醇+N-甲基哌嗪二元体系的体积性质

采用振荡管式数字密度计分别测定甲醇、乙醇、正丙醇、异丙醇、丁正醇和异丁醇与N-甲基哌嗪组成的二元体系在298.15K下的密度，计算了超额摩尔体积、超额偏摩尔体积、表观摩尔体积、偏摩尔体积等体积性质，从分子相互作用角度讨论了这些二元体系的体积性质的变化规律，为N-甲基哌嗪的开发和研究提供基础数据和信息。     

Co-P非晶态合金电子性质和局域结构的理论研究

根据Co P非晶态合金结构的短程有序和结构中可能存在P -P相互作用的实验事实 ,选择了单磷原子簇模型ConP(n =1～ 5 )和双磷原子簇模型ConP2 (n =1～ 4 ) ,用密度泛函理论方法对其进行计算 .结果表明 ,在单磷Co2 P( 2 ) 、Co3 P( 1) 及Co4P( 2 ) 模型体系中 ,Co原子供给P原子电子 ,与电负性规则一致 ,同时Co和P之间具较强化学作用 ,可以形成稳定的原子簇 ;而在双磷和单磷原子簇Co5P( 1) 模型体系中 ,形成的原子簇不稳定 ,采用单磷Co2 P( 2 ) 、Co3 P( 1) 及Co4P( 2 ) 模型能较好地反映Co P非晶态合金的结构特点 .     

Atomic-scale simulation of nano-grains:structure and diffusion properties

Nanograins are characterized by a typical grain size from lto 100 nm.Mclecular dynamics aimubations have been carried out for the nanograin sphere with the diameters from 1.45 to 10.12 nm.We study the influence of grain size on structure and diffusion properties of the nanograins.The results reveal that as the grain size is reduced,the fraction of grain surface increases significantly,and the surface width is approximately constant；the diffusicn coefficlent is increased sharply,and the relation of the diffusion coefficient and the grain size is close to exponential relation below 10nm.     

Raman properties embeddedof GaSb nanoparticlesin SiO2 films

The Raman shifts of nanocrystalline GaSb excited by an Ar^ ion laser at wavelengths 514.5, 496.5, 488.0, 476.5,and 457.9nm are studied by an SPEX-1403 laser Raman spectrometer respectively, and they are explained by phonon confinement, tensile stress, resonant Raman scattering and quantum size effects. The Stokes and anti-Stokes Raman spectra of GaSb nanocrystals strongly support the Raman feature of GaSb nanocrystals. The calculated optical spectra compare well with experimental data on Raman scattering GaSb nanocrystals.     

非晶金刚石膜的性能及其应用

非品金刚石薄膜具有超高硬度等一系列优异的特殊性能，为工程界孜孜追求的材料表面镀膜。用百纳科技公司研发制造的过滤阴极真空电弧离子镀膜机镀制的非晶金刚石薄膜，SP^3金刚石结构量≥80％，硬度高，膜／基结合力高，摩擦系数小，耐磨损，耐腐蚀，透光率高，在电子，机械，光学，生物医学上有广泛应用前景。我们已在视窗玻璃，丝锥，模具，硬质合金刀头等产品上成功应用。     

Asymptotics of estimates in constrained nonlinear regression with long-range dependent innovations

The purpose of this paper is to investigate the asymptotic properties of the least squares estimates (L ₂-estimates) and the least absolute deviation estimates (L ₁-estimates) of the parameters of a nonlinear regression model subject to a set of equality and inequality restrictions, which has a long-range dependent stationary process as its stochastic errors. Then we will compare the asymptotic relative efficiencies of the above estimators.     

具有可调紫外滤光性能的富勒烯胺/壳聚糖共混膜的研究

通过溶液共混及流涎成膜法制备了一系列不同C60乙醇胺含量的壳聚糖共混膜。以及含Cu（Ⅱ）的C60乙醇胺/壳聚糖共混膜。研究表明，C60乙醇胺/壳聚糖共混膜具有优异的可调紫外滤光性能，随着C60乙醇胺含量的增加，其紫外滤光波长从200nm红移至400nm左右。在该复合体系中引入Cu（Ⅱ）能有效改善膜的紫外光学性能，同时还初步探讨了这类复合材料的紫外滤光机制。     

激光诱导间质肿瘤热疗的数值模拟和实验研究

本文在考虑生物组织物性动态变化的情况下建立了激光诱导间质肿瘤热疗(LITT)的物理数学模型,采用MonteCarlo方法数值模拟了LITT中激光能量在生物组织内的传输过程,基于Pennes生物传热方程和Arrhenius方程数值求解了组织内的温度分布和热损伤体积的变化,分析了热物性及血液灌注率的动态变化对LITT过程的影响,并与相应的离体实验结果进行了对比。数值模拟结果表明,组织的热物性及血液灌注率的动态变化对于热损伤体积的变化具有重要的影响。因此在激光诱导间质肿瘤热疗的数值模拟中应该考虑热物性及血液灌注率的动态变化以期为临床治疗方案的制定提供更为准确的依据。     

高能、超短脉冲、可调谐激光器用掺镱氟磷酸盐玻璃研究进展

Yb^3 与其它稀土离子相比有最简单的能级结构，这使它具有一些独特的性质，如避免激发态吸收，消除上转换和浓度猝灭等，因此它是高能输出激光器介质的理想掺杂离子。氟磷玻璃综合了氟化物玻璃和磷酸盐玻璃的优点，可降低磷酸盐的声子能量，改善其易吸湿性；提高氟化物玻璃的物理化学性能等，这使它成为稀土掺杂可调谐光纤激光器的很好的掺杂介质。众多研究表明，Yb^3 掺杂氟磷玻璃是一种很有前途的激光工作物质。本文总结了Yb^3 掺杂氟磷玻璃的特点，性质，结构及存在的问题。     

Transport properties of acetone aqueous solutions: molecular dynamics simulation and NMR studies

Two quantities η_rel and are applied to study the nonideal acetone–water association mixture. An all-atom acetone model and a TIP5P water model have been adopted for molecular dynamics simulation. We study the transport properties of the system comparing the 's of strong hydrogen bond and weak contact based on transport properties, MD simulations together with NMR experimental data and find good agreement of concentration dependence, which exhibits the cooperation effect.