Molecular dynamics of polycrystalline cellobiose studied by solid-state NMR

Molecular motions of polycrystalline cellobiose have been investigated by measuring proton spin–lattice relaxation times, T₁ and T_1ρ, and the second moment, M₂, in both protonated and D₂O exchanged forms over the temperature range 120–380 K. T₁ relaxation is dominated by the motions of hydroxyl groups between 150 and 380 K, characterised by an activation energy of about 8.74 kJ/mol, whereas T_1ρ relaxation is driven by the motions of the same groups between 120 and 300 K. T_1ρ results suggest that hydroxyl groups have a distribution of dynamics. Motion of methylene groups was detected in the second-moment experiments at about 350 K, characterised by activation energy of about 40 kJ/mol. Consideration of the calculated and observed rigid-lattice second moments suggests that the reported X-ray data are incorrect for the inter-proton distance on C6′. ¹³C CPMAS spectra of both protonated and deuterated cellobiose have also been measured. Spectra of the deuterated material showed the existence of a second crystalline form in addition to the normal form.     

Structural features of toxic chemicals for specific toxicity

We have studied the structural features of toxic chemicals from the RTECS database associated with specific toxicity. The frameworks, functional groups, and structure patterns of molecules are taken into account. Potential active frameworks, groups, and structure patterns for specific toxicity are gained by computational chemistry approaches. These structural features of toxic chemicals will be helpful in understanding activities of toxic chemicals and useful in predicting the toxicity of chemicals, especially in the early stage of drug design.     

Practical scheme for polarization-insensitive and frequency-conversion interval independent four-wave mixing in semiconductor optical amplifiers

A practical scheme for polarization-insensitive and frequency-conversion interval-independent four-wave mixing in an optical loop configuration is proposed that uses one conventional semiconductor optical amplifier device and two perpendicular polarized pump sources. The significant advantages of this technique are simplicity of configuration, efficient conjugate power generation, effective suppression of the signal and one pump wave at the output port, and reduction in noise.     

The Existence of Positive Solutions to Neutral Differential Equations

In this paper, we shall consider a class of neutral differential equations of the form

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where τ (0, ∞), σ [0, ∞), Q(t) C([t₀, ∞), R ⁺ ), r(t) C([t₀, ∞), (0, ∞)) with r(t) nondecreasing on [t₀ − τ, ∞). We shall show that all positive solutions of ( * ) can be classified into four types, A, B, C, and D, and we shall obtain sufficient and necessary conditions for the existence of A-type, B-type, and D-type positive solutions of ( * ), respectively. A sufficient condition for the existence of C-type positive solutions of ( * ) is also given. Finally, we shall offer a sharp oscillation result for all solutions of ( * ). Our results generalize and improve those established in B. Yang and B. G. Zhang (Funkcial. Ekvac.39 (1996), 347–362).     

带模糊约束的最小费用流问题

本文首次提出了带模糊约束的最小费用流问题,建立了相应的数学模型并给出了求解这一模型的有关算法。最后,给出了一个具体实例。     

一阶时滞微分方程解的零点分布

Abstract. The paper gives two estimates of the distance between adjacent zeros of solutions     

磁通钉扎液体的动力学特性

依据Ｍａｌｏｚｅｍｏｆｆ和Ｇｒｉｅｓｓｅｎ等建议的表征高温超导体有效钉扎势的唯象表式Ｕ（Ｔ,Ｂ,Ｊ）＝Ｕｏ（Ｔ,Ｂ）／μ（Ｔ,Ｂ）［Ｊｃ（Ｔ,Ｂ）／Ｊ）＾μ（Ｔ,Ｂ）－１］和热激活涡旋运动模型,并通过ＹＢａ２Ｃｕ３Ｏ７－δ薄膜直流传输特性的测量结果,利用“函数唯一性”数据处理方法,研究了钉扎液体的玻璃态指数μ（Ｔ,Ｂ）随温度与外磁场的负值函数形式。以及钉扎势垒Ｕｏ（Ｔ,Ｂ）和Ｊｃ（Ｔ,Ｂ）随外场与     

Design criteria of a chemical reactor based on a chaotic flow

We consider the design criteria of a chemical mixing device based on a chaotic flow, with an emphasis on the steady-state devices. The merit of a reactor, defined as the Q-factor, is related to the physical dimension of the device and the molecular diffusivity of the reactants through the local Lyapunov exponents of the flow. The local Lyapunov exponent can be calculated for any given flow field and it can also be measured in experimental situations. Easy-to-compute formulae are provided to estimate the Q-factor given either the exact spatial dependence of the local Lyapunov exponent or its probability distribution function. The requirements for optimization are made precise in the context of local Lyapunov exponents. (c) 1999 American Institute of Physics.     

多波长系统孤子耦合方程的可积性

多波长系统孤子耦合方程存在Lax对，具有可积性，利用Hirota双线性方法求出了孤子耦合方程的单孤子解和双孤子解. 关键词： Lax对 Hirota双线性变换 可积性     

闭壳层原子相关效应的多体理论计算：Ne原子基态相关能

对coupled-pair many-electron theory(CPMET)展开中的非线性四体效应采取了近似处理,用角动量图技术和两体函数方法得到了适用于一般闭壳层原子的径向微分方程。然后以X_a模型作为零级近似,通过迭代求解成功地计算了Ne原子基态的任意阶相相关能,从而说明至少对于闭壳层原子体系而言,用X_a模型作零级近似同样可以进行成功的多体理论计算。