A DFT Investigation on the Co-adsorption of H_2 and Ions inside the Carbon Nanotube

We studied the co-adsorption of hydrogen molecule and ions (Li,K,Mg,Ca) inside the single-walled carbon nanotubes (SWNTs) by using density-functional theory (DFT).The band structures (BS),density of states (DOS),charge transfer and difference charge density are presented.We discussed the interaction between the ions (Li,K,Mg,Ca) and H 2.Meanwhile,the binding energy indicates that ionization can increase the adsorption energy of H 2 in CNT.     

五种典型硝基苯胺类炸药的静电势与撞击感度的关系研究

利用HONDO程序包,采用从头算法对硝基苯胺类炸药的分子结构和电偶极矩等性质以及 C-NO2键中点静电势等进行计算,讨论了硝基苯胺类炸药C-NO2键中点静电势最大值Vmidmax与其实验撞击感度之间的关系.研究表明:对于硝基苯胺类炸药,不宜单独用C-NO2键中点静电势最大值Vmidmax来表征撞击感度的变化,但可以用静电势最大值Vmidmax与电偶极矩的积来确定其撞击感度的变化趋势,讨论了硝基和胺基的相对位置以及硝基和胺基的数目对这类炸药感度的影响.     

硝基甲苯类炸药C-NO2键中点的静电势

利用HONDO程序包,采用从头计算法对硝基甲苯类炸药的分子结构及其C-NO2键中点的静电势进行了计算,讨论了硝基甲苯类炸药C-NO2键中点的静电势最大值Vmidmax与其实验撞击感度之间的关系.研究表明:对于硝基甲苯类炸药,可用其分子C-NO2键中点的静电势最大值Vmidmax来确定其撞击感度的变化趋势.以静电势为判据,讨论了硝基和甲基数目以及硝基和甲基的相对位置对这类炸药撞击感度的影响.     

义工旅行动机的量表开发与验证

随着义工旅行在年轻人中的普及,不少义工组织、旅行社和旅游目的地纷纷推出义工旅行项目。然而目前的项目安排大多仿照国外,对国内年轻人的需求认识尚不明晰,学术界对这一主题的研究也相对匮乏。鉴于此,以Voluntour和EASIN义工旅行组织的参与者为研究对象,严格遵循量表开发的流程,采用探索性因子分析、3次验证性因子分析和结构方程模型检验的方法,从多个角度验证了量表的信度和效度,得到了基于中国情境的义工旅行动机量表。研究结果表明：(1）由4个维度17个测量项目组成的量表,整体结构良好,具有较好的稳定性和适用性,可成为义工旅行研究的有效测量工具;(2）义工旅行的动机维度可划分为休闲逃避、深度体验、自我服务/发展与利他四类,动机中的利他维度是区分义工旅行与背包旅行、打工度假旅行的关键属性,是年轻人选择深度休闲方式的一种体现;(3）与国外研究相比,基于中国情境的量表无保护功能与宗教参与的动机维度,且社交动机表现不突出。最后,探讨了义工旅行项目在产品开发和市场营销方面的策略。     

旋转热管生物反应器的流场模拟研究

采用热管技术对传统生物反应器进行革新,自主开发出一种适用于多种生物反应的新型生物反应器,提出了将热管本身作为搅拌轴的设计思想,同时以计算流体力学(CFD)为基础建立旋转热管生物反应器的数学模型,计算了不同雷诺数下此类搅拌轴的功率准数,并得到了功率曲线。采用标准k-ε湍流模型成功模拟了反应器内的速度分布,为反应器的优化设计提供了基础。     

两种保护剂对C离子诱导小鼠急性肝损伤的应答

比较了N-乙酰半胱氨酸(NAC)及乙酰左旋肉毒碱(ALCAR)对12C6+离子照射小鼠的损伤效应,并探讨了其可能的作用机制。利用4Gy剂量的12C6+离子束对预先给予NAC(100mg/kg)和ALCAR(100mg/kg)保护的昆明小鼠进行单次全身照射。随后检测肝组织中总抗氧化能力(TAC)、DNA单链断裂和细胞凋亡率。结果显示,与照射对照组相比,提前给予NAC和ALCAR均极显著地增强了肝组织的抗氧化能力(P0.001),减轻了12C6+离子导致的肝组织中DNA断裂(P0.001)和细胞凋亡(P0.001)。此外,还发现ALCAR组抗重离子辐照损伤的能力显著地高于NAC组(P0.05)。实验结果提示了NAC和ALCAR可通过抵御组织内的氧化胁迫,阻止DNA链的断裂和细胞的凋亡,实现对C离子辐照损伤的保护效应。而且ALCAR比NAC可能更适合成为有潜力、有希望的抗C重离子辐射药物。     

First-principles study of Ar adsorptions on the （111） surfaces of Pd, Pt, Cu, and Rh

In the present paper we give a detailed report on the results of our first-principles investigations of Ar adsorptions at the four high symmetry sites on M （111） （M =Pd, Pt, Cu, and Rh） surfaces. Our studies indicate that the most stable adsorption sites of Ar on Pd （111） and Pt （111） surfaces are found to be the fcc-hollow sites. However, for Ar adsorptions on Cu （111） and Rh （111） surfaces, the most favorable site is the on-top site. The density of states （DOS） is analyzed for Ar adsorption on M （111） surfaces, and it is concluded that the adsorption behavior is dominated by the interaction between 3s, 3p orbits of Ar atoms and the d orbit of the base metal atoms.     

X-ray spectra of high temperature tungsten plasma calculated with collisional radiative model

Tungsten is regarded as an important candidate of plasma facing material in international thermonuclear experimental reactor （ITER）, so the determination and modeling of spectra of tungsten plasma, especially the spectra at high temperature were intensely focused on recently. In this work, using the atomic structure code of Cowan, a collisional radiative model （CRM） based on the spin-orbit-split-arrays is developed. Based on this model, the charge state distribution of tungsten ions is determined and the soft X-ray spectra from high charged ions of tungsten at different temperatures are calculated. The results show that both the average ionization charge and line positions are well agreed with others calculations and measurements with discrepancies of less than 0.63% and 1.26%, respectively. The spectra at higher temperatures are also reported and the relationship between ion abundance and temperature is predicted in this work.     

Progresses of heavy-ion cancer therapy

The status of heavy-ion cancer therapy has been reviewed. The existing and constructing heavy-ion beam facilities for cancer therapy in the world are introduced. The first clinical trials of superficially placed tumor therapy at heavy ion research facility in Lanzhou (HIRFL) are presented.     

喷墨打印垂直有机光晶体管及其性能优化

通过旋涂透明源极并在其上采用喷墨打印的方式制备有源层及源漏电极,从而得到一种垂直结构光晶体管,并获得了较好的光电性能,其响应率为～1 500A/W,探测率可达1.6×10~(14) Jones。向有源层中掺杂一定比例的电子捕获材料PCBM,使有源层中光生空穴复合减小,光生电流增大,从而进一步提高其光探测性能。研究发现当掺杂5wt%电子捕获材料时,垂直结构光晶体管性能达到最优,响应率为～6 000A/W,探测率可达1.4×10~(15) Jones.