Herein, a self-healing polyacrylate system was successfully prepared by introducing crosslinking agents containing disulfide bonds and monomers capable of forming quadruple hydrogen bonds through free radical copolymerization. This polymer material exhibited good toughness and self-healing properties through chemical and physical dual dynamic networks while maintaining excellent mechanical properties, which expanded the development path of self-healing acrylate materials. Compared to uncrosslinked and single dynamically crosslinked polymers, its elongation at break was as high as 437%, and its tensile strength was 5.48 MPa. Due to the presence of dual reversible dynamic bonds in the copolymer system, good self-healing was also achieved at 60 °C. In addition, differential scanning calorimetry and thermogravimetric analysis measurements confirmed that the thermal stability and glass transition temperature of the material were improved owing to the presence of physical and chemical cross-linking networks.
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http://dx.doi.org/10.1039/d4sm00257a | DOI Listing |
J Chem Theory Comput
January 2025
Biophysics Graduate Program, The Ohio State University, Columbus, Ohio 43210, United States.
Fragment-based quantum chemistry methods offer a means to sidestep the steep nonlinear scaling of electronic structure calculations so that large molecular systems can be investigated using high-level methods. Here, we use fragmentation to compute protein-ligand interaction energies in systems with several thousand atoms, using a new software platform for managing fragment-based calculations that implements a screened many-body expansion. Convergence tests using a minimal-basis semiempirical method (HF-3c) indicate that two-body calculations, with single-residue fragments and simple hydrogen caps, are sufficient to reproduce interaction energies obtained using conventional supramolecular electronic structure calculations, to within 1 kcal/mol at about 1% of the computational cost.
View Article and Find Full Text PDFJ Agric Food Chem
January 2025
School of Chemistry and Life Sciences, Suzhou University of Science and Technology, Suzhou 215009, PR China.
Rapeseed meal (RSM), a protein-rich byproduct, holds potential as a high-quality animal feed, but nitrile compounds derived from glucosinolates (GSLs) in RSM pose a toxicity risk. Nitrilases, enzymes that hydrolyze toxic nitriles to carboxylic acids, offer a potential solution for detoxification. However, the low thermal stability of nitrilases restricts their industrial applicability.
View Article and Find Full Text PDFChimia (Aarau)
December 2024
College of Science and Engineering, Hamad Bin Khalifa University, P.O. Box: 34110, Doha, Qatar.
Demand for lithium is expected to quadruple by the end of the decade. Without new sources of production, the supply-demand curve is expected to invert. Traditional geological reserves will not be able to meet the anticipated gap, thus unconventional sources of lithium will need to be utilized, setting the stage for fierce competition for perhaps the most critical of mineral resources required for the energy transition.
View Article and Find Full Text PDFLangmuir
December 2024
Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
Self-assembled organic nanotubes (ONTs) have been actively examined for various applications such as chemical separations and catalysis owing to their well-defined tubular nanostructures with distinct chemical environments at the wall and internal/external surfaces. Adsorption of heavy metal ions onto ONTs plays an essential role in many of these applications but has rarely been assessed quantitatively. Herein, we investigated interactions between Cu and single-/quadruple-wall bolaamphiphile-based ONTs having inner carboxyl groups with different inner diameters, COOH-ONT and COOH-ONT.
View Article and Find Full Text PDFChem Soc Rev
December 2024
Institute for Frontier Science, Key Laboratory for Intelligent Nano Materials and Devices of the Ministry of Education, State Key Laboratory of Mechanics and Control of Mechanical Structures, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China.
The core of clean energy technologies such as fuel cells, water electrolyzers, and metal-air batteries depends on a series of oxygen and hydrogen-based electrocatalysis reactions, including the oxygen reduction reaction (ORR), oxygen evolution reaction (OER) and hydrogen evolution reaction (HER), which necessitate cost-effective electrocatalysts to improve their energy efficiency. In the recent decade, complex metal oxides (beyond simple transition metal oxides, spinel oxides and ABO perovskite oxides) have emerged as promising candidate materials with unexpected electrocatalytic activities for oxygen and hydrogen electrocatalysis owing to their special crystal structures and unique physicochemical properties. In this review, the current progress in complex metal oxides for ORR, OER, and HER electrocatalysis is comprehensively presented.
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