SF,F_2和SF_2分子的结构与势能函数

在6 311+G(2df,2pd) 和6 311+G(p,d)基组水平上,采用二次组态相互作用(QCISD)方法,对 SF2,SF,F2 分子进行了理论计算,得到了它们的结构参数、能量、谐振频率和力学性质,其结果与实验值符合得非常好.在此计算的基础上,用二原子分子Murrell Sorbie势能函数得到了 SF和 F2 分子的势能曲线,并推导出其光谱数据和力常数, 通过多体展式理论方法推导出了SF2 分子的解析势能函数,该函数正确反映了SF2 分子的结构特征和能量变化.     

纳米SiO2对UHMWPE溶液流变性质及其结晶性能的影响

将纳米SiO2经偶联剂处理后，采用溶液共混法制成UHMWPE／纳米SiO2溶液。研究了表面处理后纳米SiO2在UHMWPE中的分散性能和纳米粒子及抗氧剂的添加对溶液粘度及结晶性能的影响。结果表明：表面处理后纳米SiO2在UHMWPE溶液中可达到纳米级均匀分散；溶液粘度及粘流活化能随纳米粒子加入量的增加而增大；抗氧荆和纳米粒子的添加对PE的结晶形态都没有影响；抗氧剂的加入使UHMWPE的结晶度变大，晶粒尺寸变小，而纳米SiO2粒子的加入使UHMWPE的结晶度变小，晶粒尺寸变大。     

V型滤池进水渠配水均匀性探讨

沿程能量损失和水流动能的变化引起V型滤池配水渠水面高程沿程变化,造成滤池配水的不均匀.基于流体力学基本原理,推导出配水渠内水面升降的计算公式,并做了配水均匀性的定量分析.根据配水渠内水面高程的变化容易算出各配水堰顶高程的调整量,按此方法调整配水堰顶高程,可显著改善滤池配水的均匀性     

NaCl状态方程的分子动力学模拟

利用在分子动力学中引入壳层模型方法，模拟了高温高压下NaCl的状态方程．在压强上升到300kbar的广泛温度范围内，分子动力学模拟的状态方程和实验值吻合的很好，同时也进一步研究了温度300K压强上升到300kbar时NaCl的体积压缩率．     

碳纳米管的抗弯刚度

通过对单壁碳纳米管的独特结构的仔细分析，运用分子力学方法，得到了单壁碳纳米管抗弯刚度的计算公式，其结果与目前公认的单壁碳纳米管的有效抗弯刚度吻合得很好．基于单壁碳纳米管的分析结果，提出了一种新的计算多壁碳纳米管抗弯刚度的方法，并推导了多壁碳纳米管的抗弯刚度公式．该公式能在极限条件下很好的还原为经典弹性力学中的抗弯刚度公式，并清楚地反映单壁碳纳米管抗弯刚度不能由经典弹性力学抗弯刚度公式计算的本质原因．结果很好地解释了多壁碳纳米管的屈曲波长与经典预言偏差很大的现象．     

金代铜镜制作的成就与问题

以往的考古界和美术界都对汉唐铜镜十分重视，这方面的著录及文献资料堪称丰富，而对于金代的铜镜没有引起足够的重视。中国古代铜镜的铸造高峰是汉唐，而到了金时又迎来了另一个高峰。对其进行深入的研究是很有必要的，因为可以从金代铜镜的研究上折射出金一代政治、经济、军事和民俗的若干问题，特别是通过它的纹饰和铭文所反映出的一些政治、经济、文化内容早已远远超出了铜镜本身所具有的实用价值和工艺美术的审美价值，对于北方民族文化艺术研究的拓展无疑提供了更多的实用史料。     

Cryptomelane（KxMn8-xO16）： Natural active octahedral molecular sieve（OMS-2）

The Xiangtan manganese deposit (XTM) used to be considered a supergene oxide manganese ore in South China. We reported a new identification of the naturally outcropping cryptomelane by examining the physical, chemical and structural features of the XTM supergene oxide manganese ore. The MnO2 content was over 90%, K2O more than 3%, and water from 2.2%-3.1% which is similar to one in zeolite. The cell parameters of the cryptomelane were given as a0 = 0.9974 nm, b0 = 0.2863 nm, c0 = 0.9693 nm and β= 91.47°. There was a larger pseduotetragonal tunnel in the natural cryptomelane that was formed by [MnO6] octahedral double chains with aperture of 0.462×0.466 nm2, filled with K cations resulting in some Mn3+ substituting for Mn4+ to balance the negative charges of structure. The finding is important not only for prospecting manganese resources in South China, but also in application of octahedral molecular sieve of natural cryptomelane as that developed in the tetragonal molecular sieve of natural zeolite o     

Initial organic geochemical investigation on Late Neoproterozoic-Early Cambrian sediments in the Yangtze region, China

Totally 19 samples of typical Upper Proterozoic-Lower Cambrian sedimentary rocks were collected and analyzed for an organic geochemical investigation. Almost all these rocks have high TOCs, super-maturities and similar biomarker distribution. As an exception, however, the Sinian Nantuo Tillite shows much lower TOCs and little phytane and pristane in comparison with those in other strata, which implies a very faint photosynthetic process, and a restricted euphotic zone and quite limited sunlight within the sedimentary water column during the Sinian glaciation age in the western Yangtze region providing an evidence for palaeo-oceanic environment of the Neoproterozoic Snowball Earth age.     

Design and application of 60mer oligonucleotide microarray in SARS coronavirus detection

In April 2003, a novel coronavirus[1,2] which was associated with cases of Severe Acute Respiratory Syn-drome (SARS) was first isolated and sequenced in Canada. The genome of SARS coronavirus (SARS-CoV) is 29727[3] nucleotides in length and has 11 known open reading frames (ORFs). Although the genome organiza-tion of this virus is similar to that of other coronaviruses, phylogenetic analyses and sequence alignment show that SARS-CoV is not closely related to any of the previously ch…     

DNA分子标记在果树上的应用

介绍了在果树上常用的DNA分子标记的原理和特点，并对其在果树的分子遗传图谱和指纹图谱的构建，品种鉴别、系谱分析和分类，基因定位与分子标记辅助选择等方面的应用进行了综述。