Analysis of model dimensionality,particle shrinkage,boundary layer reactions on particle-scale modelling of biomass char conversion under pulverized fuel combustion conditions

In this work, the effects of model dimensionality, particle shrinkage, and boundary layer reactions on particle-scale modelling of biomass char conversion under pulverized fuel combustion conditions have been analysed by using six models: zero-dimensional models with constant particle size (0D_Cons) or shrinking particle size (0D_SPM), one-dimensional models with/without considering particle shrinkage (1D_Cons/1D_SPM), and 1D_Cons and 1D_SPM with considering boundary layer reactions (1D_Cons_BH and 1D_SPM_BH). A comparison with existing experimental data shows that the 1D_SPM_BH model with consideration of intra-particle heat and mass transfer, particle shrinkage, and boundary layer reactions is an appropriate model to describe biomass char conversion over a wide range of conditions. The 0D_Cons model is a good approximation for the conditions of small particle size (< 1 mm) at 1273–1473 K, but overestimates the char conversion rate for larger biomass char particle or at high temperatures (regime III). The 0D_SPM model gives a reasonable prediction on char conversion time but predicts a larger contribution of reaction between char and O₂ as compared to the 1D_SPM_BH model. The consideration of intra-particle heat and mass transfer in particle-scale modelling (1D_Cons and 1D_SPM) is beneficial to improving the model prediction of char conversion time and the contributions of char oxidation and gasification reactions. The boundary layer reactions have a significant effect on the prediction of char conversion for large particles (> 1 mm) and high temperatures (> 1473 K). An implication for the selection of a particle-scale model in CFD modelling is also given.     

Multistep synthesis and screening of heterocyclic tetrads containing furan,pyrazoline, thiazole and triazole (or oxadiazole) as antimicrobial and anticancer agents

In the present study novel heterocyclic tetrads containing furan, pyrazoline, thiazole and triazole (or oxadiazole) (1, 2, 3, 4a-e and 5a-e) were designed and synthesized and investigated for their antimicrobial (against selected bacteria and fungi) and anticancer potential. The molecules 4e and 5e containing 4-fluoro phenyl and 4-fluoro benzyl substituents showed promising antimicrobial (antibacterial and antifungal activities with MICs ranging between 0.5 and 8 µg/mL. Compounds 3 exhibited potent anticancer activity with an IC₅₀ value of 0.49 ± 1.45 µM against the human gastric cancer cell line (BGC-823) whereas compound 4e displayed an IC₅₀ value of 0.65 ± 0.53 µM against breast cancer (MCF-7) cell line respectively. All compounds showed selective toxicity against the cancer cell lines compared to human normal liver cell lines. Molecular docking studies of the most potent compounds (3 and 4e) against selected microbial and cancer proteins revealed the crucial binding interactions of the potent compounds with the target enzymes. Compounds 3 and 4e are promising lead molecules to be developed as potential drug candidates.     

Kinetically rate-determining step modulation by metal—support interactions for CO oxidation on Pt/CeO2

Science China Chemistry - Rational design and performance promotion are eternal topics and ultimate goals in catalyst preparation. In contrast, trial—and—error is still the common...     

Multi-functional cotton textiles design using in situ generating zeolitic imidazolate framework-67 (ZIF-67) for effective UV resistance,antibacterial activity,and self-cleaning

Cellulose - In this study, a multifunctional cotton fabric with durable superhydrophobic, antibacterial, and UV resistance properties was prepared by in situ growth of zeolitic imidazolate...     

Exploration of carbonic anhydrase inhibition of bioactive metabolites from Pistacia integerrima by molecular docking and first-principles investigations

Bioassay guided fractionation of Pistacia integerrima crude methanolic extract gave Pistacide-A (1) and Pistacide-B (2), along with ten known phytochemicals (3–12). Biochemical analysis of crude plant extract, in-vitro and in-silico carbonic anhydrase inhibitory potential of newly isolated compounds Pistacide-A (1) and Pistacide-B (2) were performed. The cytotoxicity of extract in methanol, ethylacetate and n-butanol against Artemia salina brine-shrimp was 34.98 g/ml, 160.81 g/ml, and 135.77 g/ml, respectively. The significant antimicrobial activity was exhibited by crude, ethyl acetate, and n-butanol fractions. Compounds 1 (IC₅₀ = 6.51 ± 0.42 mM) and 2 (IC₅₀ = 2.85 ± 0.09 mM) showed good carbonic anhydrase inhibition compared with standard zonisamide drug (IC₅₀ = 1.87 ± 0.003 mM). In addition, we have also clarified the electronic properties, absorption wavelengths, molecular electrostatic potential and Hirshfeld analysis by first-principles studies. The coherent intra-molecular charge transfer was seen from occupied to unoccupied molecular orbitals. The absorption wavelengths calculated at time dependent B3LYP/6-31G** level in methanol provided excellent accord with the experimental evidence. Molecular docking score revealed that Pistacide-B would be an efficient drug than its other counterpart that is rational to the experimental data.     

Nanochannels and nanodroplets in polymer membranes controlling ionic transport

Polymer materials with low water uptake exhibit a highly heterogeneous interior characterized by water clusters in the form of nanodroplets and nanochannels. Here, based on our recent insights from computer simulations, we argue that the water cluster structure has large implications for ionic transport and selective permeability in polymer membranes. Importantly, we demonstrate that the two key quantities for transport, the ion diffusion and the solvation free energy inside the polymer, are extremely sensitive to molecular details of the water clusters. In particular, we highlight the significance of water droplet interface potentials and the nature of hopping diffusion through transient water channels. These mechanisms can be harvested and fine-tuned to optimize selectivity in ionic transport in a wide range of applications.     

Recent Process of Photo-responsive Materials with Aggregation-induced Emission

The research of photo-responsive materials, with changed absorption and emission under light stimulus, has drawn more and more attention due to their wide applications. However, most of them suffered from the notorious aggregation-caused quenching(ACQ) effect, which often led to the unconspicuous luminescent change in photo-responsive process. To solve this problem, the strategy of combining aggregation-induced emission(AIE) and photochromic properties was utilized, which largely enriched the phenomenon and application of photo-responsive materials. This short review summarized the recent progress of photo-responsive AIE materials with changed UV absorbance or PL phenomenon under UV-irradiation, including the types of molecular structures, internal mechanisms and the practical applications. Also, some outlooks were given on the further exploration of this field at the end of this paper.