H_2+He流体混合物在部分离解区的物态方程

H2+He流体混合物在高温高压下由于氢的离解化学反应形成由H2,H,He三种粒子构成的混合体系,此时粒子间的相互作用较为复杂,离解能也会由于粒子间的这种复杂相互作用而降低.本文利用自洽流体变分理论来研究部分离解区H2+He流体混合物的高温高压物态方程,模型考虑了各种粒子间的相互作用及由温致和压致效应引起的离解能降低的自洽变分修正,并通过自洽流体变分过程对非理想的离解平衡方程求解得到粒子数密度分布,进而对自由能求导获得体系的热力学状态参量.计算结果与已有的冲击波实验数据、蒙特卡罗模拟及其他理论计算进行了比较.     

人工合成铁叶啉Fe(OEP) Cl弛豫现象的穆斯堡尔研究

本文报道了人工合成铁叶啉-Fe(OEP)Cl,Fe(NO₂)(OEP)Cl和Fe(NO₂)₂(OEP)Cl,在77K、300K和室温下外加5KOe磁场时测得的穆斯堡尔谱。用电子自旋-自旋弛豫机制解释了谱线的变化,并讨论在叶淋环中位取代不同数目的(NO₂)基所引起同质异能移位的微小变化。     

一种抑制合成孔径雷达图像相干斑的各向异性扩散滤波方法

本文提出了一种抑制合成孔径雷达图像乘性相干斑噪声的各向异性扩散滤波新方法.该方法将受自适应耦合函数控制的平均曲率运动嵌入到传统相干斑抑制的各向异性扩散方程中,形成了一种可有效抑制边缘区域相干斑与同质区块效应现象的各向异性扩散新方程,同时在新建的扩散方程中,引入了由改进Frost滤波与局部方向比率联合构建的一种带方向约束的新扩散函数,进一步削弱了块效应现象且明显改善了抑斑图像的边缘抖动扭曲问题.实验结果表明该方法在有效保护图像边缘的同时,能充分平滑同质区与边缘区域的相干斑,明显削弱块效应现象,有效改善抑斑图像边缘抖动扭曲问题,而抑斑图像无论视觉效果还是参数指标均比多种传统抑斑方法更具优势.     

椭圆偏振技术研究VHF-PECVD高速沉积微晶硅薄膜的异常标度行为

采用VHF-PECVD技术高速沉积了不同生长阶段的微晶硅薄膜,通过椭圆偏振技术研究了生长过程中微晶硅薄膜表面粗糙度的演化.实验结果表明,沉积气压P_g=300 Pa时,β=0.81,其超出标度理论中β最大值为0.5范围,出现异常标度行为.这表明微晶硅薄膜高速生长中还存在其他粗糙化增加的因素,此粗糙化增加的因素与阴影作用有关. 关键词： 微晶硅薄膜 椭偏光谱法 生长机制 表面粗糙度     

氢气在炭狭缝微孔内吸附的预测

通过边界的平均场近似,推导二平板狭缝孔格子理论Ono-Kondo吸附等温方程。利用格子模型特性和微观物理学理论,计算氢分子在石墨平面的最大吸附容量。比较由氢分子在石墨平面二典型聚集状态标定的Ono-Kondo方程,并用预测精度较高的方程计算了与文献相同条件下的吸附等温线。在比较了计算结果、试验结果和GCMC分子模拟结果后,对Ono-Kondo吸附等温方程的特点、理论基础作了分析,指出了方程的适用范围。     

A three‐dimensional Cartesian cut cell method for incompressible viscous flow with irregular domains

A three‐dimensional Cartesion cut cell method is presented for the simulations of incompressible viscous flows with irregular domains. A new model (referred to as ‘6+N’ model) is proposed to describe arbitrarily shaped cut cells and treat all the cells as polyhedrons with 6+N faces. The finite volume discretization of the Navier–Stokes equation is then implemented by using the ‘6+N’ model to separate the surface flux integrals into two parts, that is, the fluxes through the basic face of the hexahedron and those through the cutting surfaces. The previously proposed Kitta Cube algorithm and volume computer‐aided design platform (J. Comput. Aided. Des. 2005; 37(4): 1509–1520. Doi:10.1016/j.cad.2005.03.006) are adopted to generate cut cells and provide shape data and physical attributes for the numerical analysis. A modified SIMPLE‐based smoothing pressure correction scheme is applied to suppress checkerboard pressure oscillations caused by the collocated arrangement of velocities and pressure. The calculation accuracy of the numerical method expressed by L₁ and L _∞ norm errors is first demonstrated by the simulation of a pipe flow. Then its feasibility, efficiency, and potential in engineering applications are verified by applying it to solve natural convections between concentric spheres and between eccentric spheres. The heat transfer patterns in eccentric spheres are also obtained by using the numerical method. Copyright © 2011 John Wiley & Sons, Ltd.     

氘化对KH2PO4晶体微观缺陷影响的正电子湮没研究

采用传统降温法从不同程度氘化(x=0, 0.51, 0.85)的生长溶液中生长氘化KH₂PO₄(KDP) 晶体, 利用正电子湮没技术(正电子寿命谱和多普勒展宽谱)、结合X射线衍射谱(XRD) 结构分析, 对KDP晶体氘化生长的微观缺陷进行了研究, 讨论了氘化程度对晶体内部微观结构特性、缺陷类型和浓度的影响. XRD结果显示晶胞参数a, b值随氘含量的增加而增加, c值无明显变化; 正电子寿命谱结果发现随着氘化浓度的提高, KDP晶体内部中性填隙缺陷以及氧缺陷不断增加, 引起晶体晶格畸变; 氢空位、K空位、杂质替位缺陷不断发生缔合反应形成复合缺陷, 缺陷浓度不断减少; 团簇、微空洞等大尺寸缺陷也在不断发生聚合反应, 缺陷浓度表现为不断减少. 多普勒实验结果表明随着氘化程度的提升, 晶体内部各类缺陷表现为同步变化. 实验结果表明, KDP晶体在低浓度氘化生长(50%以内)下缺陷反应较弱, 而在高浓度氘化(50%以上)下的缺陷反应显著增强.     

Temperature Dependence of 1H Paramagnetic Chemical Shifts in Actinide Complexes,Beyond Bleaney's Theory: The AnVIO22+–Dipicolinic Acid Complexes (An=Np,Pu) as an Example

Actinide +VI complexes ( = , and ) with dipicolinic acid derivatives were synthesized and characterized by powder XRD, SQUID magnetometry and NMR spectroscopy. In addition, and complexes were described by first principles CAS based and two-component spin-restricted DFT methods. The analysis of the ¹H paramagnetic NMR chemical shifts for all protons of the ligands according to the X-rays structures shows that the Fermi contact contribution is negligible in agreement with spin density determined by unrestricted DFT. The magnetic susceptibility tensor is determined by combining SQUID, pNMR shifts and Evans’ method. The SO-RASPT2 results fit well the experimental magnetic susceptibility and pNMR chemical shifts. The role of the counterions in the solid phase is pointed out; their presence impacts the magnetic properties of the complex. The temperature dependence of the pNMR chemical shifts has a strong contribution, contrarily to Bleaney's theory for lanthanide complexes. The fitting of the temperature dependence of the pNMR chemical shifts and SQUID magnetic susceptibility by a two-Kramers-doublet model for the complex and a non-Kramers-doublet model for the complex allows for the experimental evaluation of energy gaps and magnetic moments of the paramagnetic center.     

Real‐Time Measurement of the Size Distribution of Diesel Exhaust Particles using a Portable 4‐stage Electrical Low Pressure Impactor

For this study, a 4 stage electrical low pressure impactor was designed to measure the real‐time size distribution of diesel particulate matter (DPM). For the performance evaluation, sodium chloride (NaCl) particles and dioctyl sebacate (DOS) particles were used. After evaluating the collection efficiency of each stage of the impactor, the size distributions of test particles were estimated using electrical current data and their inversion algorithm, and this was found to agree with the results obtained by a scanning mobility particle sizer (SMPS). For measurement of DPM, a common‐rail direct injection (CRDI) diesel engine, for engine speeds of 1,200 rpm and 1,500 rpm at 2.7 kgf·m, was used. Therefore, it was found that the size distribution of the DPM could be easily obtained, with the currents measured by the impactor and the data inversion algorithm, in less than 5 seconds. Furthermore, the effective density of the DPM could be obtained using the calculated results and the SMPS data.     

Predicting hiCE inhibitors based upon pharmacophore models derived from the receptor and its ligands

Human intestinal carboxyl esterase (hiCE) is a drug target for ameliorating irinotecan-induced diarrhea. By reducing irinotecan-induced diarrhea, hiCE inhibitors can improve the anti-cancer efficacy of irinotecan. To find effective hiCE inhibitors, a new virtual screening protocol that combines pharmacophore models derived from the hiCE structure and its ligands has been proposed. The hiCE structure has been constructed through homology techniques using hCES1’s crystal structure. The hiCE structure was optimized via molecular dynamics simulations with the most known active hiCE inhibitors docked into the structure. An optimized pharmacophore, derived from the receptor, was then generated. A ligand-based pharmacophore was also generated from a larger set of known hiCE inhibitors. The final hiCE inhibitor predictions were based upon the virtual screening hits from both ligand-based and receptor-based pharmacophore models. The hit rates from the ligand-based and receptor-based pharmacophore models are 88% and 86%, respectively. The final hit rate is 94%. The two models are highly consistent with one another (85%). This proves that both models are reliable.