Identifying aspirin polymorphs from combined DFT-based crystal structure prediction and solid-state NMR

A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated ¹H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs.     

Path integral quantization corresponding to the deformed Heisenberg algebra

In this paper, the deformation of the Heisenberg algebra, consistent with both the generalized uncertainty principle and doubly special relativity, has been analyzed. It has been observed that, though this algebra can give rise to fractional derivative terms in the corresponding quantum mechanical Hamiltonian, a formal meaning can be given to them by using the theory of harmonic extensions of function. Depending on this argument, the expression of the propagator of the path integral corresponding to the deformed Heisenberg algebra, has been obtained. In particular, the consistent expression of the one dimensional free particle propagator has been evaluated explicitly. With this propagator in hand, it has been shown that, even in free particle case, normal generalized uncertainty principle and doubly special relativity show very much different result.     

Boundedness of commutators on homogeneous Herz spaces

The boundedness on homogeneous Herz spaces is established for a large class of linear commutators generated by BMO(R ⁿ ) functions and linear operators of rough kernels which include the Calderón-Zygmund operators and the Ricci-Stein oRfiUatory singular integrals with rough kernels. Project supponed in pan by the National h’atural Science Foundation of China (Grant No. 19131080) and the NEDF of China.     

Integral Kernel Operators on Fock Space – Generalizations and Applications to Quantum Dynamics

A general theory of operators on Boson Fock space is discussed in terms of the white noise distribution theory on Gaussian space (white noise calculus). An integral kernel operator is generalized from two aspects: (i) The use of an operator-valued distribution as an integral kernel leads us to the Fubini type theorem which allows an iterated integration in an integral kernel operator. As an application a white noise approach to quantum stochastic integrals is discussed and a quantum Hitsuda–Skorokhod integral is introduced. (ii) The use of pointwise derivatives of annihilation and creation operators assures the partial integration in an integral kernel operator. In particular, the particle flux density becomes a distribution with values in continuous operators on white noise functions and yields a representation of a Lie algebra of vector fields by means of such operators.     

Wavelet Collocation Methods for a First Kind Boundary Integral Equation in Acoustic Scattering

In this paper we consider a wavelet algorithm for the piecewise constant collocation method applied to the boundary element solution of a first kind integral equation arising in acoustic scattering. The conventional stiffness matrix is transformed into the corresponding matrix with respect to wavelet bases, and it is approximated by a compressed matrix. Finally, the stiffness matrix is multiplied by diagonal preconditioners such that the resulting matrix of the system of linear equations is well conditioned and sparse. Using this matrix, the boundary integral equation can be solved effectively.     

Second-order random wave solutions for interfacial internal waves in N-layer density-stratified fluid

This paper studies the random internal wave equations describing the density interface displacements and the velocity potentials of N-layer stratified fluid contained between two rigid walls at the top and bottom. The density interface displacements and the velocity potentials were solved to the second-order by an expansion approach used by Longuet-Higgins （1963） and Dean （1979） in the study of random surface waves and by Song （2004） in the study of second- order random wave solutions for internal waves in a two-layer fluid. The obtained results indicate that the first-order solutions are a linear superposition of many wave components with different amplitudes, wave numbers and frequencies, and that the amplitudes of first-order wave components with the same wave numbers and frequencies between the adjacent density interfaces are modulated by each other. They also show that the second-order solutions consist of two parts： the first one is the first-order solutions, and the second one is the solutions of the second-order asymptotic equations, which describe the second-order nonlinear modification and the second-order wave-wave interactions not only among the wave components on same density interfaces but also among the wave components between the adjacent density interfaces. Both the first-order and second-order solutions depend on the density and depth of each layer. It is also deduced that the results of the present work include those derived by Song （2004） for second-order random wave solutions for internal waves in a two-layer fluid as a particular case.     

Cycle and circle tests of balance in gain graphs: Forbidden minors and their groups

We examine two criteria for balance of a gain graph, one based on binary cycles and one on circles. The graphs for which each criterion is valid depend on the set of allowed gain groups. The binary cycle test is invalid, except for forests, if any possible gain group has an element of odd order. Assuming all groups are allowed, or all abelian groups, or merely the cyclic group of order 3, we characterize, both constructively and by forbidden minors, the graphs for which the circle test is valid. It turns out that these three classes of groups have the same set of forbidden minors. The exact reason for the importance of the ternary cyclic group is not clear. © 2005 Wiley Periodicals, Inc. J Graph Theory     

On a stochastic nonlinear equation in one-dimensional viscoelasticity

In this paper we discuss an initial-boundary value problem for a stochastic nonlinear equation arising in one-dimensional viscoelasticity. We propose to use a new direct method to obtain a solution. This method is expected to be applicable to a broad class of nonlinear stochastic partial differential equations.

     

可重构制造系统重组过程中设备选择模型的研究

根据生产任务选择加工设备进行制造资源重组是实现可重构制造系统的关键问题之一，由于设备的选择涉及到多种因素，既有定量指标，又有定性指标，传统的依靠人工经验的方法显得力不从心。本文首先结合实际情况，提出了一套设备选择评价体系，通过对模糊判断矩阵采用最小对数二乘法确定各评价因素的权重系数，针对定性指标和定量指标采用不同的方法确定其性能指标值，通过模糊积分对评判指标进行综合评判，最后进行了实例研究。所提出的方法有效地简化了决策过程，为可重构制造系统设备选择提供了一套行之有效的方法。