Mercury软件在配位化学教学中的应用*

以配合物Zn(2,4′-bpt)2(H2O)晶体结构为例,探讨了Mercury软件在配位化学教学中的应用。首先在构建零维晶体结构基础上,通过氢键连接形成一维链,明确了该配合物的结构特点;其次,测量了键长、键角和二面角等,定量地解释了化学键参数信息;最后,结合配合物粉末衍射实验数据与模拟数据对比,分析了样品的纯度。Mercury软件可在微观结构层次实现配合物在多维空间排列组合的可视化展示,使学生直观地理解配合物结构的抽象概念。     

不带奇异数的双重子态（英文）

在手征SU（3） 夸克模型下应用共振群方法讨论了三个非奇异的双重子态的性质。计算中的模型参数取自我们以前的工作,拟合核子-核子相互作用散射相移确定下来的。首先,研究了氘核的性质,这是非常重要的,因为氘核是多年来实验上唯一发现的双重子态。氘核属于核子-核子系统,它是自旋为S =1 和同位旋为T =0 的双重子态。我们计算了氘核的结合能、散射长度以及氘核的相对运动波函数,结果表明手征SU（3） 夸克模型可以合理描述氘核的性质并且发现张量力对形成松散束缚态的氘核是重要的。然后,给出了S = 3 和T =0 的ΔΔ双重子态的理论预言结果,这里考虑了分波耦合和隐色道耦合效应,计算了结合能和均方根半径。结果表明,隐色道耦合效应比分波耦合效应大,也就是说隐色道耦合效应在形成（ΔΔ）_ST=30 双重子态中是重要的。我们的理论预言结果在几十个MeV 左右,低于ΔΔ道的阈值但是高于NΔπ的阈值. 出乎意料地,我们的预言结果很接近最近2014 年WASA的实验结果。接着,给出了对S = 0 和T =3 的ΔΔ双重子态性质的最新研究结果,这里在以前的单道计算基础上考虑了隐色道耦合效应。结果表明,隐色道耦合对（ΔΔ）ST=03的结合能也有较大的影响。但是,和（ΔΔ）_ST=30 一样,它的质量低于ΔΔ道的阈值但是高于NΔπ的阈值。最后,对S = 3 以及S = 0 两个不同ΔΔ自旋态,详细比较了两者结构之间的差异。结果表明,σ'介子交换和OGE 交换对自旋S = 0 和S = 1 态提供的吸引作用分别是主要的,从而导致耦合道计算中系统的结合能变大。In the present work we discuss three dibaryons without strangeness in the chiral SU(3) quark model by solving the resonating group method (RGM) equation. In the calculation, the model parameters are taken from our previous work in which the nucleon-nucleon (NN) scattering phase shifts are fitted quite well. Firstly, the structure of deuteron is discussed, which is very important since it is the first dibaryon confirmed by experiment in the past many years. Deuteron belongs to NN system with spin S =1 and isospin T =0, the binding energy, scattering length and the relative wave functions of deuteron are discussed. The results show that the chiral SU(3) quark model describes the properties of deuteron quite well and tensor interaction is important in forming the deuteron loosely bound. Secondly, the predicted results of ΔΔ dibaryon with S =3 and T =0 are shown, the resultant binding energy and size of root-mean-square (RMS) of six quarks are calculated by including the L coupling and hidden color channel (CC) coupling. The results show that the CC coupling effect is much larger than the L mixing effect, which means that CC coupling plays an important role in forming the spin S =3 ΔΔ dibayon state. Our predicted binding energy is several tens MeV, it is lower than the threshold of the ΔΔ channel and higher than the mass of NΔπ. Unexpectedly, our predicted mass is quite close to the recent confirmation by WASA experiments in 2014. Thirdly, we present our new results of ΔΔ dibaryon with S = 0 and T =3, obtained recently by extending the single-channel calculation to including the CC coupling. It is seen that the CC coupling also has a relatively large effect on (ΔΔ)ST=03 state. However, its mass is still lower than the threshold of the ΔΔ channel and higher than the mass of NΔπ, similar as that of (ΔΔ)_ST=30 state. Finally, we further make some comparisons between S = 3 and S = 0 ΔΔ states to show the difference of the two dibaryons. The results show that the attractive interactions from σ' meson and OGE exchanges are dominantly important for S =0 and S =3 states, respectively, so their binding energies all become larger in coupled-channel calculation.     

LiCl、CaCl_2和NaCl-CaCl_2水溶液体系低温相变过程的X射线衍射法研究

本文使用低温X射线衍射法对不同浓度的LiCl、CaCl2和NaCl-CaCl2水溶液在降温过程中的相变情况进行了实时监测,获得了降温过程中的衍射图。结果显示,在快速降温的实验条件下,随温度降低,CaCl2溶液在-10～-60℃范围内析出冰或CaCl2·6H2O;LiCl溶液在5～-80℃范围内析出冰或LiCl·H2O;CaCl2-NaCl溶液在5～-40℃范围内析出CaCl2·6H2O或NaCl、冰。实验结果与相图的对比验证了这一实验方法的可行性。根据实验结果推断,本实验条件下固相可能先以无水盐的形式析出,而水合盐的形成则需要更长的平衡时间。本文的实验方法可为其他油田卤水子体系低温相平衡的研究提供有用信息,进而为油田水低温下结晶析盐规律的研究奠定基础。     

稀土元素原子发射光谱及其谱线干扰的高分辨率ICP—AES研究

本文是系列工作的第五部分。利用光栅刻线为３６００条．ｍｍ＾－１的高分辨单道扫描ＩＣＰ－ＡＥＳ光谱仪,研究了鲁（Ｌｕ）、铥（Ｔｍ）、钇（Ｙ）、镱（Ｙｂ）基体分别对其他１４个稀土元素共６６条“首选分析线”：的光谱干扰情况,获得了相应的光谱干扰轮廓稀土光谱信息。计算了“Ｑ”值和“实际检测限”,为选择在不同稀土基体中的稀土元素最佳分析线提供了参考依据。     

乙酸胁迫酵母细胞凋亡过程中单个线粒体损伤的拉曼光谱分析

应用激光光镊拉曼光谱技术(LTRS)作为一种非入侵分析线粒体的工具,结合氧电极法、紫外分光光度计法,研究乙酸胁迫酵母细胞后提取的线粒体,以及直接胁迫正常酵母细胞的离体线粒体的拉曼光谱.结果显示,乙酸胁迫酵母细胞后提取的线粒体的拉曼光谱,归属于核酸的谱峰(1081和1301 cm-1)、蛋白质的谱峰(872,1445,1604和1657 cm-1)、脂类的谱峰(1125,1301,1445和1657 cm-1)、Cyt c的特征峰(750和1125 cm-1)、线粒体呼吸特征峰(1604 cm-1),都随着诱导程度的加深而降低,与常规法测定的指标呼吸率,磷氧比,细胞色素C含量的降低,MDA含量的升高的变化趋势相似;乙酸直接胁迫线粒体的拉曼光谱,归属于核酸的谱峰(1081和1301 cm-1),蛋白质的谱峰(872,1445,1604和1657 cm-1),脂类的谱峰(1125,1301,1445和1657 cm-1),Cyt c的特征峰(750和1125 cm-1),线粒体呼吸特征峰(1604 cm-1),都随着诱导程度的加深而降低,与常规法测定的指标呼吸率、磷氧比、细胞色素C含量的降低,MDA含量的升高的变化趋势相似.结果表明,乙酸胁迫细胞过程中,乙酸进到细胞内可能直接作用于线粒体,引起线粒体内物质的释放,导致依赖于线粒体途径的细胞凋亡.     

V@CN催化的芳烃的氧气羟基化反应

制备了V@CN催化剂,并用于氧气条件下芳烃的直接羟基化反应。结果表明,在V@CN催化剂作用下,带有不同吸电子基团(CN, NO2, COOH, CF3和COCH3)的芳烃均可被O2氧化得到相应的酚,产率中等。含有卤素(F, Cl和Br)的芳烃也可在该催化体系作用下转化为相应的酚。     

A New 3d-4f Heterobimetallic Complex Based on 4,4?-Dicarboxybiphenyl Sulfone: Synthesis,Crystal Structure and Antifungal Activity

A new 3 d-4 f heterobimetallic complex [PrCu(sba)_2(Hsba)(H_2 O)_3]·H_2 O(1) based on a versatile ligand H_2 sba(H_2 sba = 4,4?-dicarboxybiphenyl sulfone) was prepared and characterized by single-crystal X-ray diffraction, elemental analysis, IR spectroscopy and thermogravimetric analysis. Single-crystal X-ray diffraction indicates that complex 1 belongs to the monoclinic system, space group P2_1/n with a = 12.4642(11), b = 16.0586(16), c = 21.9678(19) ?, β = 92.888(1)o, V = 4391.4(7) ?~3, Z = 4, D_c = 1.800 g·cm~(-3), μ = 1.812 mm-1, M_r = 1190.31, F(000) = 2388, the final R = 0.0663 and wR = 0.1539 for 7737 observed reflections with I 2s(I). Complex 1 exhibits 2D network skeletons which are linked by hydrogen-bonding interactions to give a 3D supramolecular architecture. In addition, the antifungal effects of H_2 sba, metal salts and the title complex have also been studied by disc diffusion method against Colletotrichum gloeosporioides Penz. Complex 1 has better antifungal activity than H_2 sba and the corresponding metal salts. Complex 1 has potential applications in the antifungal activity.     

浅谈物理概念教学

物理概念是通过大量观察、实验,经过分析、比较、综合、归纳、想象、概括等抽象思维而形成,是物理基础知识的重要组成部分,没有精确、严密的物理概念,也就没有定量的物理学．调查发现,我校学生认为物理难学的根本原因是基本概念理解不透彻,以至于听不懂物理规律,     

五元体系Li^+, Na^+, K^+, Mg^2^+/SO~4^2^- - H~2O 25℃相关 系的研究

用等温溶解平衡法研究了五元体系Li^+,Na^+,K^+,Mg^2^+/SO~4^2^--H~2O25℃溶解度,测得了平衡溶液的密度,获得了该五元体系25℃溶解度相图的十个无变量点和十种平衡固相。十个单盐结晶区分别对应于原始组分K~2SO~4,Li~SO~4.H~2O,MgSO~4.7H~2O,水合物Na~2SO~4.10H~2O,复盐3K~2SO~4.Na~2SO~4,Na~2SO~4.MgSO~4.4H~2O,Li~2SO~4.3Na~2SO~4.12H~2O,2Li~2SO~4.Na~2SO~4.K~2SO~4,Li~2SO~4.K~2SO~4和K~2SO~4.MgSO~4.6H~2O,此外没有产生新的复盐或固溶体。用现代电解质溶液理论---Pitzer模型校验该体系的溶解度测定值,结果令人满意。     

氮气射流抑制氢气喷射火的实验研究

为了探究抑制氢气喷射火的有效方法,并揭示氮气射流对氢气喷射火焰的影响规律,开展了一系列氮气作用下氢气喷射火实验。采用喷嘴直径为3mm、滞止压力为10atm的氮气射流,并改变氮气喷射高度和水平喷射距离,对氢气喷射火进行抑制。选择2种典型的氢喷射火,分别为喷嘴直径为3mm、滞止压力为0.1atm的过膨胀亚音速火焰和喷嘴直径为1mm、滞止压力为8atm的欠膨胀超音速火焰。实验结果表明,在氮气射流作用下火焰发生偏转,氢气喷射火长度衰减率随氮气喷射高度增大而减小。当氮气作用于火焰根部时,能有效地扑灭氢气喷射火。随氮气喷射距离增加,氢喷射火长度衰减率减小。另外,欠膨胀超音速氢气喷射火存在火焰抬升现象,氮气更易使喷射火熄灭,且在较大的水平喷射距离下仍能使火焰熄灭;过膨胀亚音速氢气喷射火由于抬升高度不明显,氮气射流灭火效果较差,仅能够在较小的水平喷射距离下使火焰熄灭。