Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations

Third-order nonlinear optical (NLO) materials have broad application prospects in high-density data storage, optical computer, modern laser technology, and other high-tech industries. The structures and frequencies of Dinaphtho[2,3-b:2’,3’-d]thiophene-5,7,12,13-tetraone (DNTTRA) and its 36 derivatives containing azobenzene were calculated by using density functional theory B3LYP and M06-2X methods at 6-311++g(d, p) level, respectively. Besides, the atomic charges of natural bond orbitals (NBO) were analyzed. The frontier orbitals and electron absorption spectra of A-G5 molecule were calculated by TD-DFT (TD-B3LYP/6-311++g(d, p) and TD-M06-2X/6-311++g(d, p)). The NLO properties were calculated by effective finite field FF method and self-compiled program. The results show that 36 molecules of these six series are D-π-A-π-D structures. The third-order NLO coefficients γ (second-order hyperpolarizability) of the D series molecules are the largest among the six series, reaching 107 atomic units (10-33 esu) of order of magnitude, showing good third-order NLO properties. Last, the third-order NLO properties of the azobenzene ring can be improved by introducing strong electron donor groups (e.g. -N(CH3)2 or -NHCH3) in the azobenzene ring, so that the third-order NLO materials with good performance can be obtained.

龙首二级面板堆石坝三维真非线性地震反应分析和评价

基于土石料三维粘弹塑性动力本构模型,并采用新型三维各向异性有厚度薄单元来模拟面板和堆石的接触面特性,建立了高面板堆石坝地震反应分析的三维真非线性动力分析方法。利用坝料动力特性的大型三轴试验成果,分析计算了龙首二级(西流水)面板堆石坝的地震反应,主要包括加速度反应、堆石体应力反应及坝体单元抗震安全系数、面板应力反应和变形及接缝位移、高趾墙动力反应等。为大坝的抗震设计提供了有力的技术依据。

A three-dimensional coupled numerical model of nonlinear waves in a harbor

A 3-D time-domain numerical coupled model for nonlinear waves acting on a ship in a harbor has been developed in the present study.The whole domain is divided into the inner domain and the outer domain.The inner domain is the area around the ship,where the flow is expressed by the Laplace equation and numerically solved by the finite element method.The other area is the outer domain,where the flow is described by the higher-order Boussinesq equations and numerically solved by the finite difference method.The matching conditions on the interfaces between the inner domain and the outer domain,the procedure of coupled solution,the length of common domain and the mesh generation in the inner domain are discussed in detail.The other coupled model with the flow in the inner domain governed by the simplified linear Euler equations and relevant physical experiment are adopted to validate the present coupled model,and it is shown that the numerical results of the present model agree with the experimental data,so the present model can be used for the study on the effect of nonlinear waves acting on a fixed ship in a large area and provide a reference for the time-domain simulation of nonlinear wave forces on an arbitrary object in a large harbor and the 3-D district computation in the future.

高心墙堆石坝的极限抗震能力研究

针对强震区高心墙堆石坝的特点,在对高土石坝进行三维真非线性有效应力地震反应分析的基础上,提出了一套高土石坝极限抗震能力的研究方法。结合两河口工程,从稳定、变形、防渗体安全等方面对两河口高心墙堆石坝的极限抗震能力进行了研究和分析。根据坝坡稳定性、地震残余变形、液化可能性、单元抗震安全性及防渗体安全等多角度的评价结果,初步认为两河口高心墙堆石坝的极限抗震能力为0.45g^0.50g。

Application of the hybrid RANS/LES method on the hydraulic dynamic performance of centrifugal pumps

The nonlinear hybrid RANS/LES method has been developed considering the simulation efficiency and accuracy to simulate the hydraulic dynamic characteristics of the centrifugal pump. It has been proved that the nonlinear hybrid RANS/LES method could effectively capture the unsteady flow structure and pressure pulsation in 2?D centrifugal pumps. To further investigate the hydraulic dynamic performance of a redesigned 3-D-gap drainage centrifugal pump, the nonlinear hybrid RANS/LES method is employed. Both numerical simulation and experimental results show that the hydraulic performance and pressure pulsation characteristics of the 3-D-gap drainage impeller centrifugal pump are significantly enhanced.

Formulation of elastic multi-structures

Based on the creative and groundbreaking work done by Feng and Shi, some further work has been carried out comprehensively by the first author on the formulation of elastic multi-structures. The main contribution of this paper can be summarized as follows: The work of Feng and Shi has been extended to an elastic multi-structures with nonlinear structural element: shell in both linear and nonlinear case. Three general combinations of multi-structures have been formulated, that is, Case 1: linear elements of 3-D body, 1-D bar/beam, 2-D plates and 2-D shell; Case 2: nonlinear elements of 3-D body, 1-D bar/beam, 2-D plates and 2-D shell; and Case 3: the linear-nonlinear mix problem of 3-D body (nonlinear), 1-D bar/beam (linear), 2-D plates (linear) and 2-D shell (linear). From the investigation, it has proved that the higher dimensional element will have a strong influence on the lower one with the inner linkage boundaries, and also proved that solution uniqueness of elastic multi-structures is different from a single 3-D body.