V型稠密介质中脉宽对超短脉冲和频谱及其CEP依赖性的影响

利用不含慢变包络近似和旋波近似的全波Maxwell-Bloch方程组的数值解,研究脉宽对稠密V型三能级原子介质中超短激光脉冲和频谱及其载波包络位相(CEP)依赖性的影响.结果表明:脉宽较小时,脉冲分裂数目少,频谱较宽,高频部分显著,CEP的变化对脉冲及频谱的影响较大,尤其对子脉冲间的时间间隔及频谱高频部分强度大小的影响更为显著;随着脉宽的增大,脉冲分裂数目增多,频谱宽度变窄,高频部分强度明显降低,CEP的变化对脉冲及频谱的影响减弱.     

One- and two-photon absorption properties of two metalloporphyrin complexes

The linear and nonlinear optical properties of two metalloporphyrin complexes formed by the complementary coordination of central zinc or magnesium ions to the ligand 5, 10, 15-tri-(p-tolyl)-20-phenylethynylporphyrin are theoretically investigated by using the analytic response theory at the density functional theory level. The results indicate that the studied complexes present more symmetric geometry structures than the ligand. The charge-transfer states of the two complexes in the lower energy region are all almost degenerate but those of the ligand are well separated. The ratio of the two-photon absorption cross sections of the ligand, zinc-porphyrin and magnesium-porphyrin complexes is 1.0:1.5:1.8, demonstrating that the two-photon absorption capability can be greatly increased when the ligand is coordinated with a metal ion. Moreover, several physical micro-mechanisms including electron transitions and intramolecular charge-transfer processes are discussed to explore the differences in optical property between the ligand and two complexes.     

HIV-1蛋白酶与抑制剂作用的结合自由能计算

HIV-1蛋白酶是治疗艾滋病的重要靶标酶之一. 采用分子动力学模拟, 运用MM-PBSA方法计算了HIV-1蛋白酶与三个抑制剂BE4, BE5和BE6的结合自由能, 结果表明抑制剂P₁/ 位置的苄基上双氟原子的不同位置对结合自由能产生不同的影响. 通过能量分解的方法考察了HIV-1蛋白酶的主要残基与三个抑制剂间的相互作用与识别, 结果表明三个抑制剂以相同的作用模式与HIV-1蛋白酶结合, 计算结果与实验结果基本吻合.     

高速逆流色谱分离纯化蔓荆子中的活性成分

应用高速逆流色谱法(HSCCC)分离纯化蔓荆子中的活性成分。以石油醚-乙酸乙酯-甲醇-水(体积比为3:6:3.6:3)为两相溶剂体系,在转速为800 r/min、流速为1.5 mL/min、检测波长为254 nm的条件下进行分离,所得馏分经高效液相色谱法(HPLC)检测,并经电喷雾电离(ESI)质谱和核磁共振谱(NMR)鉴定化合物的结构。从250 mg蔓荆子粗提物中一次性分离得到4个化合物,分别为23 mg对羟基苯甲酸、15 mg 3,6,7-三甲基槲皮万寿菊素、24 mg蔓荆子黄素和5 mg蒿黄素,其纯度约为93.1%、 97.3%、 98.7%和98.5%。该法具有简便、快速、重复性好的优点,为分离蔓荆子中的活性成分提供了新的方法。     

Molecular Dynamic Simulation on the Absorbing Process of Isolating and Coating of α-olefin Drag Reducing Polymer

The absorbing process in isolating and coating process of α-olefin drag reducing polymer was studied by molecular dynamic simulation method, on basis of coating theory of α-olefin drag reducing polymer particles with polyurethane as coating material. The distributions of sodium laurate, sodium dodecyl sulfate, and sodium dodecyl benzene sulfonate on the surface of α-olefin drag reducing polymer particles were almost the same, but the bending degrees of them were obviously different. The bending degree of SLA molecules was greater than those of the other two surfactant molecules. Simulation results of absorbing and accu-mulating structure showed that, though hydrophobic properties of surfactant molecules were almost the same, water density around long chain sulfonate sodium was bigger than that around alkyl sulfate sodium. This property goes against useful absorbing and accumulating on the surface of α-olefin drag reducing polymer particles; simulation results of interactions of different surfactant and multiple hydroxyl compounds on surface of particles showed that, interactions of different surfactant and one kind of multiple hydroxyl compound were similar to those of one kind of surfactant and different multiple hydroxyl compounds. These two contrast types of interactions also exhibited the differences of absorbing distribution and closing degrees to surface of particles. The sequence of closing degrees was derived from sim-ulation; control step of addition polymerization interaction in coating process was absorbing mass transfer process, so the more closed to surface of particle the multiple hydroxyl com-pounds were, the easier interactions with isocyanate were. Simulation results represented the compatibility relationship between surfactant and multiple hydroxyl compounds. The isolating and coating processes of α-olefin drag reducing polymer were further understood on molecule and atom level through above simulation research, and based on the simulation, a referenced theoretical basis was provided for practical optimal selection and experimental preparation of α-olefin drag reducing polymer particles suspension isolation agent.     

Effect of Lorentz local field correction on propagation of ultrashort laser pulse in one-dimensional para-nitroaniline (PNA) molecules

This paper investigates the effect of Lorentz local field correction (LFC) on the propagation of ultrashort laser pulses in a para-nitroaniline molecular medium under resonant and nonresonant conditions by solving numerically the full-wave Maxwell-Bloch equations beyond slowly-varying envelope approximation and rotating-wave approximation. The effect of the LFC is considerably obvious when pulses with large areas propagate in the dense molecular medium. In the case of resonance,the group velocity of the sub-pulses split from the incident pulse along propagation is severely decreased by the LFC,especially for the latest sub-pulse. However,in the case of nonresonance,the influence of the LFC on the temporal evolution of the pulse is less obvious and lacks homogeneity with an increase in incident pulse area,propagation distance and molecular density.     

Optical waveguide in Nd:Bi_(12)SiO_(20) crystal produced by multi-energy C ion implantation

We report the fabrication of a planar waveguide in the Nd:Bi_(12)SiO_(20) crystal by multi-energy C ions at room temperature. The waveguide is annealed at 200℃, 260℃, and 300℃ in succession each for 30 min in an open oven. The effective refractive index profiles at transverse electric(TE) polarization are stable after the annealing treatments. Damage distribution for multi-energy C ion implanted in Nd:Bi_(12)SiO_(20) crystal is calculated by SRIM 2010. The Raman and fluorescence spectra of the Nd:Bi_(12)SiO_(20) crystal are collected by an excitation beam at 633 nm and 473 nm, respectively. The results indicate the stabilization of the optical waveguide in Nd:Bi_(12)SiO_(20) crystal.     

Study on the Reduced Traffic Congestion Method Based on Dynamic Guidance Information

This paper studies how to generate the reasonable information of travelers' decision in real network. This problem is very complex because the travelers' decision is constrained by different human behavior. The network conditions can be predicted by using the advanced dynamic OD(Origin-Destination, OD) estimation techniques. Based on the improved mesoscopic traffic model, the predictable dynamic traffic guidance information can be obtained accurately.A consistency algorithm is designed to investigate the travelers' decision by simulating the dynamic response to guidance information. The simulation results show that the proposed method can provide the best guidance information. Further,a case study is conducted to verify the theoretical results and to draw managerial insights into the potential of dynamic guidance strategy in improving traffic performance.     

A posteriori error estimates for optimal control problems constrained by convection-diffusion equations

We propose a characteristic finite element discretization of evolutionary type convection-diffusion optimal control problems. Nondivergence-free velocity fields and bilateral inequality control constraints are handled. Then some residual type a posteriori error estimates are analyzed for the approximations of the control, the state, and the adjoint state. Based on the derived error estimators, we use them as error indicators in developing efficient multi-set adaptive meshes characteristic finite element algorithm for such optimal control problems. Finally, one numerical example is given to check the feasibility and validity of multi-set adaptive meshes refinements.