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。     

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．     

密度泛函理论研究琥珀酰苯胺和联丁二酰亚胺

通过HF/3- 2 1G从头计算求得琥珀酰苯胺 (PHSIM)和联丁二酰亚胺(BSIM )的内旋转位能曲线 ,在密度泛函理论B3LYP/6 - 31G 水平对能量极小点所对应的稳定构型进行全优化 ,并作集居数分析、自然键轨道分析和简正振动分析 ,获得它们的几何构型、电子结构、红外光谱和热力学性质。结果表明 ,PHSIM和BSIM均以非平面构型存在 ,前者分子中五员环和六员环之间的夹角约为 4 3°;后者的 2个五员环平面相互垂直。它们分子中羰基伸缩振动带均分裂为 2个 ,在PHSIM中为 1 74 0cm-1 、1 795cm-1 ,而在BSIM中为 1 773cm-1 、1 80 2cm-1 ,且低频带的振动强度远大于高频带。由振动频率计算了标题物在 2 98～ 80 0K温度范围的热力学函数 ,通过原子化反应由B3LYP能量估算了它们的标准生成热     

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。     

对混炼型聚氨酯弹性体生胶可塑度影响因素的探讨

详细论述了混炼型聚氨酯弹性体(MPU)的加工过程和特性，通过实验指出了生胶可塑度与MPU的加工过程和质量有密切的关系，影响可塑度的因素有生胶中硬链段的含量、聚酯二醇的结构和生胶的分子量。     

贫燃条件下钙钛矿型催化剂上C_3H_6催化还原NO_x反应的研究

利用柠檬酸络合法制备钙钛矿型复合氧化物 L a0 .8Ce0 .2 Co XFe1- XO3催化剂 ,研究其在贫燃条件下 NOX 的催化还原性能 .实验表明 :在没有水蒸气存在的条件下 ,在 30 0°C时 ,La0 .8Ce0 2 Co O3催化剂上 NOX 的转化率可达 46.8%,这时还原剂丙稀已完全氧化 ;但在水蒸气存在下 ,La0 .8Ce0 2 Co O3催化剂上 NOX的转化率明显下降 ,同时丙稀的完全氧化温度也上升5 0°C～ 1 5 0°C,这主要是由于水蒸气对反应活性中心竞争吸附的缘故 ;而双取代的催化剂La0 .8Ce0 2 Ce0 .2 Fe0 .8O3和 La0 .8Ce0 2 Co0 .8Fe0 .2 O3催化剂具有相当的催化活性和较好抗水蒸气能力 ,这可能是由于 Ce O2 和 Co Fe O3之间的协同作用增加了氧空位 ,从而弥补了由于水蒸气竞争吸附所导致的活性下降