QSAR of Estrogen of Bisphenol A with 3D Vector of Atomic Property Correlation

Considering atomic property vector and atomic correlative function, the 3-dimensional structural vector of atomic property correlation （3D-VAPC）, a novel descriptor,is defined to characterize a 3-dimensional molecular structure by introducing self-adaptability regulation mechanism and the idea of orientating to customers. Characterizing the structures of 25 bisphenol A compounds by this vector, the QSAR models of three kinds of estrogen activities （ER affinities, gene induction and cell proliferation） have high multiple correlation coefficient （Rcum^2=0.933, 0.813, 0.959） and cross verification coefficient （Qcum^2=0.847, 0.953, 0.798） by support vector machine （SVM）, which suits for nonlinear circumstances. The above results show that the models successfully express the correlation between structure and three kinds of estrogen activities. Therefore, 3D-VAPC exactly reflects the molecular structural information and SVM method correctly describes the correlation between information and property of the compounds.

THE CORRELATION BETWEEN ZrO_2 PHASE AND ITS CATALYTIC PROPERTY

In this letter, the preparation of three ZrO2 phases has beed briefly described and their catalytic results have been presented for CO hydrogenation to olefin. These catalysts had a good selectivity for light olefin. Monoclinic ZrO2 catalyst had a high selectivity for isobutene, while the other phase catalysts had not

Study correlation vortices in the near-field of partially coherent vortex beams diffracted by an aperture

We have derived the analytical expression of the electric cross-spectral density in the near- field of partially coherent vortex beams diffracted by an aperture. Taking the Caussian Schell-model vortex beam as a typical example of partially coherent vortex beams, the spatial correlation properties and correlation vortices in the near-field of partially coherent vortex beams diffracted by a rectangle aperture are studied. It is shown that the off-axis displacement, spatial degree of coherence parameter, propagation distance, and the opening factor of the aperture affect the spectral degree of coherence and positions of correlation vortices. With the optimization algorithm, we obtain the symmetric distributing coherent vortex.

A generalized set of correlations for plus fraction characterization

The importance of accurate determination of the critical properties of plus fractions in prediction of phase behaviour of hydrocarbon mixtures by equations of state is well known in the petroleum industry. It has been stated in various papers （Elsharkawy, 2001） that using the plus fraction as a single group in equation of state calculations reduces the accuracy of the results. However in this work it has been shown that using the proper values of critical temperature and pressure for the plus fraction group can estimate the properties of hydrocarbon mixtures, and they are accurate enough to be used in reservoir engineering and enhanced oil recovery calculations. In this paper, a new method is proposed for calculating the critical properties of plus fractions of petroleum fluids. One can use this method either in predicting critical pressure and temperature of single carbon numbers （SCNs） after the splitting process or in predicting critical pressure and temperature of the plus fraction as a single group. A comparison study is performed against Riazi-Daubert correlation （Riazi and Daubert, 1987） and Sancet correlations （Sancet, 2007） for 25 oil samples taken from 14 fields from southwest Iran. The results indicate the superiority of the proposed method to the Riazi-Daubert and Sancet correlations.

Review on the Relationship Between Liquid Aerospace Fuel Composition and Their Physicochemical Properties

The development of advanced air transportation has raised new demands for high-performance liquid hydrocarbon fuels.However,the measurement of fuel properties is time-consuming,cost-intensive,and limited to the operating conditions.The physicochemical properties of aerospace fuels are directly infl uenced by chemical composition.Thus,a thorough investigation should be conducted on the inherent relationship between fuel properties and composition for the design and synthesis of high-grade fuels and the prediction of fuel properties in the future.This work summarized the eff ects of fuel composition and hydrocarbon molecular structure on the fuel physicochemical properties,including density,net heat of combustion(NHOC),low-temperature fl uidity(viscosity and freezing point),fl ash point,and thermal-oxidative stability.Several correlations and predictions of fuel properties from chemical composition were reviewed.Additionally,we correlated the fuel properties with hydrogen/carbon molar ratios(n H/C)and molecular weight(M).The results from the least-square method implicate that the coupling of H/C molar ratio and M is suitable for the estimation of density,NHOC,viscosity and eff ectiveness for the design,manufacture,and evaluation of aviation hydrocarbon fuels.

Effect of substitution group on dielectric properties of 4H-pyrano [3,2-c] quinoline derivatives thin films

The AC electrical conductivity and dielectrical properties of 2-amino-6-ethyl-5-oxo-4-（3-phenoxyphenyl）-5,6-dihydro-4H-pyrano[3, 2-c]quinoline-3-carbonitrile（Ph-HPQ） and 2-amino-4-（2-chlorophenyl）-6-ethyl-5-oxo-5,6-dihydro-4H-pyrano [3, 2-c] quinoline-3-carbonitrile（Ch-HPQ） thin films were determined in the frequency range of 0.5 k Hz–5 MHz and the temperature range of 290–443 K. The AC electrical conduction of both compounds in thin film form is governed by the correlated barrier hopping（CBH） mechanism. Some parameters such as the barrier height, the maximum barrier height, the density of charges, and the hopping distance were determined as functions of temperature and frequency. The phenoxyphenyl group has a greater influence on those parameters than the chlorophenyl group. The AC activation energies were determined at different frequencies and temperatures. The dielectric behaviors of Ph-HPQ and Ch-HPQ were investigated using the impedance spectroscopy technique. The impedance data are presented in Nyquist diagrams for different temperatures. The Ch-HPQ films have higher impedance than the Ph-HPQ films. The real dielectric constant and dielectric loss show a remarkable dependence on the frequency and temperature. The Ph-HPQ has higher dielectric constants than the Ch-HPQ.

Metal–ligand interfaces for well-defined gold nanoclusters

Ligand engineering for well-defined gold nanoclusters(Au NCs) is getting more extensive attention. Organizing the Au-ligand interfaces on gold NCs can achieve the structural and functional control. This review focuses on the Au-ligand interfaces including gold-phosphorus(Au-P), gold-sulfur(Au-S), gold-selenium(Au-Se), gold-carbon(Au-C), and gold-nitrogen(Au-N), derived from the bonding between Au atoms and the different ligands(e.g., organic phosphine, thiolate, selenolate, alkynyl,n-heterocyclic carbene and nitrogenous ligands). The formation mechanism of Au-ligand interfaces is well discussed. In addition, the effects of Au-ligand interfaces on the stability, optical property, and catalysis are also presented. We hope the advances in this research area can boost the development of Au NC sciences.

Uncertainties of critical temperatures based on higher-order fluctuations of the largest fragment charge

The new signature of liquid-gas phase transition has been well indicated by the higher-order fluctuations of the largest fragment charge,but the uncertainties of critical temperatures based on this signature have not been revealed.This study extracts the critical temperatures of liquid-gas phase transition in nuclear reactions and investigates their uncertainties.Utilizing the isospin-dependent quantum molecular dynamics model in conjunction with the statistical model GEMINI enables us to describe the dynamical path from the initial to the final state.An isotope thermometer and a quantum fluctuation thermometer are employed to extract the nuclear temperature.The higher-order fluctuations of the largest fragment charge and critical temperatures are studied in^(124)Sn+^(120)Sn collisions ranging from 400 to 1000 MeV/nucleon and^(124)Sn+AZ collisions at 600 MeV/nucleon.Observations revealed that the pseudo-critical point is robustly indicated by the higher-order fluctuations of the largest fragment charge.The critical temperatures extracted by the isotope thermometer are relatively consistent,with an uncertainty of 15%,while those obtained by the quantum fluctuation thermometer are heavily influenced by the incident energy and mass number of target nuclei.The excitation energy E∗and bound charge Zbound are used for event-sorting.These two ensembles represent the statistical properties of the initial and final states of the system,respectively.The initial-final correlations of statistical properties might lead to two phenomena.First,the size distribution of the largest fragment at the pseudo-critical point based on the Zbound ensemble is wide,while that based on E∗ensemble exhibits bimodality,which is a typical characteristic in the liquid-gas coexistence of a finite system.Second,the temperature at the pseudo-critical point based on the Zbound ensemble is higher than that based on the E∗ensemble.Furthermore,the projectile-like system exhibits a significant dynamical effect in its evolution path from the initial to final state,closely associated with the fluctuation of critical temperature.

Importance of Modeling Heterogeneities and Correlation in Reservoir Properties in Unconventional Formations: Examples of Tight Gas Reservoirs

We present lithofacies classifications for a tight gas sandstone reservoir by analyzing hierarchies of heterogeneities.We use principal component analysis(PCA)to overcome the two level of heterogeneities,which results in a better lithofacies classification than the traditional cutoff method.The classical volumetric method is used for estimating oil/gas in-place resources in the petroleum industry since its inception is not accurate because it ignores the heterogeneities of and correlation between the petrophysical properties.We present the importance and methods of accounting for the heterogeneities of and correlation between petrophysical properties for more accurate hydrocarbon volumetric estimations.We also demonstrate the impacts of modeling the heterogeneities and correlation in porosity and hydrocarbon saturation for hydrocarbon volumetric estimations with a tight sandstone gas reservoir.Furthermore,geoscientists have traditionally considered that small-scale heterogeneities only impact subsurface fluid flow,but not impact the hydrocarbon resource volumetric estimation.We show the importance of modeling small-scale heterogeneities using fine cell size in reservoir modeling of unconventional resources for accurate resource assessment.

DESI Legacy Imaging Surveys Data Release 9:Cosmological constraints from galaxy clustering and weak lensing using the minimal bias model

We present a tentative constraint on cosmological parameters Ω_(m) and σ_(8) from a joint analysis of galaxy clustering and galaxygalaxy lensing from DESI Legacy Imaging Surveys Data Release 9(DR9),covering approximately 10000 square degrees and spanning the redshift range of 0.1 to 0.9.To study the dependence of cosmological parameters on lens redshift,we divide lens galaxies into seven approximately volume-limited samples,each with an equal width in photometric redshift.To retrieve the intrinsic projected correlation function w_(p)(r_(p))from the lens samples,we employ a novel method to account for redshift uncertainties.Additionally,we measured the galaxy-galaxy lensing signal ΔΣ(r_(p))for each lens sample,using source galaxies selected from the shear catalog by applying our Fourier Quad pipeline to DR9 images.We model these observables within the flatΛCDM framework,employing the minimal bias model.To ensure the reliability of the minimal bias model,we apply conservative scale cuts:r_(p)>8 and 12 h^(-1)Mpc,for w_(p)(r_(p))and ΔΣ(r_(p)),respectively.Our findings suggest a mild tendency that S_(8)=σ_(8)√Ω_(m)/0.3increases with lens redshift,although this trend is only marginally significant.When we combine low redshift samples,the value of S8is determined to be 0.84±0.02,consistent with the Planck results but significantly higher than the 3×2 pt analysis by 2-5σ.Despite the fact that further refinements in measurements and modeling could improve the accuracy of our results,the consistency with standard values demonstrates the potential of our method for more precise and accurate cosmology in the future.