On the cavitation energy of water

Free-energy-perturbation theory from molecular dynamics calculations has been used to obtain the DeltaG of adjoining cavities' formation in water. The DeltaGs for systems with three, five and seven cavities are compared with that of a single cavity of the same volume, and found to be in good agreement. The conditions under which the analytical formulation of the energy of cavity formation proposed by Pierotti holds are discussed. The data for a single cavity have been tabulated and can lend themselves to a simple numerical implementation in standard quantum chemical packages, which can be used when high accuracy for DeltaG(cav) is required.     

STUDY ON HIGHLY ACTIVE ZIEGLERNATTA CATALYSTS FOR POLYMERIZATION OF OLEFINS

In this paper, highly active Ziegler-Natta catalysts of MgCl_2 supported TiCl_4 for synthesis ofpolyolefins, using di-n-butyl phthalate (DNBP) as internal donor and diphenyl dimethoxyl silane(DPDMS) as external donor, have been prepared. The conditions controlling the treatment ofsupport were studied. The interactions of various components present in the catalysts and theirinfluences on catalytic performance were investigated. It is found that by using DNBP and DPDMSas internal and external donors together the polymer products with higher isotactic index can beobtained. Plausible structure model and mechanism were proposed.     

Validation of an empirical RNA-ligand scoring function for fast flexible docking using RiboDock®

We report the design and validation of a fast empirical function for scoring RNA-ligand interactions, and describe its implementation within RiboDock, a virtual screening system for automated flexible docking. Building on well-known protein-ligand scoring function foundations, features were added to describe the interactions of common RNA-binding functional groups that were not handled adequately by conventional terms, to disfavour non-complementary polar contacts, and to control non-specific charged interactions. The results of validation experiments against known structures of RNA-ligand complexes compare favourably with previously reported methods. Binding modes were well predicted in most cases and good discrimination was achieved between native and non-native ligands for each binding site, and between native and non-native binding sites for each ligand. Further evidence of the ability of the method to identify true RNA binders is provided by compound selection ('enrichment factor') experiments based around a series of HIV-1 TAR RNA-binding ligands. Significant enrichment in true binders was achieved amongst high scoring docking hits, even when selection was from a library of structurally related, positively charged molecules. Coupled with a semi-automated cavity detection algorithm for identification of putative ligand binding sites, also described here, the method is suitable for the screening of very large databases of molecules against RNA and RNA-protein interfaces, such as those presented by the bacterial ribosome.     

Study on δ‐form complex in syndiotactic polystyrene–organic molecules systems. IV. Formation of complexes with a mixture of solvents and structural changes during the sorption of solvents by syndiotactic polystyrene mesophase membranes

The syndiotactic polystyrene (sPS) δ form was crystallized from mixtures with different compositions of p‐chlorotoluene–chlorobenzene (p‐CT–CB) and p‐chlorotoluene–1,1,2‐trichloroethane (p‐CT–TCE). The presence of the δ form and TTGG helical conformation was confirmed by Fourier transform infrared and wide‐angle X‐ray diffraction (WAXD) analyses. In sPS/p‐CT–CB and sPS/p‐CT–TCE δ‐form membranes, the relative absorbance (RA) of the p‐chlorotoluene (p‐CT) solvent peak was very high even at very low concentrations of p‐CT in comparison with the RA of higher concentrations of chlorobenzene (CB) or 1,1,2‐trichloroethane (TCE) in the mixtures. However, the RAs of both CB and TCE solvent peaks decreased with decreasing concentrations of CB and TCE in the mixtures. A negligible decrease in the RA of the TTGG helical content was observed with a decreasing concentration of CB or TCE. The WAXD results showed that the 2θ peak positions of the [010] and [ 10] planes of the sPS/p‐CT–CB and sPS/p‐CT–TCE δ‐form membranes appeared in the same position and were almost equal to those of the sPS–p‐CT δ‐form membrane. The mesophases of the sPS–p‐CT [p‐CT (A‐M)] and sPS–TCE [TCE (A‐M)] membranes were used for the sorption studies with different concentrations of various solvents. The sorption amount of aromatic solvents by both p‐CT (A‐M) and TCE (A‐M) mesophase membranes was higher than that of aliphatic solvents, regardless of the size, shape, and nature of the molecular cavity. The 2θ peak of the [010] plane of the sPS membranes slowly approached the original δ‐form value when the sPS mesophase membranes were immersed in various solvents of different concentrations for 48 h. The shifting of the 2θ peak of the [010] plane to the original δ form depended on the nature and concentration of the immersion solvents. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 2380–2387, 2005     

Influence of the variable wall thickness of the sample tubes and a quartz Dewar on the EPR signal intensity in a single TE102 and double TE104 rectangular cavity

The response of a single TE₁₀₂ and double TE₁₀₄ rectangular cavity to the insertion of samples contained in tubes with variable wall thickness and a quartz Dewar into the cavity has been analyzed. A direct, indirect, and concurrent (positive or negative) “lens effect” inside the double TE₁₀₄ rectangular cavity is discussed. The experimental dependence of the EPR signal intensity on the wall thickness of the sample tube, δ, for the line-like samples with identical length of the sample material column, L=30 mm, recorded in the microwave cavity showed a directly proportional increase of the relative “lens effect” with the increase of the wall thickness of the tube in the interval, δ∈<0.1 mm, >0.5 mm. The insertion of the variable-temperature double-wall quartz Dewar (home-built, resonant frequency shift, ca. −300 MHz) into the single TE₁₀₂ rectangular cavity showed the same relative “lens effect”, with ca. 1.5-time increase of the EPR signal intensity, for a point-like sample and the line-like samples with material columns of diameter of 1 and 1.3 mm, and wall thickness of the sample tubes, δ∈<0.1 mm, >0.5 mm. The increased effect of the Dewar arises because the active volume of the quartz Dewar tube walls is always much more larger than the active volume of the sample tube wall. In the case of the double TE₁₀₄ rectangular cavity, the insertion of the quartz Dewar: (i) into the same cavity, in which the sample is present, caused a direct “lens effect”, with ca. 1.8-fold increase of the EPR signal intensity; however, (ii) into the complementary cavity, in which the sample is absent, caused an indirect “lens effect”, with ca. 0.6-fold decrease of the EPR signal intensity. With the Dewar and sample in one cavity and a large empty sample tube in the complementary cavity, a concurrent (positive or negative) “lens effect” can be observed. Thus, the possible increase/decrease of the EPR signal intensity depends on the volume ratio of the quartz Dewar tube walls and large sample tube wall inserted into the double TE₁₀₄ rectangular cavity. Each of the above phenomena may be a significant source error in quantitative EPR spectrometry unless the samples to be compared in the quantitative EPR analysis are contained in sample tubes having the same wall thickness and each EPR spectra should be recorded inside an identical quartz Dewar.     

大功率LD封装技术的研究

提出一种新的LD列阵封装方法。把热沉形状改为台阶式，使稳态工作条件下的芯片前腔面散热速度提高，前后腔面温差大幅度降低，因此可以提高COD阈值，降低腔面退化率，且更方便于光纤耦合封装。利用Ansys软件对大功率LD稳态工作的温度分布进行模拟。结果发现：改进前的芯片前、后腔面温差为9．0K，改进后温差降为3．5K，降低了60%；热沉前、后端面的温差由原来的18．2K降为8．0K，降低了56％。     

环形腔高掺Er3 窄线宽光纤激光器实验研究

报道了采用光纤光栅（FBG）短直腔选频结构的环形腔窄线宽光纤激光器。采用约3m长高掺Er^3光纤，LD抽运阈值功率约为11mW，在25mW976nm有效抽运功率时输出信号功率为2．65mW，斜效率约为15％；输出激光3dB线宽小于0．01nm，20dB线宽小于0．04nm，边模抑制比（SMSR）为48dB；观察到输出信号光波长漂移范围为0．06nm。     

X波段同轴腔多注速调管的研究

开展了具有同轴谐振腔互作用电路和双模工作杆控电子枪的X波段同轴腔双模多注速调管的研究工作.结合数值计算和冷测实验,对工作于TM₃₁₀高次模的同轴谐振腔模式分布和特性参数进行研究,获得了可满足多注速调管要求的谐振腔特性阻抗和良好的模式稳定性.采用具有双控制极的新型杆控多注电子枪及电子光学系统,可使多注速调管具有双模的新工作特性,通过数值模拟获得了优化的几何参数和具有良好层流性和波动性的空心多电子注.对采用6个电子注和5个谐振腔的X波段多注速调管进行了注波互作用大信号计算,结果表明当电子注电压为21.5kV,脉冲电流为14.4A时,可在30MHz频带范围内获得的100kW左右的脉冲输出功率,互作用效率大于30%,增益大于36dB.     

外腔长度对FBG-ECL输出特性的影响

根据光纤光栅外腔半导体激光器(FBG-ECL)的等效腔模型,讨论了外腔长度对FBG-ECL的调制特性、线宽以及强度噪声的影响.指出增大外腔长度可以使FBG-ECL具有很窄的线宽,非常适合应用在相干光通信系统中.同时发现,外腔长度的增大也将导致强度噪声、调制特性的恶化,外腔的选择对FBG-ECL应用在不同光通信系统中十分重要.     

回旋速调管群聚腔研究

本文采用场匹配法对回旋速调管群聚腔进行了理论分析和数值模拟,讨论了两端开孔对腔谐振特性的影响及引入损耗介质层降低Q值方法,给出了一种工作频率为34GHz,工作模式为TE 01的回旋速调管低Q群聚腔的计算结果,结果表明,开孔大小明显影响腔内的谐振特性及驻波分布,损耗介质层的厚度增加将使群聚腔Q值迅速降低,选择适当的腔体结构,损耗介质及其厚度能有效地降低Q值,满足设计要求.