Direct Z-scheme mediated SmVO/UiO-66-NH heterojunction nanocomposite for the degradation of antibiotic tetracycline hydrochloride molecules under sunlight.

The use of tetracycline hydrochloride (TCH) for veterinary, human therapy, and agriculture has risen in the past few decades, making it to become one of the most exploited antibiotics. However, TCH residue in the environment is causing issues related to the evolution of antibiotic-resistant bacteria. To address such a problem, photodegradation offers a potential solution to decompose these pollutants in wastewater and thereby mitigates negative environmental impacts.

Machine-Learning Assisted Screening of Energetic Materials.

In this work, machine learning (ML), materials informatics (MI), and thermochemical data are combined to screen potential candidates of energetic materials. To directly characterize energetic performance, the heat of explosion Δ is used as the target property. The critical descriptors of cohesive energy, averaged over all constituent elements and the oxygen balance, are found by forward stepwise selection from a large number of possible descriptors.

A DFT theoretical study of heats of formation and detonation properties of nitrogen-rich explosives.

We present density-functional theory predictions and analysis of some properties of synthesized high-nitrogen compounds 3,6-diazido-1,2,4,5-tetrazine (DiAT) and N-oxides of 3,3'-azo-bis(6-amino-1,2,4,5-tetrazine) (DAATO) together with 3,6-di(hydrazino)-1,2,4,5-tetrazine (DHT) and 3,3'-azo-bis(6-amino-1,2,4,5-tetrazine) (DAAT) for which experimental data are available. In this work the reference molecules DHT and DAAT have been studied in order to validate the theoretical approach and facilitate further progress developments for the molecules of interest such as DiAT and DAATO. Geometries of all compounds have been optimized employing the B3LYP density-functional method in conjunction with 6-311++G(3d,3p) basis sets.

Predicting solid-state heats of formation of newly synthesized polynitrogen materials by using quantum mechanical calculations.

We present density functional theory level predictions and analysis of the basic properties of newly synthesized high-nitrogen compounds together with 3,6-bis(2H-tetrazol-5-yl)-1,2,4,5-tetrazine (BTT) and 3,3'-azobis(6-amino-1,2,4,5-tetrazine) (DAAT), for which experimental data are available. The newly synthesized high-nitrogen compounds are based on tricycle fused 1,2,4-triazine and 1,2,4,5-tetrazine heterocycles. In this work, the molecules BTT and DAAT have been studied in order to validate the theoretical approach and to facilitate further progress developments for the molecules of interest.

Nanoscale high energetic materials: a polymeric nitrogen chain N(8) confined inside a carbon nanotube.

We present a theoretical study of a new hybrid material, nanostructured polymeric nitrogen, where a polymeric nitrogen chain is encapsulated in a carbon nanotube. The electronic and structural properties of the new system are studied by means of ab initio electronic structure and molecular dynamics calculations. Finite temperature simulations demonstrate the stability of this nitrogen phase at ambient pressure and room temperature using carbon nanotube confinement.