catalyst poisoning and crosslinking issues. The optimized methodology utilizes mild conditions and achieved high substitution degrees (74–98%) with isolated yields of 60–79%. Comprehensive characterization using 1H, 13C, 19F, 77Se, and 29Si NMR, TGA, and contact angle measurements revealed significantly enhanced properties. Modified polysiloxanes demonstrated improved thermal stability (up to 37 °C higher decomposition temperatures, 50–60 °C shifts in DTG maxima) and increased hydrophobicity (water contact angles from 69° to 102°). These systems potentially enable chalcogen bonding and arene–perfluoroarene interactions, providing foundations for materials with applications in biomedicine, electronics, and protective coatings. This dual-functionality approach opens pathways toward adaptive materials whose properties can be tuned through supramolecular modification while maintaining the inherent advantages of polysiloxane platforms—flexibility, biocompatibility, and chemical inertness. Full article
(This article belongs to the Special Issue Post-Functionalization of Polymers)
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26 pages, 3391 KB  
Article
Poly(hydromethylsiloxane) Networks Functionalized by N-allylaniline
by Anita Wysopal, Maria Owińska, Ewa Stodolak-Zych, Mariusz Gackowski and Magdalena Hasik
Int. J. Mol. Sci. 2025, 26(14), 6700; https://doi.org/10.3390/ijms26146700 - 12 Jul 2025
Cited by 1 | Viewed by 790
Abstract
Polymers containing biocidal moieties (e.g., amino or ammonium groups) are considered promising materials that can help combat the growing resistance of pathogens to commonly used antimicrobials. Searching for new polymeric biocides, in this work, non-porous and porous poly(hydromethylsiloxane) (PHMS) networks were prepared and [...] Read more.
Polymers containing biocidal moieties (e.g., amino or ammonium groups) are considered promising materials that can help combat the growing resistance of pathogens to commonly used antimicrobials. Searching for new polymeric biocides, in this work, non-porous and porous poly(hydromethylsiloxane) (PHMS) networks were prepared and post-functionalized by N-allylaniline (Naa). Non-porous networks were obtained by cross-linking PHMS in the bulk and porous—in W/O high-internal-phase emulsion (HIPE). Linear divinyldisiloxane (M2Vi) or cyclic tetravinyltetrasiloxane (D4Vi) were used as cross-linkers. Studies confirmed the expected non-porous and open macroporous microstructure of the initial networks. They also showed that functionalization by Naa was more efficient for the non-porous networks that swelled to lower extents in toluene and contained higher amounts of Si-H groups than the porous ones. In the reactions with benzyl chloride or 1-bromoctane, some amino groups present in these materials were transformed to ammonium groups. It was found that activity against Gram-positive S. aureus and Gram-negative E. coli bacteria depended on the functionalization degree, cross-linking level and the microstructure of the modified materials. Full article
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15 pages, 3237 KB  
Article
Identification of Hydroxyl and Polysiloxane Compounds via Infrared Absorption Spectroscopy with Targeted Noise Analysis
by Kuang-Yuan Hsiao, Ren-Jei Chung, Pi-Pai Chang and Teh-Hua Tsai
Polymers 2025, 17(11), 1533; https://doi.org/10.3390/polym17111533 - 30 May 2025
Cited by 24 | Viewed by 4949
Abstract
This investigation of hydroxyl and polysiloxane absorption peaks in elastic polymer composites reveals significant spectral shifts within the fingerprint region of FTIR spectra. Using poly(vinyl butyral) (PVB) as the base polymer and poly(vinyl acetate) (PVAc) and poly(vinyl alcohol) (PVA) as reference materials, solvent [...] Read more.
This investigation of hydroxyl and polysiloxane absorption peaks in elastic polymer composites reveals significant spectral shifts within the fingerprint region of FTIR spectra. Using poly(vinyl butyral) (PVB) as the base polymer and poly(vinyl acetate) (PVAc) and poly(vinyl alcohol) (PVA) as reference materials, solvent effects on polymer–solvent interactions were systematically analyzed. Among the tested alcohol solvents, PEG 400 induced the most pronounced spectral changes, with the C=O stretching band shifting from 1740 to 1732 cm−1 and the O–H band significantly broadening and downshifting to around 3300 cm−1, reflecting strong hydrogen-bonding interactions. Wavelet-based noise reduction effectively enhanced the signal-to-noise ratio, reducing the baseline standard deviation by over 90%. This study introduces a novel noise-enhanced FTIR recognition model that integrates baseline noise metrics to improve detection sensitivity. The model successfully uncovers subtle structural variations in polymer–solvent systems that are typically masked by conventional FTIR techniques, advancing materials analysis and providing a robust framework for future FTIR-based diagnostics and material characterization. Full article
(This article belongs to the Section Polymer Analysis and Characterization)
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16 pages, 3177 KB  
Article
Using an Innovative Bifunctional Siloxane to Protect Cement Composite Surfaces from Biological Corrosion
by Marta Thomas, Joanna Karasiewicz, Paulina Nowicka-Krawczyk, Rafał M. Olszyński, Łucja Balcerzak, Miłosz Frydrych, Bogna Sztorch and Agnieszka Ślosarczyk
Int. J. Mol. Sci. 2025, 26(11), 5052; https://doi.org/10.3390/ijms26115052 - 23 May 2025
Cited by 1 | Viewed by 1006
Abstract
This study tested the effectiveness of a bifunctional polysiloxane (L43) as a means of protecting concrete surfaces from biocorrosion. L43 was designed to contain two types of functional groups in its structure: surface-active hydrophobic chains and hydrophilic groups that allow the coating to [...] Read more.
This study tested the effectiveness of a bifunctional polysiloxane (L43) as a means of protecting concrete surfaces from biocorrosion. L43 was designed to contain two types of functional groups in its structure: surface-active hydrophobic chains and hydrophilic groups that allow the coating to permanently bond to the concrete. L43-coated cement samples achieved compressive strengths exceeding 70 MPa, while samples subjected to cyclic freeze–thaw tests achieved compressive strengths exceeding 33 MPa. In addition, compound L43 at a concentration of 5% reduced the photosynthetic activity of microalgae cells on the concrete surface. The maximum value of chlFI decreased by 69.5%, while the average value decreased by 71.4%. Thus, it was proven that compound L43 effectively counteracts biological corrosion without deteriorating the structure of the impregnated substrate. It should be emphasized that the biocidal effect is due to the structure of the siloxane compound and appropriately selected functional groups. There is no need to add harmful biocides, making the solution environmentally friendly. In addition, the coating allows for free air circulation, which is crucial for the protection of building and construction materials. Full article
(This article belongs to the Special Issue Latest Molecular Research on Polymer Coatings)
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17 pages, 7854 KB  
Article
Understanding Polysiloxane Polymer to Amorphous SiOC Conversion During Pyrolysis Through ReaxFF Simulation
by Kathy Lu and Harrison Chaney
Materials 2025, 18(7), 1412; https://doi.org/10.3390/ma18071412 - 22 Mar 2025
Cited by 3 | Viewed by 1453
Abstract
A significant challenge during the polymer-to-ceramic pyrolysis conversion is to understand the polymer-to-ceramic atomic evolution and correlate the composition changes with the precursor molecular structures, pyrolysis conditions, and resulting ceramic characteristics. In this study, a Reactive Force Field (ReaxFF) simulation approach has been [...] Read more.
A significant challenge during the polymer-to-ceramic pyrolysis conversion is to understand the polymer-to-ceramic atomic evolution and correlate the composition changes with the precursor molecular structures, pyrolysis conditions, and resulting ceramic characteristics. In this study, a Reactive Force Field (ReaxFF) simulation approach has been used to simulate silicon oxycarbide (SiOC) ceramic formation from four different polysiloxane precursors. For the first time, we show atomically that pyrolysis time and temperature proportionally impact the new Si-O rich and C rich cluster sizes as well as the composition separation of Si-O from C. Polymer side groups have a more complex effect on the Si-O and C cluster separation and growth, with ethyl group leading to the most Si-O cluster separation and phenyl group leading to the most C cluster separation. We also demonstrate never-before correlations of gas release with polymer molecular structures and functional groups. CH4, C2H6, C2H4, and H2 are preferentially released from the pyrolyzing systems. The sequence is determined by the polymer molecular structures. This work is the first to atomically illustrate the innate correlations between the polymer precursors and pyrolyzed ceramics. Full article
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17 pages, 5910 KB  
Article
Silicon-Enhanced PVA Hydrogels in Flexible Sensors: Mechanism, Applications, and Recycling
by Xiaolei Guo, Hao Zhang, Manman Wu, Zhan Tian, Yanru Chen, Rui Bao, Jinghao Hao, Xiao Cheng and Chuanjian Zhou
Gels 2024, 10(12), 788; https://doi.org/10.3390/gels10120788 - 2 Dec 2024
Cited by 6 | Viewed by 2437
Abstract
Hydrogels, known for their outstanding water absorption, flexibility, and biocompatibility, have been widely utilized in various fields. Nevertheless, their application is still limited by their relatively low mechanical performance. This study has successfully developed a dual-network hydrogel with exceptional mechanical properties by embedding [...] Read more.
Hydrogels, known for their outstanding water absorption, flexibility, and biocompatibility, have been widely utilized in various fields. Nevertheless, their application is still limited by their relatively low mechanical performance. This study has successfully developed a dual-network hydrogel with exceptional mechanical properties by embedding amino-functionalized polysiloxane (APSi) networks into a polyvinyl alcohol (PVA) matrix. This hydrogel effectively dissipates energy through dense sacrificial bonds between the networks, allowing for precise control over its tensile strength (ranging from 0.07 to 1.46 MPa) and toughness (from 0.06 to 2.17 MJ/m3) by adjusting the degree of crosslinking in the polysiloxane network. Additionally, the hydrogel exhibits excellent conductivity (10.97 S/cm) and strain sensitivity (GF = 1.43), indicating its potential for use in wearable strain sensors. Moreover, at the end of its life (EOL), the sensor waste can be repurposed as an adsorbent material for metal ions in water treatment, achieving the recycling of hydrogel materials and maximizing resource utilization. Full article
(This article belongs to the Special Issue Flexible Gel Sensor: From Design to Application)
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17 pages, 11223 KB  
Article
Structural Similarity-Induced Inter-Component Interaction in Silicone Polymer-Based Composite Sunscreen Film for Enhanced UV Protection
by Yuyan Chen, Hanwen Xu, Yuhang Liu, Qiuting Fu, Pingling Zhang, Jie Zhou, Hongyu Dong and Xiaodong Yan
Polymers 2024, 16(23), 3317; https://doi.org/10.3390/polym16233317 - 27 Nov 2024
Viewed by 2777
Abstract
Film-forming agents are key ingredients in achieving long-lasting and effective sun protection by sunscreens. However, studies on the synergistic effects of film-forming agents with different properties as well as the interaction between film-forming agents and powders are scarce, restricting the development of sunscreens [...] Read more.
Film-forming agents are key ingredients in achieving long-lasting and effective sun protection by sunscreens. However, studies on the synergistic effects of film-forming agents with different properties as well as the interaction between film-forming agents and powders are scarce, restricting the development of sunscreens with strong ultraviolet (UV)-shielding effects. Herein, we innovatively adopt polysiloxane-15 as the soft film, trimethylsiloxysilicate as the hard film, and vinyl dimethicone/methicone silsesquioxane crosspolymer as the functional powder to construct a co-assembled sunscreen film, and we investigate the property-enhancing effects of the sunscreen film as well as the interaction between the silicone polymer-based film-forming agents and functional powder therein. The results show that structural similarity is essential to generating film-forming agent–powder interactions, which primarily enhance the Si−O bond binding energy, thereby enhancing the lasting protection effect of sunscreens. In addition, the inter-component interaction of the co-assembled sunscreen film inhibits the agglomeration of sunscreen paste to facilitate the formation of a homogeneous film, endowing the sunscreen with excellent UV protection abilities, with the sun protection factor (SPF) and protection factor of UVA (PFA) values increased by 61.58 and 43.84%, respectively. This work offers novel insights into the optimization of film-forming agent properties and the development of durable and efficient sunscreens. Full article
(This article belongs to the Special Issue Application and Characterization of Polymer Composites)
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