Elucidating the interfacial interaction mechanisms between biomolecules and metal surfaces is crucial for designing functionalized biomedical materials. This study employs first-principles calculations based on density functional theory (DFT) to investigate the adsorption behaviors of arginine (Arg), glutamic acid (Glu), aspartic acid (Asp), and valine (Val) on magnesium (Mg) and Mg alloy surfaces. The adsorption behaviors of four kinds of amino acids on Mg and Mg alloy surfaces were analyzed through optimized adsorption configurations, adsorption energies (E_ads), bond lengths, projected densities of states (PDOSs), and differential charge densities. The calculated results of E_ads followed the order of Arg > Glu > Asp > Val, driven by functional group spatial configurations and electron transfer efficiency. Alloying elements facilitated charge redistribution on the Mg and Mg alloy surfaces, enhancing the interaction between amino acids and the alloy surfaces. Notably, the guanidino group of Arg exhibited exceptional adsorption stability and multi-dentate bonding, increasing electron donation to the Mg(0001) surface, achieving the highest E_ads (−1.67 eV). This work provides insights into the structure–activity relationships between amino acids and Mg and Mg alloy surfaces, offering a foundation for designing biomolecule-derived functional coatings and strategies for improving the biocompatibility of Mg and Mg alloy implants.

In this study, Co nanoparticle-embedded N,O-codoped porous carbon nanospheres (C@Co) with abundant N and O doping, high graphitization, large specific surface area (319 m² g⁻¹) and a well-developed mesoporous structure were synthesized and characterized thoroughly, and were applied to activate peroxymonosulfate (PMS) for the degradation of methylene blue (MB). Various influential factors affecting the catalytic performance including C@Co dosage, PMS dosage, MB concentration, initial pH, temperature, and co-existing common anions and humic acid (HA) on the MB degradation were systematically investigated. The increase of the C@Co dosage (15–60 mg), PMS dosage (25–100 mg) and reaction temperature (278–308 K) promoted the MB degradation in the C@Co/PMS system. The best performance of the C@Co/PMS system was observed under weakly acidic or nearly neutral conditions. Both the MB concentration (25–100 mg L⁻¹) and Cl⁻ (5–100 mM), NO₃ ⁻ (10–500 mM), CO₃ ²⁻ (10–300 mM), HCO₃ ⁻ (1–30 mM) and HA (2–40 mg L⁻¹) had an inhibitory effect on MB degradation, and the degree of decrease in MB degradation increased as their concentrations were enhanced. Interestingly, HPO₄ ²⁻ (1–100 mM) had an overall inhibitory effect on the degradation process of MB; however, in comparison with lower concentrations (1–10 mM), an attenuation of the inhibitory effect at higher concentrations (50–100 mM) could be observed. Moreover, the C@Co/PMS system also exhibited general applicability in eliminating various organic pollutants from water such as methyl orange, malachite green, safranine T, Congo red, Rhodamine B, ofloxacin and tetracycline. Classical radical-quenching tests and EPR measurements showed that both the non-radical pathway (major route, involving ¹O₂) and radical pathway (minor route, involving ˙OH, ˙SO₄ ⁻ and ˙O₂ ⁻) contribute to the MB degradation. DFT calculations disclosed that the combination of Co–C interactions with graphitic N doping brought in catalytically active sites in C@Co where the charge states of some C atoms were significantly increased. The degradation intermediates of MB during the catalytic reaction were also identified by HPLC-MS and the possible degradation pathway was proposed. Overall, the resultant C@Co can be developed as a novel and efficient heterogeneous catalyst for activating PMS to degrade organic pollutants, and has potential application in environmental remediation.

A novel N, S, B, and O-codoped carbon nanosphere-armored Co₉S₈ nanoparticle composite was established and demonstrated efficient catalytic elimination of organic pollutants via peroxymonosulfate activation.

Studying the changes in the microstructure of polyester (PET) in water and non-aqueous solvents is important to understand the swelling mechanism of PET, which can help to reduce water pollution during the dyeing process. This study uses molecular models of PET, water, and decamethyl-cyclopentasiloxane (D5) and employs molecular dynamics method to simulate the influence of solvents on the microstructure of PET. The results show that the glass transition temperature (T_g) of the pure PET system is close to the experimental value. The T_g of PET decreases with the addition of water and D5 solvents, and the free volume after adding D5 is higher compared to the free volume after adding water. Through molecular dynamics simulation of PET microstructure, it is found that D5 has a better SWELLING effect on PET than water.

In this study, wholly aromatic phosphorus-containing thermotropic liquid crystal polymers (TLCP) derived from 6-hydroxy-2-naphthenic acid (HNA), terephthalic acid (TA) and 10-(2,5-Dihydroxypheny)-10 h-9-oxa-10-phospha-phenanthrene-10-oxide (DOPO-HQ) are successfully synthesised via one pot melt polymerisation method. Although, the resulted copolyesters are amorphous, high glass transition temperature (182–196 °C) is observed due to the existence of kinked DOPO-HQ unit and crankshaft HNA monomer. The nematic liquid crystal behaviour is found for all of the copolyesters under POM at relatively low temperature (190–207 °C). The copolyesters show good thermal stability and high char yield under both nitrogen and air atmosphere, which of the initial degradation temperature (T_5%) and char yield are above 450 °C and 50%, 439 °C and 29%, respectively. Dynamic rheology results show that viscous modulus of the obtained copolyesters are much more prominent under both frequency and temperature sweeping mode, indicating have excellent processing ability. The fibres can be easily drawn from the melt, and exhibit well oriented fibrillated structure. The convenient polymerisation method, excellent thermal stability and fibre formation ability of the phosphorus-containing TLCP endow them much potential use in the safety protection field.