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To find new sulfonylurea inhibitors with high efficacy and fast hydrolysis degradation rate, a few compounds were first designed based on the commercial product Chlorimuron-Ethyl (CE) by estimating the binding interaction between the inhibitor and the Acetohydroxyacid Synthase (AHAS) using the quantum mechanical approach. Meanwhile, the activation energy barriers of hydrolysis for the sulfonylurea inhibitors with the amino and nitro groups onto para position of the benzene ring were calculated. Based on the calculated binding interaction energy and hydrolysis energy barrier, six new sulfonylurea inhibitors I1–I6 were designed and synthesized. By measuring the half-lives through hydrolysis degradation assay, it was indicated that the compounds I1–I3 with the introduction of an amino group at the fourth position of benzene ring show much faster degradation rate than those compounds with nitro groups, which is in a good agreement with the calculated results for hydrolysis barrier. The herbicide activity tests show that the compounds I1 and I2 remained excellent herbicidal activity on both broadleaf weeds with soil treatment at a concentration about 150 mg/l. Due to their short half-lives of chemical hydrolysis and high herbicidal activities, compounds I1 and I2 could be potential herbicidal candidates in the future, which are helpful for the sustainable development of the environment and ecology. The quantum binding interaction between inhibitor and Acetohydroxyacid Synthase (AHAS) can be evaluated by the quantum receptor model. High activity sulfonylurea inhibitors were designed by using density functional theory (DFT) and the mechanism of chemical hydrolysis were theoretically investigated. The designed compounds with amino group on the 4th position of the benzene ring show high herbicidal activities and fast degradation rate. [ABSTRACT FROM AUTHOR]

Solar energy is used as a driving force to create electron-hole pairs on the surface of electrodes, releasing hydrogen and oxygen through oxidative reductionism, which can directly generate clean energy by a lower resource and environmental costs. The novel ternary photoanode was successfully prepared by Bi nanoparticles modified on BiVO 4 /ZnFe 2 O 4 heterojunction using simple and effective SILAR and impregnation reduction method. Based on the successful construction of heterostructure to accelerate the separation of electron-hole pairs, the addition of plasmonic nanoarchitectures can effectively capture photons and improve the water oxidation performance of semiconductors through the localized surface plasmon resonance (LSPR). The ternary photoanode shows a significant improvement with bare BiVO 4 photoanode, its photocurrent density reachs 2.72 mA cm−2 at 1.23 V (vs. RHE), which is 4.2 times higher than that of pure BiVO 4 photoanode (0.65 mA cm−2). The IPCE and the ABPE are substantially increased by 2.7 times and 5 times higher than single component, respectively. The ternary photoanode of BiVO 4 /ZnFe 2 O 4 /Bi NPs was fabricated successfully by the fairly simple and efficient SILAR method and impregnation reduction method, the novel photoanode exhibited the improvement of PEC water splitting performance compared with BiVO 4 photoanode, which is attributed to formation of heterojunction and the decoration of Bi NPs. [Display omitted] • Novel BiVO 4 /ZnFe 2 O 4 /Bi NPs photoanode has been successfully designed. • The ternary photoanode was synthesized by simple methods. • The ABPE of the ternary photoanode increased notably to 5 times that of BiVO 4. • Bi NPs can effectively capture photons through the LSPR effect. • Bi NPs can be a potential candidate material for improving the PEC performance. [ABSTRACT FROM AUTHOR]

Presently, there is a significant focus on the investigation and advancement of polymer-modified asphalt that is both high-performing and environmentally sustainable. This study thoroughly examined the performance and modification mechanism of gutta-percha (GP) as a novel asphalt modifier. The investigation was conducted using a combination of macro- and microscopic testing, as well as molecular dynamics simulations. This work primarily examined the compatibility of GP with asphalt molecular modeling. This paper used molecular dynamics to identify the most suitable mixing temperature. Next, the gray correlation theory was used to discuss the most effective method for preparing gutta-percha-modified asphalt (GPMA). The macro-rheological tests and microscopic performance analysis provided a full understanding of the impact of GP on asphalt properties and the process of alteration. The findings indicate that eucommia ulmoides gum (EUG) exhibits good compatibility with asphalt, while sulfur-vulcanized eucommia ulmoides gum (SEUG) does not demonstrate compatibility with asphalt. Both EUG and SEUG enhance the thermal stability and resistance to deformation of asphalt at high temperatures, with SEUG having a particularly notable effect. However, both additives do not improve the resistance of asphalt to cracking at low temperatures. The manufacturing method for EUG-modified asphalt (EUGMA) involves physical mixing, whereas sulfur-vulcanized eucommia ulmoides gum-modified asphalt (SEUGMA) involves physical mixing together with certain chemical processes. This research establishes a theoretical foundation for the advancement of GP as a novel environmentally friendly and highly effective asphalt modification.