Estimation of Intramolecular Hydrogen-bonding Energy via the Substitution Method

The intramolecular hydrogen-bonding energies for eighteen molecules were calculated based on the substitution method, and compared with those predicted by the cis-trans method. The energy values obtained from two methods are close to each other with a correlation coefficient of 0.96. Furthermore, the hydrogen-bonding energies based on the substitution method are consistent with the geometrical features of intramolecular hydrogen bonds. Both of them demonstrate that the substitution method is capable of providing a good estimation of intramolecular hydrogen-bonding energy.

Estimation of Aqueous Solubility (-lgS_w) of All Polychlorinated Biphenyl (PCB) Congeners by Density Functional Theory and Position of Cl Substitution (NPCS) Method

Optimization calculations of 209 polychlorinated biphenyls （PCBs） were carried out at the B3LYP/6-31G^＊ level. It was found that there is significant correlation between the Cl substitution position and some structural parameters. Consequently, Cl substitution positions were taken as theoretical descriptors to establish a novel QSPR model for predicting –lgSw of all PCB congeners. The model achieved in this work contains four variables, of which r^2 = 0.9527, q^2 = 0.9490 and SD = 0.25 with large t values. In addition, the variation inflation factors （VIFs） of variables in this model are all less than 5.0, suggesting high accuracy of the –lgSw predicting model. And the results of cross-validation test and method validation also show that the model exhibits optimum stability and better predictive capability than that from the AM1 method.

DFT and Position of Cl Substitution (PCS) Methods Studies on n-Octanol/water Partition Coefficients (lgK_(ow)) and Aqueous Solubility (–lgS_w) of All PCDD Congeners

Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables （Na and Nβ）, of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors （VIF） of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods.

A METHOD OF SYNTHESIS OF PHENYL-LACTIC ACID AND SUBSTITUTED PHENYL LACTIC ACIDS

A method for the conversion of α-acetamido-β-substituted phenyl acrylic acid (αtβSPAA)into substituted phenyl lactic acid(SPLA)is described and an improved Clemmensen reduction reagent is used.

A NEW METHOD FOR SYNTHESIS OF O-ISOPROPYL SUBSTITUTED AROMATIC COMPOUNDS

Heteroatom-directed aromatic lithiation reactions used for the regiospecific synthesis of o-isopropyl substituted phenolic and benzyl alcoholic compounds are described.

Thermodynamic Properties for Polybrominated Dibenzothiophenes by Density Functional Theory

The thermodynamic properties of 135 polybrominated dibenzothiophenes （PBDTs） in the gaseous state at 298.15 K and 1.013×10^5 Pa, are calculated using the density functional theory （the B3LYP/6-311G^＊＊） with Gaussian 03. Based on these data, the isodesmic reacflons are designed to calculate the standard enthalpy of formation （△fH^θ） and the standard Gibbs energy of formation （△fG^θ） of PBDTs. The relations of these thermodynamic parameters with the number and positionof bromine subsfituents （NPBS） are discussed, and it is found that there exist good correlations between othermody namic parameters （including heat capacity at constant volume, entropy, enthaipy, free energy, △fH^θ, △fG^θ） and NPBS. Thoe relative stability order of PBDT congeners is proposed theoretically based on the relative magnitude of their △fG^θ. In addition, the values of molar heat capacities at constant pressure （Cp,m） for PBDT c ongelaers are calculated.

Study on numerical simulation of nodular graphite iron microstructure formation

In this paper, the mathematical and physical model was developed based on thermodynamics and solidification theory before the eutectoid transformation of nodular graphite iron occurred. The Local Element Substitute and Magnification Method was brought forward and 3-dimensional numerical simulation program based on the model and the new assistant algorithm was developed and used to calculate the samples. Results of calculation have good agreement with experimental data. To display the microstructure formation during solidification of nodular graphite iron, a 2-dimensional numerical simulation program combined with the result of the 3-dimensional numerical simulation of experimental samples was compiled.

TCP TRAFFIC PERFORMANCE IMPROVING IN LTE-A NETWORKS

This paper presents a novel way to improve Transmission Control Protocol (TCP) performance of the users at the edge areas of the macro cells in Long Term Evolution Advanced (LTE-A) systems. Previous works on improving wireless TCP performance are reviewed and current considerations on TCP in LTE-A are explained. However, those solutions are neither too complex nor limited to some presuppositions which are too restricting for the deployment of LTE-A networks. In this paper a substituted TCP acknowledgement transmission scheme based on Automatic Repeat reQuest (ARQ) information in layer 2 is proposed. The simulation result shows that the proposed method can reduce the delay and improve the throughput of the edging users of the cell, as well as reducing radio resources in LTE-A macro cells.

A fast integration method for translating-pulsating source Green＇s function in Bessho form

The singularities and oscillatory performance of translating-pulsating source Green＇s function in Bessho form were analyzed. Relative numerical integration methods such as Gaussian quadrature rule, variable substitution method （VSM）, and steepest descent integration method （SDIM） were used to evaluate this type of Green＇s function. For SDIM, the complex domain was restricted only on the 0-plane. Meanwhile, the integral along the real axis was computed by use of the VSM to avoid the complication of a numerical search of the steepest descent line. Furthermore, the steepest descent line was represented by the B-spline function. Based on this representation, a new self-compatible integration method corresponding to parametric t was established. The numerical method was validated through comparison with other existing results, and was shown to be efficient and reliable in the calculation of the velocity potentials for the 3D seakeeping and hydrodynamic performance of floating struc- tures moving in waves.

Structural Nonlinear Flutter Characteristics Analysis for an Actuator-fin System with Dynamic Stiffness

The flutter characteristics of an actuator-fin system are investigated with structural nonlinearity and dynamic stiffness of the electric motor. The component mode substitution method is used to establish the nonlinear governing equations in time domain and frequency domain based on the fundamental dynamic equations of the electric motor and decelerator. The existing describing function method and a proposed iterative method are used to obtain the flutter characteristics containing preload freeplay nonlinearity when the control command is zero. A comparison between the results of frequency domain and those of time domain is studied. Simulations are carried out when the control command is not zero and further analysis is conducted when the freeplay angle is changed. The results show that structural nonlinearity and dynamic stiffness have a significant influence on the flutter characteristics. Limit cycle oscillations （LCOs） are observed within linear flutter boundary. The response of the actuator-fin system is related to the initial disturbance. In the nonlinear condition, the amplitude of the control command has an influence on the flutter characteristics.

Recent Progresses of UV Nonlinear Optical Materials

Ultraviolet(UV)nonlinear optical(NLO)crystal materials are hailed as the"chip"of the optoelectronic industry for they play a unique and crucial role in many newly developed scientific and technological applications.At present,due to the relatively single frequency doubling gene types of traditional NLO materials,the service performance of UV NLO materials is fundamentally restricted.Therefore,there is an urgent need to develop new synthesis methods,search for novel functional groups,expand new UV NLO materials systems,screen new high-performance crystals,and then break through performance bottlenecks.Herein,we review the recent progresses on UV NLO crystal materials.Furthermore,we prospect that these recently developed approaches will continuously extend their advantages in developing superior UV NLO materials in the near future.

Metal-free synthesis of substituted phenols from arylboronic acids in water at room temperature

A convenient,efficient and practical metal-free method for the synthesis of substituted phenols from arylboronic acids has been developed.The protocol uses hydrogen peroxide as a hydroxylating agent ammonium bicarbonate as an additive,and the reactions were conveniently performed in water at room temperature.The method shows an excellent tolerance of functional groups,so it will find a wide variety of applications in academic and industrial research.