Essential oils are volatile oil-like liquids with a characteristic strong smell and taste. They are formed in plants and are then extracted. Essential oils have extremely strong physiological and pharmacological properties, which are used in the medicine, cosmetics, and food industries. In this study, the molecules caryophyllene oxide, β-pinene, 1,8-cineol, α-cubebene, and β-caryophyllene, which are the molecules with the highest contents in the essential oil of the plant mentioned in the title, were selected and theoretical calculations describing their interactions with water were performed. Because oil–water mixtures are very important in biology and industry and are ubiquitous in nature, quantum chemical calculations for binary mixtures of water with caryophyllene oxide, β-pinene, 1,8-cineol, α-cubebene, and β-caryophyllene were performed using the density functional theory (DFT)/B3LYP method with a basis of 6–31 G (d, p). Molecular structures, HOMO–LUMO energies, electronic properties, reactivity (ELF, LOL, and Fukui), and NCI-RDG and molecular electrostatic potential (MEP) on surfaces of the main components of Phlomis bruguieri Desf. essential oil were calculated and described.

/pdf/molecular-structure-electronic-properties-reactivity-elf-lol-1uk8uy22.pdf

Molecular Structure, Electronic Properties, Reactivity (ELF, LOL, and Fukui), and NCI-RDG Studies of the Binary Mixture of Water and Essential Oil of Phlomis bruguieri

Being intermediate between small compounds and bulk materials, nanoparticles possess unique properties different from those of atoms, molecules, and bulk matter. In the past two decades, a combination of cluster structure prediction algorithms and experimental spectroscopy techniques was successfully used for exploration of the ground-state structures of pure and metal-doped boron clusters. The fruitfulness of this dual approach is well illustrated by the discovery of intriguing microstructures and unique physicochemical properties such as aromaticity and bond fluxionality for both boron and metal-doped boron clusters. Our review starts with an overview of geometrical configurations of pure boron clusters Bn, which are presented by planar, nanotube, bilayer, fullerene-like and core-shell structures, in a wide range ofnvalues. We consider next recent advances in studies of boron clusters doped with metal atoms paying close and thoughtful attention to modifications of geometric and electronic structures of pure boron clusters by heteroatoms. Finally, we discuss the possibility of constructing boron-based nanomaterials with specific functions from metal-boron clusters. Despite a variety of fruitful results obtained in numerous studies of boron clusters, the exploration of boron-based chemistry has not yet reached its peak. The intensive research continues in this area, and it should be expected that it brings exciting discoveries of intriguing new structures. 

Geometric and electronic diversity of metal doped boron clusters

Effect of solvents on intra- and inter-molecular interactions of oligothiophenes

Radionuclides emitted by nuclear power plants may have effects on the environment and public health. At present, research on radioactive material effluent in the industry mainly focuses on the treatment of radioactive effluent and the particle size distribution of the primary circuit. There is little research on the particle size of radioactive material during the migration process outside the primary circuit system, as well as the flocculation precipitation and other enrichment phenomena during the collection process of effluent. Therefore, this study relies on the sampling of effluent from an in-service nuclear power plant to measure its radioactivity level by particle size range. At the same time, the mixing process of effluent is simulated in the laboratory to simulate the adsorption behavior of effluent during the migration process. It was found that in the activity concentration of detectable radioactive nuclides in the effluent samples, more than 95% of radioactive nuclides exist in the liquid with particle sizes less than 0.1μm, while particle sizes greater than 0.45 μm account for less than 5%. After the sample was filtered by the demineralizer, the radioactive activity decreased. The flocculation precipitation in the waste liquid of the waste water recovery system has a certain contribution to the enrichment of nuclides. With the extension of time, the enrichment of transition elements such as cobalt and manganese is particularly obvious, so that it is distributed in the liquid again with a large particle size. In addition, large particle size substances such as colloids in seawater have a certain adsorption effect on radionuclides, which will lead to its aggregation effect again.

Study on the actual particle size, activity concentration, and migration process adsorption behavior of radioactive substances in liquid effluents from nuclear power plants

Abstract Recently, the Au-B covalent bonds in gold doped boron clusters has attracted great attention. However, there are fewer theoretical reports on exploration their ground state structures and stabilities, especially for The medium sizes. Here, we study the structural evolution and electronic properties of the anionic Au doped boron clusters with medium sizes of n from 10 to 20 using the unbiased cluster structural searches combined with density functional theory (DFT) calculations. The results reveal that the quasi-planar AuB 18 - ( 1 A, C 1 ) cluster shows excellent stability and a large vertical separation energy (VDE) of 4.25 eV. The good consistency between the computationally simulated photoelectron spectra and the experimental spectra strongly supports the correctness of our low-lying structures. Further bonding analyses show that the well-stabilized aromatic AuB 18 - cluster is due to the active σ interactions between Au atom (6s orbitals) and B units (2p orbitals), as well as the large number of σ-bonds in the B 18 - moiety with π-aromaticity. These findings enriched the family of Au-B alloy clusters and metal-doped boron-based aromatic clusters, which provide valuable information for the experimental characterization and preparation of boron-rich alloy nanoclusters in the future. 

Geometric and electronic properties of anionic precious metal gold doped boron clusters AuBn - (n = 10-20)


 The chemical states of nuclides affect their physical and chemical properties including thermal conductivity, melting point, adsorption and desorption behavior, diffusion process, and chemical reactivity. It is an important issue in nuclear energy systems and spent fuel reprocessing. In this review, we summarize the theoretical calculations and experimental measurements to determine the chemical states of nuclides in nuclear energy systems. Software such as FactSage, HSC Chemistry and The Geochemist’s Workbench are generally used to determine the macroscopic-scale thermodynamic parameters such as thermodynamically stable phases. Quantum chemistry calculation software such as Gaussian 03 is employed for microscopic first-principles calculations to elucidate chemical reaction channels, microstructures, bonding characteristics, and rate constants. The experimental methods to determine chemical states of nuclides include X-ray, spectroscopy and chemical extraction.

Summary of Methods for Studying the Chemical States of Nuclides In Nuclear Energy Systems

A series of exohedral actinide borospherenes, An&Bm, and endohedral borospherenes, An@Bn (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40), have been characterized by density functional theory calculations. The electronic structures, chemical bond topological properties and spectra have been systematically investigated. It was found that An@Bn is more stable than An&Bn in terms of structure and energy, and UB36 in an aqueous solution is the most stable molecular in this research. The IR and UV-vis spectra of An&Bm and An@Bn are computationally predicted to facilitate further experimental investigations. Charge-transfer spectroscopy decomposes the total UV-Vis absorption curve into the contributions of different excitation features, allowing insight into what form of electronic excitation the UV–Vis absorption peak is from the perspective of charge transfer between the An atoms and borospherenes.

/pdf/a-systemic-insight-into-exohedral-actinides-and-endohedral-lffxy8jp.pdf

A Systemic Insight into Exohedral Actinides and Endohedral Borospherenes: An&Bm and An@Bn (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40)

Mastery with regard to the evolution of the chemical form of fission products in the primary circuit is essential for the development and improvement of models， which can predict the...

Theoretical study for the reaction of fission products Cs and I elements with steam in the HTR-PM primary loop

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Summary of Methods for Studying the Chemical States of Nuclides In Nuclear Energy Systems

A Systemic Insight into Exohedral Actinides and Endohedral Borospherenes: An&Bm and An@Bn (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40)

Theoretical study for the reaction of fission products Cs and I elements with steam in the HTR-PM primary loop