Density functional theory investigation of the structure of SO2 and SO3 on Cu(1 1 1) and Ni(1 1 1)

Density functional theory (DFT) slab calculations, mainly using the generalised gradient approximation, have been used to investigate the minimum energy structures of molecular SO₂ and SO₃ on Cu(1 1 1) and Ni(1 1 1) surfaces. On Ni(1 1 1) the optimal local adsorption structures are in close agreement with experimental results for both molecular species obtained using the X-ray standing wavefield technique, although for adsorbed SO₂ the energetic difference between two alternative lateral positions of the lying-down molecule on the surface is marginally significant. On Cu(1 1 1) the results for adsorbed SO₂, in particular, were sensitive to the DFT functional used in the calculations, but in all cases failed to reproduce the experimentally-established preference for adsorption with the molecular plane perpendicular to the surface. This result is discussed in the context of previously published DFT results for these species adsorbed on Cu(1 0 0). The optimal geometry found for SO₃ on Cu(1 1 1) is similar to that on Ni(1 1 1), providing agreement with experiment regarding the molecular orientation but not the adsorption site.     

考虑材料熔化潜热的高温高压本构

本文在修正的SCG模型基础上，提出了一种考虑了熔化潜热的高温高压本构.该本构所给出的铝的剪切模量的变化分为三个阶段：加工硬化，温度软化和熔化，并在完全熔化点处变为零.并且在前两个阶段，计算的结果与修正的SCG模型所给出的剪切模量的差别不超过4%，这一差别是在动高压实验误差范围之内的，在熔化区所给出的剪切模量与现有的实验数据相符合. 关键词： 剪切模量 熔化潜热 修正的SCG模型 动高压实验     

统计优化迭代法测量质子交换波导折射率分布

提出了一种用于拟合测量渐变波导的折射率分布的新的理论处理。该方法把统计优化手段导入循环迭代法 ,可适用于费米函数这一类曲线变化范围大、且有多个自变量的函数。实验上用焦磷酸质子交换制备了LiNbO3波导样品 ,用该方法对退火后的折射率分布作了测量拟合 ,折射率拟合值与实验值的均方差为± 8.2× 10 - 4。     

斜角入射沉积法制备渐变折射率薄膜的折射率分析

斜角入射沉积法是一种制备薄膜的新颖方法,它可以用来制备渐变折射率薄膜.本文首先探讨了膜料的沉积入射角为α,薄膜柱状生长倾斜角为β时的薄膜的填充系数;之后利用drude理论,分析研究了斜角入射沉积法制备渐变折射率薄膜的折射率与薄膜的入射角和生长方向的关系. 关键词： 斜角入射沉积 渐变折射率 填充系数     

Widely tunable long-period fiber grating with nm-thick higher refractive index film overlay

By introducing a four-layer step-index waveguide modeling, the characteristics of long-period fiber grating (LPFG) with an nm-thick film overlay, which has higher refractive index than that of fiber cladding are investigated in detail. The influence of both the overlay thickness and refractive index on the tuning ability of LPFG is analyzed. The numerical results demonstrate that spectral response of LPFG is divided into three distinct regions as the overlay deposition increases and the shift of resonant wavelength is drastic in some special thickness range. In conjunction with higher-order cladding mode coupling and fiber cladding etching, the sensitivity of LPFG to the overlay refractive index is enhanced significantly and over 120 nm resonant wavelength tunable range is achieved.     

Cyclic cohomology and algebra extensions

We construct a spectral sequence to study cyclic cohomology for an extension A = R/I of algebras. When R is a free algebra we describe the cyclic cohomology of A in terms of traces defined on R or powers of I. Explicit cyclic cocycles representing the cyclic cohomology class belonging to the trace are constructed as analogues of Chern character and Chern-Simons forms.Dedicated to Alexander Grothendieck     

Generalized indices of operators inB(H)

A generalized dimension is further developed. Here subtraction and addition of two generalized dimensions are defined, so that the operations: ∞ ± n = ∞, ∞ + ∞ = ∞, which used to play an inflexible role, are refined and moreover, ∞ - ∞, which used to be meaningless, is done in sense. Then generalized index for semi-Fred-holm operators is developed to wholeB(H), i.e. all of bounded linear operators in Hilbert spaceH. Theorem 2.2 is proved with an example, which is in contradiction to a known proposition for semi-Fredholm operators in form, practically a refined result of the known proposition. Then, it is proved thatB(H) is the union of countably many disjoint arewise connected sets over all the generalized dimensions ofB(H). Project supported by the National Natural Science Foundation of China     

Corrections of proofs for Hansen and Mélot's two theorems

The Randi? index R(G) of a (chemical) graph G is also called connectivity index. Hansen and Mélot [Variable neighborhood search for extremal graphs 6: analyzing bounds for the connectivity index, J. Chem. Inf. Comput. Sci. 43 (2003) 1-14] in their paper, characterized the chemical trees of given order and number of pendent vertices which have the minimum and maximum Randi? index, respectively. In this note, we point out the mistakes in the proofs of their results Theorems 8 and 10, while we still believe that the two theorems are true, and then we give their corrected proofs.     

Na2CO3调质钙基脱硫剂硫化机理实验研究

对经Na2CO3溶液调质石灰石煅烧产物CaO的物理结构及硫化特性进行了研究,发现同等条件下调质后石灰石煅烧产物CaO(M-CaO)比未经调质的CaO(N-CaO)具有更高的钙转化率.利用XRD技术对CaO晶体结构进行了测定,通过比较二者的晶胞参数和晶格畸变度等并结合其孔特性,证实M-CaO之所以比N-CaO具有更高的钙转化率,是由于M-CaO比N-CaO具有更高的晶体缺陷浓度,使得在硫化反应过程中通过产物层的扩散具有更高的离子扩散率.