SiH3与NO2反应机理的理论研究

采用密度泛函B3LYP/6311G和高级电子相关耦合簇CCSD(T)/6311G方法计算研究了SiH3与NO2的反应机理,全参数优化了反应势能面上各驻点的几何构型,用内禀反应坐标(IRC)计算和频率分析方法,对过渡态进行了验证.研究结果表明,SiH3与NO2是一多通道多步骤的反应,经过缔合,氢转移和离解等复杂过程,最终得到5种产物.     

计算平均力势的理论方法

提出了一个用于计算平均力势的普适性的理论框架,方法克服了以前的方法的缺陷,仅仅需要溶剂粒子在单个溶质粒子附近的密度分布作为输入.计算了两个大尺寸溶质粒子浸在小尺寸硬球溶剂浴中的平均力势,理论预言与可能的模拟数据符合.调查了溶剂-溶质相互作用势、溶剂密度、溶质粒子尺寸对过量平均力势的影响.结论是:溶剂粒子在单个溶质粒子附近的减少导致吸引的过量平均力势,而溶剂粒子在单个溶质粒子附近的聚集导致排斥的过量平均力势,高溶剂密度与大溶质粒子尺寸能强化这种趋势.讨论了这种空耗吸引-聚集排斥与生物学中的疏水吸引-水化排斥的联系.     

Generalized lattice model of liquid state and its relation to Ginzburg–Landau theory

Basic principles of the generalized lattice model of multicomponent condensed systems are formulated. Short-range parts of interatomic interactions are taken into account by means of the geometric constraints method. Long-range parts of the interactions are taken into account in mean field approximation. The expression for Helmholtz free energy is obtained. A system of integral equations for the equilibrium distributions of components is derived. The asymptotic properties of its solutions are investigated. Moment expansion of interatomic interactions and localization of integral terms in free energy is obtained. A Ginzburg–Landau-like functional of free energy is derived.     

Charged fluid distribution in higher dimensional spheroidal space-time

A general solution of Einstein field equations corresponding to a charged fluid distribution on the background of higher dimensional spheroidal space-time is obtained. The solution generates several known solutions for superdense star having spheroidal space-time geometry. Formerly V. Regional College of Engineering     

Extended structures and new infinite-dimensional hidden symmetries for the Einstein–Maxwell-dilaton-axion theory with multiple vector fields

A so-called extended elliptical-complex (EEC) function method is proposed and used to further study the Einstein–Maxwell-dilaton-axion theory with p vector fields (EMDA-p theory, for brevity) for . An Ernst-like matrix EEC potential is introduced and the motion equations of the stationary axisymmetric EMDA-p theory are written as a so-called Hauser–Ernst-like self-dual relation for the EEC matrix potential. In particular, for the EMDA-2 theory, two Hauser–Ernst-type EEC linear systems are established and based on their solutions some new parametrized symmetry transformations are explicitly constructed. These hidden symmetries are verified to constitute an infinite-dimensional Lie algebra, which is the semidirect product of the Kac–Moody algebra and Virasoro algebra (without centre charges). These results show that the studied EMDA-p theories possess very rich symmetry structures and the EEC function method is necessary and effective.     

On low order moments of the homodyned-K distribution

Fractional low order moments have been reported as beneficial for sampling computations using the K distribution. However, it has been recently pointed out that this it not the case for the homodyned-K distribution for a tissue discrimination problem. In this paper we show that such an statement is not fully justified. To that end, we follow a standard pattern recognition procedure both to determine class separability measures and to classify data with several classifiers. We conclude that the optimum order of the moments is intimately linked to the specific statistical properties of the tissues to be discriminated. Some ideas on how to choose the optimum order are discussed.     

Construction of universal rotations from point-to-point transformations

For a desired range of offsets, universal rotations of arbitrary flip angle can be constructed based on point-to-point rotations of I(y) with half the flip angle. This approach allows, for example, creation of broadband or bandselective refocusing pulses from broadband or bandselective excitation pulses. Furthermore, universal rotations about any axis can be obtained from point-to-point transformations that can easily be optimized using optimal control algorithms. The construction procedure is demonstrated on the examples of a broadband refocusing pulse, a broadband 120(x) degrees rotation and a z-rotation with offset pattern.     

Heteronuclear decoupling interference during symmetry-based homonuclear recoupling in solid-state NMR

We examine the influence of continuous-wave heteronuclear decoupling on symmetry-based double-quantum homonuclear dipolar recoupling, using experimental measurements, numerical simulations, and average Hamiltonian theory. There are two distinct regimes in which the heteronuclear interference effects are minimized. The first regime utilizes a moderate homonuclear recoupling field and a strong heteronuclear decoupling field; the second regime utilizes a strong homonuclear recoupling field and a weak or absent heteronuclear decoupling field. The second regime is experimentally accessible at moderate or high magic-angle-spinning frequencies and is particularly relevant for many realistic applications of solid-state NMR recoupling experiments to organic or biological materials.     

Effective Hamiltonian for scalar theories in the Gaussian approximation

We use a Gaussian wave functional for the ground state to reorder the Hamiltonian into a free part with a variationally determined mass and the rest. Once spontaneous symmetry breaking is taken into account, the residual Hamiltonian can, in principle, be treated perturbatively. In this scheme we analyze the O(1) and O(2) scalar models. For the O(2)-theory we first explicitly calculate the massless Goldstone excitation and then show that the one-loop corrections of the effective Hamiltonian do not generate a mass.     

贝壳固硫过程热重研究

利用LCT-2型热天平对贝壳的固硫反应过程进行了实验研究。探讨了贝壳在含SO2模拟烟气气氛下的固硫能力、温度特性及SO2浓度对其钙利用率的影响特性;并利用JXA-840扫描电镜实验观察了贝壳与石灰石微观结构特性的主要差别。结果表明:贝壳具有良好的微观结构特性和固硫反应活性,其最佳固硫反应温度比石灰石高出约100℃,大部分贝壳更适合作900~1000℃温度下的燃煤固硫剂。