Identifying porous cage subsets in the Cambridge Structural Database using topological data analysis

As rationally designable materials, the variety and number of synthesised metal–organic cages (MOCs) and organic cages (OCs) are expected to grow in the Cambridge Structural Database (CSD). In this regard, two of the most important questions are, which structures are already present in the CSD and how can they be identified? Here, we present a cage mining methodology based on topological data analysis and a combination of supervised and unsupervised learning that led to the derivation of – to the best of our knowledge – the first and only MOC dataset of 1839 structures and the largest experimental OC dataset of 7736 cages, as of March 2022. We illustrate the use of such datasets with a high-throughput screening of MOCs and OCs for xenon/krypton separation, important gases in multiple industries, including healthcare.

We mined the Cambridge Structural Database for porous cages using topological data analysis, which resulted in the first and only dataset of metal-organic cages and the largest dataset of organic cages.     

Silver nanoparticles obtained with a glucose modified siloxane surfactant

Journal of Nanoparticle Research - Silver nanoparticles were obtained in aqueous medium, at room temperature, by redox reactions, with or without glucose, in the presence of a glucose-containing...     

Phosphonate metal–organic frameworks used as dye removal materials from wastewaters

A very intense study class of complex porous materials, metal–organic frameworks (MOFs), composed of diverse central metallic ions attached to organic linkers, was used in this study as adsorbant materials from wastewaters. Phosphonate MOFs were prepared by the reaction of divalent inorganic salts (CoSO₄ · 7H₂O, NiSO₄ · 6H₂O, CuSO₄ · 5H₂O,) with vinyl phosphonic acid in hydrothermal conditions, obtaining cobalt, nickel, and copper vinylphosphonate (CoVP, NiVP, and CuVP). During synthesis the experimental conditions were varied in terms of time, temperature, and pH. The synthesized materials were characterized by Fourier transform infrared, thermogravimetric analysis, scanning electron microscopy, and X-ray crystallography. The efficiency of MOFs as adsorbents was investigated for diverse initial dye concentrations at different pH values and at three temperatures (25, 40, and 55°C). The synthesized materials presented good efficiency in the elimination of anionic as well as cationic type of dyes from aqueous solutions. The highest adsorption capacities were obtained working at optimum solution pH 4.2 for Acid Orange 7 and 10 for Basic Fuchsine, using 1 g/L of MOFs at room temperature (25°C). The adsorption capacities increase in the following order: CuVP < NiVP < CoVP.     

Chemical Profile,Antioxidant Capacity,and Antimicrobial Activity of Essential Oils Extracted from Three Different Varieties (Moldoveanca 4, Vis Magic 10, and Alba 7) of Lavandula angustifolia

Chemical composition, antioxidant capacity, and antimicrobial activity of lavender essential oils (LEOs) extracted from three different varieties of Lavandula angustifolia Mill. (1-Moldoveanca 4, 2-Vis magic 10, and 3-Alba 7) have been determined. These plants previously patented in the Republic of Moldova were cultivated in an organic agriculture system in the northeastern part of Romania and then harvested in 3 consecutive years (2017–2019) to obtain the essential oils. From the inflorescences in the complete flowering stage, the LEOs were extracted by hydrodistillation. Then, their composition was analyzed by gas chromatography coupled with mass spectrometry (GC-MS) and by Fourier Transformed Infrared spectroscopy (FT-IR). The major identified constituents are as follows: linalool (1: 32.19–46.83%; 2: 29.93–30.97%; 3: 31.97–33.77%), linalyl acetate (1: 17.70–35.18%; 2: 27.55–37.13%; 3: 28.03–35.32%), and terpinen-4-ol (1: 3.63–7.70%; 2: 3.06–7.16%; 3: 3.10–6.53%). The antioxidant capacity as determined by ABTS and DPPH assays indicates inhibition, with the highest activity obtained for LEO var. Alba 7 from 2019. The in vitro antimicrobial activities of the LEOs and combinations were investigated as well, by using the disk diffusion method and minimum inhibitory concentration (MIC) against the Gram-positive bacterial strain Staphylococcus aureus (ATCC 6538), Gram-negative Pseudomonas aeruginosa (ATCC 27858), Escherichia coli (ATCC 25922), the yeast Candida albicans (ATCC 10231), and clinical isolates. Our results have shown that LEOs obtained from the three studied varieties of L. angustifolia manifest significant bactericidal effects against tested microorganisms (Staphylococcus aureus and Escherichia coli), and antifungal effects against Candida albicans. The mixture of LEOs (Var. Alba 7) and geranium, respectively, in tea tree EOs, in different ratios, showed a significant enhancement of the antibacterial effect against all the studied strains, except Pseudomonas aeruginosa.     

Fluorimetry compared to spectrophotometry for uranium evaluation in liquid waste

Uranium concentration levels in surface waters are of great importance because uranium presents both chemical and radiological hazard to the environment. The subject of this article is to establish that spectrophotometric method for uranium evaluation in effluents collected from liquid waste treatment generated during fabrication of nuclear fuel elements could be replaced by the optical fluorimetric technique. Both methods are briefly described. The comparison of the two methods was carried out with regard to international standards and national regulations offering from a statistical point of view a useful approach to compare two analytical measurement techniques. This methodology can be applied to any other measurement procedures. A discussion about the compliance of the fluorimetric analytical method with the mandatory discharge level of uranium concentration in surface waters is also presented.