Synthesis,Characterization, Speciation,and Biological Studies on Metal Chelates of Carbohydrates with Molecular Docking Investigation

The role of starch aerogel (St-AG) and carboxymethyl cellulose (CMC) as biolgical active compounds, when they subjected for complexation with metal ions, is assessed in this work. The complexation is carried out with palladium(II) and copper(II) ions, in solid state. Different tools of analysis are carried out to characterize and elucidate the structures of these complexes, namely: elemental analysis, IR, thermal analysis, magnetic measurement and molar conductance techniques. All synthesized complexes are formed with 1:2 (metal:ligand) stoichiometry except the case of aerogel starch 1:1 (Pd:starch). All isolated complexes show a satisfactory cytotoxic effect results against colon cancer cell lines HCT11. Additionally, these complexes are screened for their antibacterial activities against two types of Gram positive and negative bacteria. Molecular docking investigation confirmed the cytotoxicity and antibacterial results. Proton–ligands association constants and their complex formation constants with some bivalent metal ions, using potentiometric method show that the complexes formed in solution have a stoichiometry of 1:1 [metal:ligand]. The effects of metal ion, ionic radius, electronegativity and nature of ligand on the formation constants are discussed. The formation constants of the complexes with 3D transition metals followed the order Mn²⁺ < Co²⁺ < Ni²⁺ < Cu²⁺ > Zn²⁺.     

A tool for mass transfer evaluation in packed-bed columns for chemical engineering students

This paper presents a Microsoft Excel tool to calculate liquid-gas mass transfer coefficients in packed towers to support numerical design activities in the courses of Unit Operations for Industrial Process and Sustainable Process Design for the Master’s degree in Chemical Engineering of the University of Naples Federico II (Italy).The Mass Transfer Solver Tool (MT Solver Tool) uses several available models to estimate, separately, the values of liquid and gas mass-transfer coefficients and the wet surface area for 144 random and structured packings of interest for absorption/stripping and distillation processes. In addition, a separate spreadsheet can be used in a user-defined mode, to evaluate the mass transfer coefficients with new packing types or to interpret experimental data when the geometrical and physical characteristics of the packing are known. Eventually, the tool is supplied with a data library, where packing geometry and model fitting parameters can be retrieved.The software is aimed to support students and educators in the Unit Operations for Industrial Process and Sustainable Process Design courses. In particular, this is meant to be an example on how the accuracy of design algorithms adopted in unit operation processes is affected by the use of the underpinning correlations for mass transfer rate or pressure drops. Besides, this is aimed to encourage comparison of different correlations when exact field data are not available. Besides, chemical engineers and researchers interested in packed columns design and modelling data may also benefit from the utilization of the software. The MT Solver Tool was introduced to students in a dedicated tutorial lesson after lecturers on packed column design algorithms for distillation, absorption and stripping. Most of the students of the course participated to a group training aimed to simulate the design of an absorption column supported by the MT Solver Tool providing feedback on its application.After the training, an anonymous survey was proposed to the students to monitor the approval rating of the proposed activity and the use of the MT Solver Tool software to support numerical calculations.     

Micromembrane absorber with deep-permeation nanostructure assembled by flowing synthesis

A micromembrane adsorber with deep-permeation nanostructure (DPNS) has been successfully fabricated by flowing synthesis. The nanoparticles are in-situ assembled in membrane pores and immobilized in each membrane pore along the direction of membrane thickness. The nanoparticles with a lower size and thinner size distribution can be achieved owing to the confined space effect of the membrane pores. As a concept-of-proof, the nano ZIF-8 and ZIF-67 are fabricated in porous membrane pores for methyl orange (MO) and rhodamine B (RhB) adsorption. The adsorption rate is increased significantly owing to the enhanced contact and mass transfer in the confined space. The adsorption capacity for the RhB is also increased, since the size of the nanoparticles assembled in membrane pores is smaller with more active sites exposed. This micromembrane adsorber with DPNS has good reusability and can provide a promising prospect for industrial application.     

Molecular fingerprint and machine learning to accelerate design of high-performance homochiral metal–organic frameworks

Computational screening was employed to calculate the enantioseparation capabilities of 45 functionalized homochiral metal–organic frameworks (FHMOFs), and machine learning (ML) and molecular fingerprint (MF) techniques were used to find new FHMOFs with high performance. With increasing temperature, the enantioselectivities for (R,S)-1,3-dimethyl-1,2-propadiene are improved. The “glove effect” in the chiral pockets was proposed to explain the correlations between the steric effect of functional groups and performance of FHMOFs. Moreover, the neighborhood component analysis and RDKit/MACCS MFs show the highest predictive effect on enantioselectivities among the four ML classification algorithms with nine MFs that were tested. Based on the importance of MF, 85 new FHMOFs were designed, and a newly designed FHMOF, NO₂-NHOH-FHMOF, with high similarity to the optimal MFs achieved improved chiral separation performance, with enantioselectivities of 85%. The design principles and new chiral pockets obtained by ML and MFs could facilitate the development of new materials for chiral separation.     

Influence of the Impaction Angle on the Triboelectric Charging of Aerosol Nanoparticles

A low pressure impactor is used to measure triboelectric charging behavior of metallic nanoparticles. Ag nanoparticles, produced by spark discharge, were impacted onto Pt sputtered targets. The influence of the impaction angle and impaction velocity on the triboelectric charging was investigated. While for perpendicular impaction the charge transfer behavior of previous work was confirmed, the oblique impaction revealed new phenomena. Additional charge transfer was observable, which increases with obliqueness. The possibility of mass transfer between particle and target due to the high-energy collisions was also investigated. SEM characterization and Auger spectroscopy indicate mass transfer from the particle to the target surface.     

Lithiophilic MXene-Guided Lithium Metal Nucleation and Growth Behavior

The positive effects of a lithiophilic substrate on the electrochemical performance of lithium metal anodes are confirmed in several reports, while the understanding of lithiophilic substrate-guided lithium metal nucleation and growth behavior is still insufficient. In this study, the effect of a lithiophilic surface on lithium metal nucleation and growth behaviors is investigated using a large-area Ti₃C₂T_x MXene substrate with a large number of oxygen and fluorine dual heteroatoms. The use of the MXene substrate results in a high lithium-ion concentration as well as the formation of uniform solid–electrolyte-interface (SEI) layers on the lithiophilic surface. The solid–solid interface (MXene-SEI layer) significantly affects the surface tension of the deposited lithium metal nuclei as well as the nucleation overpotential, resulting in the formation of uniformly dispersed lithium nanoparticles ( ≈ 10–20 nm in diameter) over the entire MXene surface. The primary lithium nanoparticles preferentially coalesce and agglomerate into larger secondary particles while retaining their primary particle shapes. Subsequently, they form close-packed structures, resulting in a dense metal layer composed of particle-by-particle microstructures. This distinctive lithium metal deposition behavior leads to highly reversible cycling performance with high Columbic efficiencies >  99.0% and long cycle lives of over 1000 cycles.     

Efficient Visible-to-UV Photon Upconversion Systems Based on CdS Nanocrystals Modified with Triplet Energy Mediators

Developing high-performance visible-to-UV photon upconversion systems based on triplet–triplet annihilation photon upconversion (TTA-UC) is highly desired, as it provides a potential approach for UV light-induced photosynthesis and photocatalysis. However, the quantum yield and spectral range of visible-to-UV TTA-UC based on nanocrystals (NCs) are still far from satisfactory. Here, three different sized CdS NCs are systematically investigated with triplet energy transfer to four mediators and four annihilators, thus substantially expanding the available materials for visible-to-UV TTA-UC. By improving the quality of CdS NCs, introducing the mediator via a direct mixing fashion, and matching the energy levels, a high TTA-UC quantum yield of 10.4% (out of a 50% maximum) is achieved in one case, which represents a record performance in TTA-UC based on NCs without doping. In another case, TTA-UC photons approaching 4 eV are observed, which is on par with the highest energies observed in optimized organic systems. Importantly, the in-depth investigation reveals that the direct mixing approach to introduce the mediator is a key factor that leads to close to unity efficiencies of triplet energy transfer, which ultimately governs the performance of NC-based TTA-UC systems. These findings provide guidelines for the design of high-performance TTA-UC systems toward solar energy harvesting.