Simulation for the primary electronic donor of photosystem Ⅱ in vitro

Histidine coordinated to Chl a is a distinct characteristic of Chl a in vivo. By using histidine analogue of 1-methylimidazole (C4H6N2) and measuring the UV/vis absorption, CD and MCD spectra of the interaction between C4H6N2 and Chl a in CCl4, we have obtained that: (ⅰ) In pure CCl4 solvent, Chl a molecule is in five-coordinate state, and two Chl a molecules form an asymmetric compact-dimer with strong coupling interaction. We propose that the two Chl a molecules are connected by two unequally coordinated Mg-O bonds (the two oxygen atoms come from the C== O of C131 keto and C17 ester, respectively); (ⅱ) when the molar ratio of C4H6N2/Chl a is 0.5 or 1 (corresponding to 2Chl a·1C4H6N2 and 2Chl a·2C4H6N2, respectively), significant changes have been observed in the absorption, CD and MCD spectra, which indicate that the Chl a remains in dimer form, but the coupling interaction between them reduces greatly. We postulate that C4H6N2 replaces the ligation of C== O of C17 ester and C131 keto to Mg atoms sequentially. The two Chl a molecules linked by two weakly interacted Mg...O bonds form a relaxed-dimer. The structure of the model is essentially similar to that of the primary electronic donor, P680, of photosystem Ⅱ in high plants and algae.     

Simulation experiments on the reaction system of CH4-MgSO4-H2O

H2S-rich gas in carbonate reservoirs is usually attributed to thermochemical sulfate reduction （TSR）. In this paper, thermal simulation experiments on the reaction system of CH4-MgSO4-H2O were carried out using autoclave at 425℃--525℃. The threshold temperature for initiating TSR is much lower than our previous studies （550℃）. Properties of the reaction products were analyzed by microcoulometry, gas-chromatography （GC）, Fourier transform-infrared spectrometry （FT-IR） and X-ray diffraction （XRD） methods. Thermodynamics and reaction kinetics of TSR processes were investigated on the basis of the experimental data. The results show that thermochemical reduction of magnesium sulfate with methane can proceed spontaneously to produce magnesium oxide, hydrogen sulfur, and carbon dioxide as the main products, and high temperature is thermodynamically favorable to the reaction. Ac- cording to the reaction model, the calculated activation energy of TSR is 101.894 kJ/mol, which is lower than that by most previous studies. Mg^2＋ may have played a role of catalytic action in the process of TSR. The elementary steps of TSR and reaction mechanism were discussed tentatively. The study can provide important information on the explanation of geochemical depth limit for natural gas and on the generation of high H2S gas in deep carbonates reservoirs.     

铀酰离子-细胞色素b_5复合物的分子动力学模拟

铀酰离子(UO_2~(2+))的生物学毒性是由于它能与蛋白质形成稳定的复合物而破坏了蛋白的正常功能。通过使用分子建模和分子动力学(molecular dynamics,MD)模拟,对铀酰离子-细胞色素b_5复合物(UO_2~(2+)-cyt b_5)进行了结构预测。模拟结构显示,UO_2~(2+)通过配位和氢键作用结合到Cyt b_5中谷氨酸Glu37和Glu43,导致Cyt b_5的动力学行为发生轻微改变,而对蛋白整体结构几乎不产生影响。这些现象与Cyt b_5的体内形成以及作为电子传递蛋白的生物功能紧密相联。这些原子水平上理论信息的获得,为铀酰离子的毒性机制,尤其是涉及Cyt b_5的细胞凋亡,提供了深刻内涵。     

LaB6 电子结构及光学性质的第一性原理计算

采用基于密度泛函理论的第一性原理的分子动力学方法系统地计算了温度为313 K时laB₆基态的电子结构、态密度和光学性质. 能带结构分析表明laB₆ 属于导体, 其价带主要由B 的2p 态电子构成, 导带主要由La 的 5d, 6s 态电子构成, 静态介电常数ε₁(0)=213.7, 折射率n(0)=14.803, 吸收系数在可见光范围内最小波谷为21585 cm^?1; 并利用计算的能带结构和态密度分析了laB₆ 的介电函数实部和虚部以及由它们派生出来的光学常数, 即折射率、反射谱、吸收谱、光电导率和能量损失函数等; 其理论透光率的计算得出, 在紫外和近红外透光率几乎为零的情况下, 对可见光仍有很高的透光率, 呈“吊铃型”. 研究结果为laB₆ 在窗用隔热材料方面的应用提供了理论依据.     

Pt掺杂材料Li2Pt0.125Co0.875SiO4在脱嵌锂离子过程中晶格和电子结构变化的研究

采用基于密度泛函理论的第一性原理计算方法,研究贵金属Pt掺杂的正极材料Li_2Pt_(0.125)Co_(0.875)SiO_4在锂离子脱嵌过程中晶格和电子结构的变化.计算结果表明,掺杂体系在脱嵌锂离子过程中,晶格参数和体积变化不大,充放电过程中循环稳定性保持较好,脱嵌电压也基本保持不变;Li-O键长增大,Li-O间相互作用减弱,锂离子迁移率增大.与纯相Li_2CoSiO_4相比,禁带中出现了掺杂原子Pt的d轨道电子,带隙变窄,从而提高了掺杂材料Li_2Pt_(0.125)Co_(0.875)SiO_4的电子导电性.     

基于SINDA平台的二氧化碳热泵热水器仿真

基于SINDA/FLUINT平台建立了二氧化碳热泵热水器分布参数模型,并对系统稳态过程、开机及制取热水动态过程进行仿真,得到温度、压力等参数的沿程分布特征和实时运行规律。通过与实验数据的对比,模型计算误差为10%左右。仿真模型可用于二氧化碳热泵热水器气冷器等关键部件设计,以及系统超临界运行的控制参数优化。     

VUV threshold photoelectron spectroscopy of the C2H3Cl molecule

The threshold photoelectron spectrum of the C₂H₃Cl molecule is studied by using synchrotron radiation light source and supersonic molecular beam. The vertical ionization potentials of different orbital electrons and some vibrational structures are obtained. The observed Rydberg autoionization peaks are assigned by A²A¹ state of C₂H₃Cl₊.     

钕铁硼强磁性材料的冲击加载实验和数值模拟研究

为了研究钕铁硼(Nd2Fe14B)强磁体在冲击加载作用下的动态力学性能,建立了炸药爆炸平面波冲击加载实验装置,进行了冲击加载实验.采用锰铜压阻测压技术测量了磁体中冲击波压力,获得了不同强度冲击波加载作用下磁体中冲击波压力.建立了Nd2Fe14B磁体冲击加载实验的计算模型,对炸药爆炸冲击加载磁体过程进行了数值模拟计算,计算结果与实验结果相吻合.分析了Nd2Fe14B磁体中冲击波传播规律,给出了Nd2Fe14B磁体中冲击波压力按指数规律衰减的计算公式.     

Measurement of the absorption spectrum of H2O+ in the visible region

Together with the 74 lines belonging to (0,9,0)- (0,0,0) band, the high-resolution absorption spectrum of H₂O⁺ A²A₁-X²B₁ system was observed in the visible region of 16680 — 17300 cm^-1 using optical heterodyne magnetic rotation enhanced velocity modulation spectroscopy for the first time, which verifies the high sensitivity and high signal to noise ratio (S/N) of this technique.     

烟火药剂中三种常用氧化剂的太赫兹谱研究

为了探索烟火药剂中常用氧化剂的太赫兹谱,利用量子化学模拟计算烟火药剂中常用氧化剂氯酸钾、高氯酸钾和硝酸钾的太赫兹频率吸收范围和特征吸收峰.并用太赫兹时域光谱系统实际测量得到了这些氧化剂以及含高氯酸钾烟火药剂在0.2～2.5THz频谱范围内的吸收光谱峰值位置.氯酸钾在0.2～2.5THz波段的特征吸收峰为2.4THz,纯高氯酸钾和含高氯酸钾混合烟火药剂都在2.0THz和2.2THz处分别具有明显的特征吸收峰,硝酸钾的特征吸收峰位于1.8THz和2.3THz处.理论计算与实验测量结果对比表明,三种氧化剂在0.2～2.5THz波段的特征吸收峰有较好的一致性.     

State of water and its implications for supersaturated structures in Mg(NO3)2 aerosols

One technique based on the difference spectra was developed to study the state of water in supersaturated Mg(NO₃)₂ aerosols. The technique could be derived from the observation that the Raman scattering and infrared absorbance cross sections of molecular vibrations of interest remain practically constant from diluted solutions to supersaturated aerosols. The spectra of solvated water were obtained and primarily related to the first hydration layers of solute molecules in supersaturated Mg(NO₃)₂ aerosols. Based on this investigation, a chain structure was proposed to occur in the supersaturated Mg(NO₃)₂ aerosols at low relative humidities (RHs). Supported by National Natural Science Foundation of China (Grant Nos. 20673010 and 20640420450), “111” Project (Grant No. B07012), and China Postdoctoral Science Foundation (Grant No. 20070410466)     

3种兜兰属植物光合特性的比较研究

通过研究硬叶兜兰(Paphiopedilum micranthum)、带叶兜兰(P.hirsutissimum)和长瓣兜兰(P.dianthum)3种兜兰属植物的光合特性,为其种质资源保育及引种栽培提供理论依据。以广西雅长兰科植物国家级自然保护区内3种兜兰属植物为试验材料,测定其叶片的光响应曲线、CO₂响应曲线以及叶绿素含量,比较3种兜兰光合特性的差异。结果表明：硬叶兜兰、带叶兜兰和长瓣兜兰的最大净光合速率(P_max)分别为2.719 μmol·m^-2·s^-1、1.836 μmol·m^-2·s^-1、2.015 μmol·m^-2·s^-1,光饱和点(LSP)分别为578.74 μmol·m^-2·s^-1 、467.72 μmol·m^-2·s^-1、481.25 μmol·m^-2·s^-1,光补偿点(LCP)均较低,分别为15.65 μmol·m^-2·s^-1、12.79 μmol·m^-2·s^-1、10.34 μmol·m^-2·s^-1,是典型的阴生植物。硬叶兜兰的最大净光合速率(P_max)、CO₂饱和点(CSP)、羧化效率(CE)均显著高于长瓣兜兰和带叶兜兰(P<0.05),硬叶兜兰对CO₂的利用能力更强。叶片叶绿素相对含量(SPAD值)表现为硬叶兜兰(58.13)>长瓣兜兰(55.12)>带叶兜兰(51.88)。3种兜兰属植物的光合能力较弱,对光的利用范围狭窄,在引种栽培时应注意增加荫蔽度。     

求解非线性P_0互补问题的填充函数法

首先利用光滑Fischer-Burmeister函数,将非线性P_0互补问题转化成相应的约束优化问题;然后对此约束优化问题构造出一种新的无参数的填充函数,讨论了该填充函数的有关性质,并提出了求解非线性P0互补问题的填充函数算法。通过几个数值算例验证了该算法的有效性。     

Chemical states of the atoms in magnetic multilayers Ta/NiO x /Ni81Fe19/Ta and Co/AlO x /Co

Ta/NiO _x /Ni₈₁Fe₁₉/Ta and Co/AlO _x /Co multilayers were prepared by rf reactive and dc magnetron sputtering. The exchange coupling field (H _ex) and the coercivity (H _c) of NiO _x /Ni₈₁Fe₁₉ as a function of the ratio of Ar to O₂ during the deposition process were studied. The composition and chemical states at the interface region of NiO _x /NiFe were also investigated using the X-ray photoelectron spectroscopy (XPS) and peak decomposition technique. The results show that when the ratio of Ar to O₂ is equal to 7 and the argon sputtering pressure is 0.57 Pa, the x value is approximately 1 and the valence of nickel is +2. At this point, NiO _x is antiferromagnetic NiO and the corresponding H_ex is the largest. As the ratio of Ar/O₂ deviates from 7, the H _ex will decrease due to the presence of magnetic impurities such as Ni⁺³ or metallic Ni at the interface region of NiO _x /NiFe, while the H _c will increase due to the metallic Ni. Al layers in Co/AlO _x /Co multilayers were also studied by angle-resolved XPS. Our finding is that the bottom Co could be completely covered by depositing an Al layer about 1.8 nm. The thickness of AlO _x was 1.2 nm.     

Fe_2O_3对煤焦热解反应的催化作用研究

采用热分析仪、滴管炉等研究了Fe_2O_3对煤焦热解过程的催化作用,借助XRD分析了Fe_2O_3在不同反应温度下的转变产物。结果表明,添加Fe_2O_3后煤焦热解吸热量明显下降,生成烟气中CO、CO_2含量显著上升;Fe_2O_3在1000℃和1100℃时的主要转化产物分别为Fe_3O_4和FeO,在1200℃时转变为Fe_3O_4、FeO和Fe。     

锂离子电池负极材料Li4Ti5O12的研究进展

Li₄Ti₅O₁₂材料具有稳定、安全、寿命长等显著优点,是锂离子电池负极材料的研究热点。介绍了Li₄Ti₅O₁₂的结构特点和储能机制,对制备Li₄Ti₅O₁₂的高温固相合成法、微波合成法、溶胶凝胶法以及其他制备方法进行讨论和概述,同时对离子掺杂、表面包覆和形貌调控等改性研究进行了总结和评述。最后,对Li₄Ti₅O₁₂的发展前景进行了展望。     

高堆石坝填筑施工过程中协调控制计算机仿真建模

高堆石坝坝面施工过程中常涉及到不同料物填筑的协调问题,对不同料物进行合理的施工顺序和施工强度协调对施工速度和工程质量有重要意义针对堆石坝填筑计算机仿真研究较少考虑坝面不同填筑材料之间填筑强度的相互协调问题,借鉴网络计划逻辑关系描述,对堆石坝各种料物之间的填筑施工的强度协调问题进行了研究,提出了一种坝面填筑材料之间协调控制的仿真模型,并提出坝面可达填筑强度和工期限制强度两个概念最后,以糯扎渡工程为例对所提出的仿真模型的可行性进行了验证．     

Enhancement in wheat leaf photophosphorylation and photosynthesis by spraying low concentration of NaHSO3

Spraying 1—2 mmol/L NaHSO₃ on the leaf of wheat results in enhancement of photosynthesis in leaves for about 3 d. The amount of ATP has been increased and the millisecond delayed light emission of the leaves has been enhanced, showing that the transmembrane proton motive force related to photophosphorylation is increased. Spraying PMS (a cofactor catalyzing cycle photophosphorylation) and NaHSO₃ separately or together on the leaves, 20% increase in photosynthesis has been observed in all the treatments. There is no additive effect when a mixture is applied, suggesting that the mechanism for NaHSO₃ promotion of photosynthesis is similar to PMS, and both of them enhance the supply of ATP.     

各向异性摩擦机理研究及仿真分析

为解决工程研制过程中出现的各向异性摩擦问题,从理论和数值模拟两方面综合分析了各向异性摩擦特性对物体运动的影响. 分析了平动物体在不同各向异性摩擦特性下的运动规律,并针对工程中常见的轴套结构旋转超差问题进行研究,获得了物体运动与各向异性摩擦主方向、大小、物体轴向运动速度及加速度等因素的定量关系,给出了优化各向异性摩擦特性的方法并进行了试验验证. 结果表明,各向异性摩擦特性会对相对运动结构造成明显的影响,降低摩擦因数比值可以有效解决旋转超差问题.