The dipole and generalized oscillator strengths (DOS and GOS) of the free and confined atomic system are related to the description of several interesting chemical physical properties, e.g. static polarizability, photoionization, and stopping cross section (energy loss), among others. In this work, we show results for the 3s→3p,4p DOS electronic transition, the 3s→4s,5s,6s, and the 3s→3p,4p,5p GOS

In this work, adsorption of methylene blue (MB) onto graphene-based nanocomposite adsorbent has been evaluated on the adsorbent kinetic and thermal parameters sides. Specially, graphene (Gr) was prepared from waste dry battery electrode using a simple electrochemical method and prepared graphene has been used for fabrication of a Fe3O4/chitosan/graphene (FCG) nanocomposite by a simple co-precipitation

Even though the core–shell nanomaterials were reported as the most efficient up-conversion materials to achieve the energy migration, the light transmission mechanism in core-shell heterostructure and the energy loss induced by multilayer shells have not been studied. In this work, we report the admittance recursive method to simulate the transmission process of TE and TM waves and calculate the light

We provide physical insights into the performance of ferromagnetic proximity effects in both electronic [electronic density of states (DOS)] and thermodynamic features [electronic heat capacity (EHC) and the Pauli spin paramagnetic susceptibility (PSPS)] of topological crystalline insulator SnTe (001) and related thin films. We implement the low-energy Hamiltonian, the Green’s function method and the

We propose the natural function of junk DNA and its relationship to cancer by using a string topology approach. We define the smallest subunit in the genetic code as a full braid group in biological time series data. It is a configuration space in protein folding over the transition states between DNA, RNA, and protein. We performed numerical simulations of (ITD-IMF)chain1(n) with real gene codes.

The successive ionic adsorption and reaction (SILAR) method was used to obtain tin sulfide film on FTO glass. In this work tin sulfide films were prepared with or without the immersion stage in distilled water. As-deposited tin sulfide films consisted of orthorhombic structures SnS and Sn2S3. This multiphase composition of obtained thin films was confirmed by X-ray diffraction and Raman spectroscopy

A new physical mechanism is proposed in order to elucidate how properties of a metal surface can differ from those of bulk metal. It is related with localization of an external electromagnetic field in the cracks on the surface. The localization decreases Van der Waals attraction between opposite sides of the cracks. This causes the appearance of new cracks. When the system of cracks has fractal structure

Zinc oxide nanoparticles (ZnO-NPs) was synthesized using the traditional hydrothermal method and its characterization as well as adsorption performance of heavy metal ions were studied. X-ray diffraction (XRD) and Fourier transform infrared (FT-IR) confirmed hexagonal structures and functional groups. N2 adsorption-desorption techniques suggested the Brunauer-Emmett-Teller (BET) specific surface area

A theoretical scheme used for controlling molecular orientation with few-cycle terahertz pulse is proposed, taking the NaI molecule as an example. The time-dependent quantum wave packet theory method is used to accurately solve the time-dependent Schrödinger equation including rotational degrees of freedom and vibrational degrees of freedom. By optimizing the parameters of few-cycle terahertz pulse

This work has been dedicated to modeling the interfacial tension and interfacial density profiles of alcohol + glycerol mixtures in the temperature range of 293.2 K to 333.2 K. The Peng-Robinson equation of state and quadratic mixing rule is applied to the liquid - vapor phase equilibrium calculations. The binary interaction parameters are obtained according to the experimental phase equilibrium data

The mass-selected infrared photodissociation (IRPD) spectroscopy combined with quantum chemical calculations was utilized to study the interactions between niobium dioxide cation and carbon dioxide molecules. Experimental and calculated results indicate that the CO2 molecules are weakly bound to the NbO2+ cation in an end-on configuration via a charge-quadrupole electrostatic interaction. For n ≥ 6

Metal-organic frameworks (MOFs) of copper-tetrakis-(4-carboxyphenyl)-porphyrin (CuTCPP) were prepared by a solvothermal route. The two-dimensional (2D) ultrathin nanosheets with larger specific surface area show higher adsorption capacity for rhodamine B (RhB), compared with the bulk MOF of CuTCPP. The binding mechanism of the 2D nanosheets with RhB was investigated based on spectroscopic methods.

MX-80 bentonite is considered a popular buffer/backfill material for the construction of artificial barriers. In particular, it plays an important role in the disposal of high-level nuclear waste in deep geological repositories. In the present study, the sorption of Eu(III) on MX-80 bentonite was investigated using a batch technique; furthermore, a comprehensive analysis was performed on the influence

The electronic properties and defect chemistry of Gd-doped CeO2 have been systematically investigated using the density functional theory with the Hubbard U correction. Three types of doping are considered in 2×2×2 CeO2 supercell: one Gd substitution for Ce, one Gd substitution and one oxygen vacancy, and 2 Gd substitutions and an oxygen vacancy. Detailed thermodynamic and kinetic investigations have

Efficient iodine enrichment into a particular substance is of great importance from both stances of iodine recovery from dilute source and iodine removal from a radioactive source. Ball milling α-Bi2O3 was first proposed to generate abundant oxygen vacancy for enhancing the incorporation of iodide anion (I-). A set of characterization techniques, such as X-ray Diffraction (XRD), Scanning Electron Microscopy

Constructing van der Waals heterostructures can be considered as an effective strategy for generating new physical phenomena that merit for high-efficiency nanodevices. Here, we construct the PbI2/SnSe2 heterostructure using first-principles calculations and explore its electronic structure and optical performance as well as the effects of electric fields. The PbI2/SnSe2 heterostructure owns an indirect

The local structures for Rh2+ centers in AO (A=Mg and Ca) are theoretically studied using density functional theory (DFT) with periodic CP2K program. Through geometry optimization, the ground state structures and the electronic properties with the minimal energies are obtained for both systems. Rh2+ is found to occupy the host A in AO, associated with the uniform expansion of 3.61% and shrinkage of

The present work aims to investigate the crystallization behavior of VS55 in the presence of graphene oxide (GO) by Differential Scanning Calorimetry (DSC) and Cryomicroscopy system. The DSC results show that the higher GO concentration increase crystallization enthalpy Hf for 2.1M&4.2M VS55 but has little effects on 8.4M VS55 during cooling processes. The recrystallization enthalpy HTd of VS55+GO

In this work, thermodynamic properties of nitrogen (N2) and carbon monoxide (CO) were theoretically predicted by using two potential models, pseudo harmonic and Mie-type. We have solved the Schrödinger equation for the potential models and obtained the analytical expressions for energy eigenvalues. Using the energy spectra, partition function and thermodynamic properties of N2 and CO were calculated

The low-lying excited states of zethrene, its homologs, and conjugated molecules like bis-phenaleno-indenofluorene, diaryl pentaleno diacenaphthylene and pentalenodiphenalene have been calculated using the Density Matrix Renormalization Group (DMRG) method within model Pariser-Parr-Pople(PPP) Hamiltonian. DMRG calculation shows that the energy ordering of low-lying singlet and triplet excited states

In this paper new multi-temperature models for rate coefficients of non-equilibrium chemical reactions in mixtures containing CO2 molecules are derived on the basis of the kinetic theory. The models are obtained by averaging of state-dependent reaction rate coefficients, found previously, over multi-temperature vibrational distributions. Five-temperature, three-temperature and two-temperature non-equilibrium

The ternary CsPb2Br5 compound is a promising candidate for optoelectronic applications, however, its electronic properties are not well understood yet. In this work, the structural, electronic, optical and thermodynamic properties have been systematically examined using first-principles calculations. The exchange-correlation potentials are included in the calculations through the generalized gradient

We present a method to generate analytical coarse-grain cross sections for internal energy excitation and dissociation of nitrogen and apply it to the NASA Ames N2-N ab initio database. State-resolved cross sections from this database are reduced using the Uniform RoVibrational-Collisional bin model. With a 10-bin system as example we compare two sets of coarse-grain cross sections: one obtained by

Using molecular dynamics simulations, the interlayer swelling pressure of Na-montmorillonite clay was determined at different dry densities and ionic strengths while varying the concentration of NaCl and CaCl2. The composition and charge of the interlayer ions in the clay were also analysed. When the salt composition of the surrounding environment is varied, its influence on the swelling pressure is

The formulae for linear electric polarization induced by harmonic electric field in liquids composed of rigid noninteracting dipolar and asymmetric-top molecules in spherical solvents are derived. The model of noninertial, anomalous rotational Brownian motion is applied. The fractional rotational diffusion equations are solved and time evolution of the electric polarizability is investigated for the