3-Manifold group and finite decomposition complexity

In this paper, we prove that the fundamental group of an orientable compact 3-manifold has finite decomposition complexity if Thurston's Hyperbolization Conjecture is true.     

NeICl体系振动预解离的含时黄金规则近似处理

在相互作用绘景中运用含时黄金规则波包近似方法，对ＮｅＩＣｌ体系的振动预解离进行计算。这里的波包传播法消除了全量子方法中需要长的传播时间的困难，又由于采用了相互作用绘景，可以选取大的时间传播步长，只需很少的传播步数即可得到解高寿命及终产物的转动态分布。     

R410A在管内冷凝换热及压降的实验研究

近年来,制冷行业开始改用新型环保制冷剂,要求新型强化传热管有更良好的性能并适应环保制冷剂的工况.通过自行设计的一台集管内蒸发和冷凝为一体的实验台,以R410A作为制冷剂,分别对5mm、7mm以及9.52mm三种内螺纹管进行实验研究.发现:(1)螺纹齿径和齿顶角对冷凝换热系数有重大影响;(2)齿径比以及齿高对内螺纹管的压...     

Regeneration of tetrabutylammonium ion-pairing reagent distribution in a gradient elution of reversed phase ion-pair chromatography

The regeneration of ion-pairing reagent distribution on liquid chromatography columns after gradient elution has been well recognized as the cause for long column equilibration time, a major drawback associated with gradient elution reverse phase ion-pair chromatography. To date, the majority of studies have focused on optimizing the separation conditions to shorten the equilibration time. There is limited understanding of the ion-pairing reagent distribution process between the mobile phase and stationary phase in the course of gradient elution, and subsequent column re-equilibration. The focus of this work is to gain a better understanding of this process. An ion-pair chromatographic system, equipped with a YMC ODS C(18) column and a mobile phase containing tetrabutylammonium (TBA) hydroxide as the ion-pairing reagent, was used in the study. The TBA distribution profile was established by measuring its concentration in the eluent fractions collected during the gradient cycle using different column equilibration times with an ion chromatographic method. Furthermore, the analyte retention time was evaluated as the function of the column equilibration time and TBA concentration in the mobile phase. The column equilibration and its impact on the method robustness will also be discussed.     

高能γ探测系统中的光耦合部件参数优化

建立了Geant4软件粒子输运模拟平台,完成了核聚变高能射线能量-时间联合谱探测系统的探测效率计算数值建模;提出了遗传算法调用Geant4软件的射线探测系统参数优化方法。以自聚焦透镜前端与塑料闪烁体后端面的距离、自聚焦透镜后端面的长度及自聚焦透镜与通信光纤前端的距离为自变量,以耦合效率为适应度函数,实现了高能探测系统中由塑料闪烁体-自聚焦透镜-通信光纤组成的光耦合部件参数的优化算法。优化结果表明,该算法可以提高塑料闪烁体发出的荧光由自聚焦透镜耦合到通信光纤中的效率,最大可达4.77%。     

Z箍缩中子编码诊断系统模拟平台搭建

开发了基于Geant4的Z箍缩中子编码成像系统模拟平台,实现聚变中子编码成像诊断系统各关键部件的完整模拟。获得了低中子产额（约1010量级）下,中子经编码孔编码后在闪烁体阵列中形成的发光分布图像。利用维纳滤波、Richardson-Lucy（RL）及遗传算法（GA）对低中子产额下获得的极低信噪比图像进行重建,并对信噪比、中子产额及重建效果进行了对比研究,结果表明:遗传算法对低信噪比中子编码图像的重建具有很强的鲁棒性;中子编码图像的信噪比与遗传算法重建结果的准确性呈正比。     

水下切伦科夫光光斑的蒙特卡罗模拟

分别采用分出截面法和积累因子法计算了水下放射性源透过一次屏蔽体的中子与射线的剂量场分布,并在这些分布条件下,利用Geant4软件射线在穿越二次屏蔽体后继而穿越后续水层,计算出在3 m水层中产生的切伦科夫(Cherenkov)光通量分布和光谱分布。以纯水为传播介质,在考虑Cherenkov光在不同水层中传播所造成的几何衰减和水层吸收等因素后,由计算获得了Cherenkov光光斑大小和强度分布。     

分子动力学模拟研究质子化态在HIV-1 Protease-Indinavir复合物中的作用

I 型人体免疫缺陷病毒(HIV-1)蛋白酶中Asp25/Asp25'的质子化对于理论研究HIV-1 蛋白酶和抑制剂的作用机制
以及氨基酸变异对抗药性的影响有重要意义. 分别对Protease-Indinavir (PR-IDV)复合物的六种可能的质子化态进行了
5 ns 的分子动力学模拟, 分析了不同状态对动力学特征和结构的影响, 用molecular mechanics/Possion-Boltzman surface
area (MM-PBSA)方法计算了PR 和IDV 在各种状态下的结合自由能. 计算结果说明A 链Asp25 的OD2 的质子化是最
为可能的状态. 对PR-IDV 复合物中起到媒介作用的水分子与PR-IDV 复合物形成的氢键进行了分析, 分析结果说明不
同的质子化态对水分子在PR-IDV 复合物中所起的媒介作用没有影响, 这一结果与我们先前对PR-BEA369 复合物的研
究不同. 我们的研究结果为更高效的PR 抑制剂的设计以及PR 氨基酸变异对药物抗药性的研究提供了理论上的指导.     

Semirigid vibrating rotor target calculation for reaction O(<Superscript>3</Superscript>P)+CH<Subscript>4</Subscript>→CH<Subscript>3</Subscript>+OH

The time-dependent quantum dynamics calculation for reaction O(³P)+CH₄ →CH₃+OH is made, using of the semirigid vibrating rotor target (SVRT) model and the time-dependent wave packet (TDWP) method. The corresponding reaction probabilities of different initial states are provided. From the calculation of initial rovibrational statej=0,v=0, 1, we can see that the excitation of the H-CH₃ stretching vibration gives significant enhancement of reaction probability and the reaction threshold decreases dramatically with the enhancement of the vibrating excitation, which indicates that the vibrating energy of reagent molecules contributes a lot to the molecular collision. As for the calculation of reaction probability of statev=0,j=0,1,2,3, the results show that the reaction probability rises significantly with the enhancement of rotational quantum numberj while the reaction threshold has no changes. The spatial steric effect of the title reaction is studied and analyzed too after the calculation of reaction probability of statesj=5,k=0–2,n=0 andj=5,k=2,n=0–2 is made.     

Quantum dynamics of dissociative adsorption of H_2 and D_2:The time-dependent wave packet method

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