Density functional theory (DFT) calculation for full coverage (NaPO3)x glass on Fe2O3 (0001) surface, and ab initio molecular dynamics (AIMD) simulation for phosphate and iron/iron oxide clusters at high temperature in hot rolling of steel have been carried out to investigate the transformation of adsorbed oxide surface and the interaction of the oxide compound in the glass network. Among three main

TiO2 NWs doped with V, Cr and Sn ions are subjected to RF generated nitrogen plasma and characterized for variance in light transmission and optical bandgap. Structurally, the introduction of Sn4+ in the TiO2 lattice causes defect broadening along the <100> direction of individual nanowires, causing lattice distortion. This is different to Cr3+ and V3+ doping, which etch TiO2 {110} and {111} faces

Multi-configurational self-consistent field and Multireference configuration interaction (MCSCF/MRCI) level have been carried out for the lowest two electronic potential energy surfaces (PESs) for excited state of CF2 ã(3B1) in Jacobi coordinate. For getting the accurate global PESs, the authors used B-spline fitted method with 34816 potential energy points for each state. Four kinds of PESs in different

Using first-principles calculations we have investigated the stability, mechanical, electronic structure, and optical properties of the newly synthesized imidooxonitridophosphate (AlP6O(NH)2N9). We found that this compound is dynamically stable and it satisfies the Born criteria for mechanical stability. The mechanical properties are evaluated by Voigt-Reuss-Hill approximation and according to Poisson’s

Superhydrophobic surface is one of the important strategies for the application of water and ice resistance. In this study, we focused on the nano structure of hydration product itself of cement and superhydrophobic surface was created on hardened cement pastes (HCP) without any additive. The surface microstructures and surface chemical composition of ordinary HCP (O-HCP) and superhydrophobic HCP (S-HCP)

We study the correlation and structural functions of symmetric amphiphilic systems. The systems are modelled by a double Kac potential and their structure is analyzed analytically in the random phase approximation (RPA) of the liquid state theory combined with the hard-sphere (HS) reference system. The microscopic approximation applied to the model yields a theory consistent with the phenomenological

In this article density functional calculations were utilized to determine the characteristics and the enhancement of thermoelectric efficiency of monolayer Si2BN (Si2BNmono) in the presence and absence of biaxial strain. Furthermore, we studied the structural stability and thermoelectric and electronic properties of eight various stacking of the bilayer Si2BN (Si2BNbi). Metallic behavior was observed

RNA molecules play important roles in biological processes, their functions are intimately related to structural dynamics. Elastic network model (ENM) has achieved great success in predicting the large-amplitude collective behavior of proteins. However, for loosely-packed RNA structures, ENM models can not reproduce their dynamics as accurate as the densely-packed ones. In this work, the multiscale

In this paper, a kind of photocatalyst Zn-doped Bi2O2CO3 was prepared by a mixed solvent hydrothermal method and characterized by relevant techniques. Through the optimization of experimental conditions, when nZn: nBi=0.5:1 and pH=9, Zn-doped Bi2O2CO3 had the highest photocatalytic activity, and the degradation rate of methylene blue was 3.1 times higher than that of Bi2O2CO3. According to the free

The dynamics studies of the abstraction and exchange channels of the H + DBr and D + HBr reactions are carried out based on the potential energy surface reported by Li et al. (J. Chem. Phys. 2019, 151: 185102) in the collision energy range from 0.001 to 2.0 eV. The dynamics properties such as reaction probability, integral cross section, differential cross section, the ro-vibrational state distribution

In this paper, we study the electronic structures and electronic transport properties of wide buckled and puckered antimonene nanoribbions (SbNRs) via edge hydrogenation and oxidation by using a first principle method. The calculated results show that the edge passivations play an important role in the band structures of wide buckled and puckered SbNRs. The current-voltage characteristics of buckled

In this research, the effects of initial concentrations on the optical properties of Cadmium Selenide nanostructured thin layers synthesized by the chemical solution deposition method have been investigated. Experimental data showed that the initial concentration controlling during deposition has a remarkable role in the optical band gap energy and thin film configuration. It was found that thin film

The mechanical, thermodynamic, electronic, and optical properties of Na2MoO4 (NMO) and Na2WO4 (NWO) spinels are elaborated by density functional theory (DFT) based full potential augmented plane wave method (FP-LAPW + lo). Our optimized lattice constants for the studied spinels are in good agreement with that obtained experimentally. The enthalpy of formation ensures the thermodynamic stability of

The influence of microwave input power (P) and gas flow rate (F) was compared by analyzing the change of CO2 conversion and energy efficiency with the specific energy input. It was found that the influence of input power and flow rate on CO2 conversion (P > F) is opposite to that on energy efficiency (P < F). When the input power and flow rate were increased in the same proportion from (60 W, 600 mL/min)

Various order parameters have been suggested to characterize the local structure of liquid water in bulk. Characterization the local structure of water molecules in the confined systems by various order parameters is important but still unclear. In this work, a series of popular order parameters are used to analyze the local structure of water molecules in carbon nanotubes (CNTs) by molecular dynamics

The dissociation kinetics of CO2 hydrate are investigated by molecular dynamics (MD) simulation in the presence of thermodynamic inhibitor glycine (5 wt%, 10 wt%, 15 wt%, 20 wt%) and kinetic inhibitor glucose (1.2 wt%, 2.0 wt%, 3.8 wt%). The molecular dynamics simulations are performed at 273.15 K and 3 MPa under the isothermal-isobaric (NPT) ensemble. The configuration, radial distribution functions

First, we have considered the two structures of MoS2: one with the hole as no atom is present in the center of the hexagonal cage termed as 1H-MoS2 and the second one with the presence of an atom at the center of the hexagonal cage is 1T-MoS2. We started the calculation employing generalized gradient approximation (GGA) and modified Becke Johnson (mBJ) within a framework of density functional theory

A Markov chain can be used to model a joint probability density of a sequence, pR1R2...RNx1,x2,..xN, from neighbor pair probability data: pRnRn+1xn|xn+1n=1,2,...N-1, the Rn′s specifying the type of random variable, xn. A Maximum Entropy Principle (MEP) is used to show that, with knowledge of only these neighbor pair probabilities, the Markov chain maximizes entropy. To introduce more information, it

New cyclotriphosphazene compound bearing dioxyphenylcoumarin group (DCP-1) was synthesized from the reactions of 7,8-dihydroxy-3-(4-chlorophenyl)coumarin (3) containing chlorine as a side group at para position with cyclotriphosphazene (DCP). The structures of the compounds were determined using 1H, 13C APT, 31P NMR, FT-IR and elemental analysis spectroscopy methods. The organic layer was deposited

In this work we use the random forest model to predict the glass-forming ability (GFA) of metallic alloys by leveraging a previously published study and dataset. The new model with optimized hyperparameters successfully boosts the prediction accuracy by over 12%. The improvement is primarily attributed to the additional critical features (e.g. mixing entropy and total electronegativity) that has been

Arginine can significantly affect the efficiency of backbone fragmentation of protonated peptides. In the present work, the thermal decomposition mechanisms of singly protonated arginine are investigated by using direct dynamics simulations with PM6-D3 semi-empirical electronic structure theory. For vibrational temperatures of 1500–3000 K, totally 23 reaction channels have been determined, which correspond

The adsorption and decomposition of HMX (1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane) molecule on the MgH2 (1 1 0) crystal surface were investigated by employing the First Principles computation. With the N-NO2 bond of HMX molecule as a reference, 12 possible adsorption configurations were considered that are either perpendicular (V1 ~ V6) or parallel (P1 ~ P6) to the MgH2 (1 1 0) surface. The adsorption

Titanium dioxide have received a much attention for lithium-ion batteries due to safety as anode upon fast and low temperature cycling as well as appropriate stability during insertion and extraction of guest ions. However, TiO2 has low conductivity and sluggish diffusion of Li+. In order to eliminate these shortcomings, reducing of particle size and doping are considered as promising approaches. Herein

The pressure effects on melting temperature and shear modulus of the B1 phase of LiF are investigated based on a semi-empirical approach. We derived analytical expressions of these quantities as functions of pressure. Numerical calculations are performed for LiF up to pressure of 100 GPa. Our work reveals that the melting curve derived from the Simon-Glatzel equation shows a high gradient at pressure

A first principles calculation on the electronic properties of α- and β-UH3 is implemented by using a many-body method merging density functional theory (DFT) with dynamical mean field theory (DMFT). Results show that α- and β-UH3 are both in mixed-valent metallic states with an average occupation of 5f electrons nf about 2.418 and 2.520, respectively, and exhibiting strong valance fluctuation due

We consider dynamics of excitons in branched conducting polymers. An effective model based on the use of quantum graph concept is applied for computing of exciton migration along the branched polymer chain. Condition for the regime, when the transmission of exciton through the branching point is reflectionless is revealed.

We point out why the evolution chose just twenty amino acids which further form proteins and higher cellular structures of molecules in organisms. We use the properties of the loop braid group in the transcription process to define the total physiology for amino acid subunits. We use them to visualize the protein secondary structure in the V3loop, HIV viral glycoprotein, from all possible 64 codons

The study investigates the possible origin of electric field effect on the rate of chemical reactions. The geometry of the considered problem mirrors the shape of surface roughness elements as well as the tip of a scanning tunneling microscope (STM) used to study the peculiarities of chemical reaction in an external electrostatic field. The results show that the actual field near truncated cone acting

Perovskite crystals have shown potential applications in lasers, solar cells and functional electronics. Micron-sized CH3NH3PbBr3 single crystals were fabricated with antisolvent method in this work. The photoluminescence dynamics of perovskite microcrystals were investigated in the temperature range from 77 K to 300 K. The fluorescence intensity of perovskite microcrystals decreases as the temperature

Electronic, magnetic and thermal properties of the NaCrBi1−xPx (x = 0, 0.25, 0.5, 0.75 and 1) compounds have been comprehensively investigated using first principles calculations to examine the effect of substituting P atoms into the Bi positions. The lattice constant reduces according to the P-composition increases. Spin-polarized band structures indicate that all the studied materials are half-metallic

This paper elaborates theoretically the strain and electric field effects on the electronic density of states (DOS) and electronic heat capacity (EHC) of the topological crystalline insulator SnTe (0 0 1) and related alloys. We employ Green’s function calculations for DOS and the Boltzmann approach for EHC. Schottky anomalies are found in EHC based on the entropy analysis. Strain- and electric field-induced