Microscopic Theory of the Thermodynamic Properties of Sr_3Ru_2O_7

The thermodynamic properties of the bilayer ruthenate compound Sr3Ru2O7 at very low temperatures are inves- tigated by using a tight-binding model yielding the realistic band structure combined with the on-site interactions treated at the mean-field level. We find that both the total density of states at the Fermi energy and the entropy exhibit a sudden increase near the critical magnetic field for the nematic phase, echoing the experimental find- ings. A new mechanism to explain the anisotropic transport properties is proposed based on scatterings at the anisotropic domain boundaries. Our results suggest that extra cares are necessary to isolate the contributions due to the quantum criticality from the band structure singularity in Sr3Ru2O7.

Theoretical Study on the Optical Properties for 2,7- and 3,6-Linked Carbazole Trimers by Time-dependent Density Functional Theory

Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential （IP） and electron affinity （EA） of 2,7- and 3,6-1inked carbazole trimers, two conjugated oligomcrs with different linkages of carbazole, were studicd by the density functional theory with Becke-Lee-Young-Parr composite exchange correlation functional （B3LYP）. The absorption spectra of these compounds were also investigated by time-dependent density functional theory （TD-DFT） with 6-3 IG＊ basis set. The calculated results indicated that the HOMO and LUMO of the 2,7- and 3,6-1inked carbazole trimers are both slightly destabilized on going from methyl substitution to sec-butyl substitution. Both IP and EA exhibit their good hole-transporting but poor electronaccepting ability. The presence of alkyl groups on the nitrogen atoms does not affect the intra-chain electronic delocalization along the molecular frame. Thus no significant effect on the band gap and absorption spectra of compounds has been found.

MULTIPLE SCATTERING THEORY OF EFFECTIVE MECHANICAL PROPERTIES OF INHOMOGENEOUS MEDIA

The rate of hydrothermal reaction of SiO_2 and/or A1_2O_3 in the system of CaO-Al_2O_3-SiO_2-H_2O at 200℃ and the factors which influence the reactions are investigated by determining the reaction ratio.The rate of reactions depends on the reactive activities of raw materials, initial composition of mixture and relative activity of SiO_2 and A12O3. The hydrothermal reaction can be accelerated by sodium hydroxide,in the case of silica,which has low activity, this is quite obvious.

Structures, stabilities, and electronic properties of F-doped Sin （n=1～12） clusters：Density functional theory investigation

The geometries, stabilities, and electronic properties of FSin （n=1～12） clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO–LUMO （highest occupied molecular orbital–lowest unoccupied molecular orbital） gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters.

Effective Field Theory Techniques Applied to the Properties of the Axion

We utilize the effective field theory approach to study the properties of the axion. In particular, with s as well as u and d quarks regarded to be relatively light we derive a formula for the mass of the axion; a rough estimate of the rate for its dominant decay mode at low energy is also carried out.

An improved association-mining research for exploring Chinese herbal property theory: based on data of the Shennong's Classic of Materia Medica

Knowledge Discovery in Databases is gaining attention and raising new hopes for traditional Chinese medicine （TCM） researchers. It is a useful tool in understanding and deciphering TCM theories. Aiming for a better understanding of Chinese herbal property theory （CHPT）, this paper performed an improved association rule learning to analyze semistructured text in the book entitled Shennong＇s Classic of Materia Medica. The text was firstly annotated and transformed to well-structured multidimensional data. Subsequently, an Apriori algorithm was employed for producing association rules after the sensitivity analysis of parameters. From the confirmed 120 resulting rules that described the intrinsic relationships between herbal property （qi, flavor and their combinations） and herbal efficacy, two novel fundamental principles underlying CHPT were acquired and further elucidated： （1） the many-to-one mapping of herbal efficacy to herbal property; （2） the nonrandom overlap between the related efficacy of qi and flavor. This work provided an innovative knowledge about CHPT, which would be helpful for its modern research.

Factors influencing pore-pressure prediction in complex carbonates based on effective medium theory

A calculation model based on effective medium theory has been developed for predicting elastic properties of dry carbonates with complex pore structures by integrating the Kuster-Toksǒz model with a differential method.All types of pores are simultaneously introduced to the composite during the differential iteration process according to the ratio of their volume fractions.Based on this model,the effects of pore structures on predicted pore-pressure in carbonates were analyzed.Calculation results indicate that cracks with low pore aspect ratios lead to pore-pressure overestimation which results in lost circulation and reservoir damage.However,moldic pores and vugs with high pore aspect ratios lead to pore-pressure underestimation which results in well kick and even blowout.The pore-pressure deviation due to cracks and moldic pores increases with an increase in porosity.For carbonates with complex pore structures,adopting conventional pore-pressure prediction methods and casing program designs will expose the well drilling engineering to high uncertainties.Velocity prediction models considering the influence of pore structure need to be built to improve the reliability and accuracy of pore-pressure prediction in carbonates.

Structure and magnetic properties of Osn （n=11～22） clusters

The structure and magnetic properties of Osn （n=11～22） clusters are systematically studied by using density functional theory （DFT）. For each size, the average binding energy per atom, the second-order differences of total energies and the highest occupied molecular orbital （HOMO）–the lowest unoccupied molecular orbital （LUMO） gaps are calculated to analyze the stability of the cluster. The structures of Os14 and Os18 clusters are based on a close-packed hexagonal structure, and they have maximum stabilities, so n=14, 18 are the magic numbers. The 5d electrons play a dominant role in the chemical reaction of Osn clusters. The magnetic moments of Osn clusters are quenched around n=12, and when n=18～22 the value approximates to zero, due to the difference of electron transfer.

Tunable Electronic and Magnetic Properties from Structure Phase Transition of Layered Vanadium Diselenide

The atomic geometry, structure stability, electronic and magnetic properties of VSe2 were systematically investigated based on the density functional theory（DFT）. Varying from 3D to 2D four VSe2 structures, bulk 2H-VSe2 and 1T-VSe2, monolayer H-VSe2 and T-VSe2 are all demonstrated as thermodynamically stable by lattice dynamic calculations. More interestingly, the phase transition temperature is dramatically different due to the lattice size. Finally, owing to different crystal structures, H-VSe2 is semimetallic whereas T-VSe2 is totally metallic and also they have different magnetic moments. Our main argument is that being exfoliated from bulk to monolayer, 2H-VSe2 transforms to T-VSe2, accompanied by both semimetallic-metallic transition and dramatic magnetic moment variation. Our calculations provide a novel structure phase transition and an efficient way to modulate the electronic structure and magnetic moment of layered VSe2, which suggests potential applications as high-performance functional nanomaterial.

Pressure Effect on Elastic and Lattice Dynamic Properties of Beryllium Selenide from First Principles

The lattice dynamic, elastic, and thermodynamic properties of Be Se were investigated with first principles calculations. The phase transition pressure from the zinc blende（B3） to the nickel arsenide（B8） structure of Be Se was determined. The elastic stability analysis suggests that the B3 structure Be Se is mechanically stable in the applied pressure range of 0-50 GPa. Our lattice dynamic calculations show that the B3 structure is lattice dynamically stable under high pressure. Within the quasiharmonic approximation, the thermodynamic properties including the constant volume heat capacity and constant pressure heat capacity are predicted.

Structural, Electronic and Optical Properties of Te-Doped GaAs Nanowires： the First Principles Study

The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te energetically prefers to substitute the core Ga（Ef = 0.4111 eV） under As-rich conditions of Ga As nanowires, while on surface, the single Te tends to substitute the surface As site. With increasing the Te concentration, the favorable substitution sites are 2Te–Ga–A and 3Te–Ga–D. Thus, the stability of the structure of the electronic structure and optical properties are discussed.

Structures and electrical properties of pure and vacancy-included ZnO NWs of different sizes

The structures and electronic properties of ZnO nanowires（NWs） of different diameters are investigated by employing the first-principles density functional theory. The results indicate that the oxygen vacancy（VO） exerts a more evident influence on the band gap of the ZnO NWs. However, the effect will be weakened with the increase of the diameter. In addition, the energy band shifts downward due to the existence of VOand the offset decreases with the reduction of the VOconcentration. As the concentration of surface Zn atoms decreases, the conduction band shifts downward, while 2p electrons are lost in the oxygen vacancy, resulting in the split of valence band and the formation of an impurity level. Our findings agree well with the previous observations and will be of great importance for theoretical research based on ZnO NWs.

Forced vibration analysis of nano-composite rotating pressurized microbeam reinforced by CNTs based on MCST with temperature-variable material properties

In this study, free and forced vibration analysis of nano-composite rotating pressurized microbeam reinforced by carbon nanotubes （CNTs） under magnetic field based on modify couple stress theory （MCST） with temperature-variable material propertiesis presented. Also, the boundary conditions at two ends of nano-composite rotating pressurized microbeam reinforced by CNTs are considered as simply supported. The governing equations are obtained based on the Hamilton＇s principle and then computed these equations by using Navier＇s solution. The magnetic field is inserted in the thickness direction of the nano-composite microbeam. The effects of various parameters such as angular velocity, temperature changes, and pressure between of the inside and outside, the magnetic field, material length scale parameter, and volume fraction of nanocomposite microbeam on the natural frequency and response systemare studied. The results show that with increasing volume fraction of nano-composite microbeam, thickness, material length scale parameter, and magnetic fields, the natural frequency increases. The results of this research can be used for optimization of micro-structures and manufacturing sensors, displacement fluid, and drug delivery.

Study of magnetic and optical properties of Zn1-xTMxTe(TM = Mn,Fe,Co,Ni) diluted magnetic semiconductors：First principle approach

We present structural,magnetic and optical characteristics of Zn_（1-x）TM_xTe（TM = Mn,Fe,Co,Ni and x = 6.25%）,calculated through Wien2 k code,by using full potential linearized augmented plane wave（FP-LAPW） technique.The optimization of the crystal structures have been done to compare the ferromagnetic（FM） and antiferromagnetic（AFM） ground state energies,to elucidate the ferromagnetic phase stability,which further has been verified through the formation and cohesive energies.Moreover,the estimated Curie temperatures T_c have demonstrated above room temperature ferromagnetism（RTFM） in Zn_（1-x）TM_xTe（TM =Mn,Fe,Co,Ni and x= 6.25%）.The calculated electronic properties have depicted that Mn- and Co-doped ZnTe behave as ferromagnetic semiconductors,while half-metallic ferromagnetic behaviors are observed in Fe- and Ni-doped ZnTe.The presence of ferromagnetism is also demonstrated to be due to both the p-d and s-d hybridizations between the host lattice cations and TM impurities.The calculated band gaps and static real dielectric constants have been observed to vary according to Penn＇s model.The evaluated band gaps lie in near visible and ultraviolet regions,which make these materials suitable for various important device applications in optoelectronic and spintronic.

Theoretical Studies on the Molecular Structures and Thermodynamic Properties of Polychlorinated Fluoranthenes

DFT-B3LYP/6-311G＊＊ method has been used to optimize molecular geometric structures of 527 polychlorinated fluoranthene（PCFRT） congeners and calculate their thermo-dynamic properties in the ideal gas state,such as heat capacity at constant volume（Cv）,entropy（S）,standard enthalpy of formation（ΔfH） and standard Gibbs free energy of formation（ΔfG）.The relations of Cv,S,ΔfH and ΔfG with the number and position of chlorine atoms have also been explored,from which the relative stability of PCFRT congeners was theoretically proposed according to the magnitude of the relative standard Gibbs free energy of formation（Δr,fG）.It was found that some of the PCFRT isomers are in a nonplanar configuration and there are intramolecular Cl…Cl weak interactions in some of the isomers.With increasing the number of chlorine atoms,the values of ΔfH and ΔfG of the most stable PCFRT isomers decrease initially and then increase.The values of ΔfH and ΔfG of PCFRT congeners with the same number of chlorine atoms show a strong dependence on the positions of chlorine atoms.The relative thermodynamic stability of PCFRT isomers is determined mainly by intramolecular adjacent Cl…Cl nuclear repulsive interaction between Cl atoms at two different six-membered rings.Most PCFRT congeners are easier to form thermodynamically than their parent compound.

Bandgap engineering to tune the optical properties of Be_xMg_(1-x)X(X=S, Se, Te) alloys

Structural, electronic, and optical properties of alloys BexMgl-xX （X = S, Se, Te） in the assortment 0 〈 x 〈 1 were theoretically reported for the first time in zinc-blende （ZB） phase. The calculations were carried out by using full-potential linearized augmented plane wave plus local orbitals （FP-LAPW＋lo） formalism contained by the framework of density functional theory （DFT）. Wu--Cohen （WC） generalized gradient approximation （GGA）, based on optimization energy, has been applied to calculate these theoretical results. In addition, we used Becke and Johnson （mBJ-GGA） potential, modified form of GGA functional, to calculate electronic structural properties up to a high precision degree. The alloys were composed with the concentrations x = 0.25, 0.5, and 0.75 in pursuance of ＇special quasi-random structures＇ （SQS） approach of Zunger for the restoration of disorder around the observed site of alloys in the first few shells. The structural parameters have been predicted by minimizing the total energy in correspondence of unit cell volume. Our alloys established direct band gap at different concentrations that make their importance in optically active materials. Furthermore, density of states was discussed in terms of the contribution of Be and Mg s and chalcogen （S, Se, and Te） s and p states and observed charge density helped us to investigate the bonding nature. By taking into consideration of immense importance in optoelectronics of these materials, the complex dielectric function was calculated for incident photon energy in the range 0--15 eV.

Theoretical calculations of structural, electronic, and elastic properties of CdSe_(1-x)Te_x:A first principles study

The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_（1-x）Te_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA ＋ U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure Cd Se and Cd Te binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.

Discovery of the relationship between bitter taste and bitter flavor (efficacy) based on hTAS2Rs

Objective:To explore the relationship between bitter taste and bitter flavor(efficacy),their character-istics were analyzed at the target and pharmacodynamic points.Methods:Compounds with bitter receptor activity were obtained by high-throughput screening models of the human bitter taste receptors(hTAS2Rs),which were used to analyze bitter taste.The efficacy of anti-asthma medications was used as an example to research bitter flavor(efficacy).The pharmacological effects of bitter taste and bitter flavor(efficacy)were classified according to the functional modules.The coverage for the same targets or pharmacological effects in the overall protein interaction network(PIN)of bitter taste and bitter flavor(efficacy)was analyzed to reveal their relationship.The effect of the compound polydatin with anti-asthma activation on hTAS2R14 was studied to verify the reliability of the aforementioned idea.Results:A total of 121 Chinese materia medica(CMM)compounds that activate hTAS2R10,hTAS2R14,and hTAS2R49 were obtained.The analysis results indicated that 108 same targets for bitter taste and bitter flavor(efficacy)were obtained,accounting for 13.9%in the PIN of bitter taste and 72.5%in the PIN of bitter flavor(efficacy).The pharmacological effects shared by bitter taste and bitter flavor(efficacy)accounted for 79%of the PIN of bitter taste and 81%of the PIN of bitter flavor(efficacy).The activating effect of the anti-asthma compound polydatin on hTAS2R14 was dose-dependent with EC 50 of 4.3 m M.Conclusion:In this study,the relationship between bitter taste and bitter flavor(efficacy)has been demonstrated from the target and pharmacodynamic points,which are based on hTAS2Rs and anti-asthma effect.Bitter taste and bitter flavor(efficacy)exhibited a high correlation.This study provides a theoretical and scientific basis for the hypothesis that“the property theory of CMM is the clinical pharmacodynamics of CMM.”

Theoretical Study on the Structures,Spectra and Thermodynamic Property of Herbicidal Monosulfuron

The structure optimization and frequency calculation have been carried out at the B3LYP/6-31G＊ level towards herbicidal monosulfuron using density functional theory.The computed results showed that the intramolecular hydrogen bond N-H…N can stabilize the molecule.IR spectra,Raman spectra and thermodynamic properties under different temperatures were also obtained.The first vertical excited state electronic transition energy was calculated by time-dependent density function theory,and absorption wavelength of the lowest energy excitation was obtained at 339.59 nm,belonging to the near UV.These results provided the basis for studies on compound＇s structure-activity relationship.

Chiroptical properties of artemisinin and artemether investigated using time-dependent density functional theory

Chiroptical properties including electronic circular dichroism（ECD） and optical rotatory dispersion（ORD） of artemisinin and artemether have been fully studied using quantum-chemical calculation based on time-dependent density functional theory.Both theoretical ECD and ORD of these two compounds were in good match with the experimental data.ECD spectrum of artemether could be totally attributed to the peroxide group,and that of artemisinin was an overlay of contribution from δ-lactone and peroxide moieties,which leading to a positive maximum at 260 nm.Our results showed that peroxide group could produce a broad ECD band in the far-UV region originated from electron transitions of HOMO →LUMO,HOMO-1 →LUMO and HOMO-2 →LUMO in the case of artemether.This work provided a theoretical interpretation of the ECD behavior of peroxide bond.