2-F-环氧丁烷与几种生物小分子间的赝氢键结构

采用密度泛函B3LYP(Becke,three-parameter,Lee-Yang-PaH)/6-311++G**和HF(Hartree Fock)/6-311++G**方法,从理论上探讨了2-F-环氧丁烷分别与几种常见而重要的生物小分子咪唑(Iminazole)、噻唑(Thiazole)和恶唑(Oxazo1e)等分子间的弱相互作用,发现分子间同时存在N…H常规氢键和C-F…H-C赝氢键结构.弱相互作用能计算表明3个复合物的相对稳定性相当.计算结果表明,在C-F…H-C赝氢键结构中,与电子的直接供体F密切相关的共价键C-F键长增大,伸缩振动的频率红移,而作为电子受体的H-C基团,其C-H键伸缩振动光谱蓝移;另外,电子密度拓扑性质表明C-F…H-C赝氢键的共价性及离子性均与常规氢键相当.     

Hirota方程的怪波解及其传输特性研究

求出了高阶Hirota方程在可积条件下的一种精确呼吸子解,并基于此呼吸子解得到了Hirota方程的一种怪波解.在此怪波解的基础上研究了怪波的激发,发现对平面波进行周期性扰动可以激发怪波,对平面波进行高斯扰动可以更快地激发怪波,还可以直接在常数项上增加高斯扰动激发怪波.作为一个实例,采用分步傅里叶方法数值研究了在考虑自频移和拉曼增益时怪波的传输特性,自频移使怪波中心发生偏移,拉曼增益使得怪波分裂得更快,而且拉曼增益值越大怪波分裂得越快,但是拉曼增益对怪波的峰值强度没有明显影响.最后数值模拟了相邻怪波之间的相互作用特点,随着怪波之间距离的减小,怪波将合二为一,成为一束怪波,之后再分裂,并分析了拉曼增益和自频移对怪波相互作用的影响.     

The Interaction of Peregrine Solitons

We theoretically investigate the interaction of two in-phase and out-of-phase Peregrine sofitons in a Kerr nonlinear medium, addressing both the cases of first- and second-order solitons. Upon adjusting the interval between the sofitons, their interactions exhibit different properties. If the interval is sufficiently large, two Peregrine sofitons will propagate individually and will not interact each other. However, if the interval is not very large, the Peregrine solitons will strongly interact and display varying behavior.     

Mn（Ⅱ）,Co（Ⅱ）与HSA相互作用的荧光光谱研究

用荧光光谱法研究了生理ｐＨ和等离子点（ｐＨ＝５．３０）时Ｍｎ（Ⅱ）、Ｃｏ（Ⅱ）与ＨＳＡ的相互作用。根据Ｆｏｒｓｔｅ非辐射能量转移理论,得到了不同ｐＨ时Ｍｎ（Ⅱ）、Ｃｏ（Ⅱ）在ＨＳＡ中的第一强结合位置与Ｔｒｐ－２１４残基间的距离。这一结果远大于文献报道值,根据Ｍｎ（Ⅱ）、Ｃｏ（Ⅱ）在ＨＳＡ中的结合部位及ＨＳＡ的畴结构对这一显著差异进行了讨论。     

质子-中子相互作用玻色子模型SU(3)算法与简单应用

质子-中子相互作用玻色子模型(简称IBM-2)具有很好的壳模型微观基础,是描述中重质量偶偶核结构的标准模型之一.对比早期建立在弱耦合U(5)基底的NPBOS算法,本文介绍基于弱耦合SU(3)基底求解IBM-2模型哈密顿量的新算法结构,通过举例典型相互作用项在SU(3)基底下矩阵元说明如何利用SU(3)群代数技术求解IB...     

新疆理化所合成出具有新颖结构的多金属氧酸盐

多金属氧酸盐(Polyoxometalates,POMs)是一类具有独特的结构和丰富的物理化学性质的金属氧簇杂多化合物,该化合物广泛用于催化、药物载体、光电磁功能材料等方面。由于结构中存在金属离子之间以及其与桥基、端基配体的相互作用,这类化合物种类繁多、结构多变。     

超冷费米原子气的状态方程

理解强相互作用粒子系统的行为是当今凝聚态物理学家所面临的挑战之一.中子星是一类典型的量子多体系统.当中子间的相互作用达到量子力学允许的最大的有效值时,其中所有的物质将共享同样的热力学特性；这样的状态被称为单一性极限(unitary limit).许多理论物理学家认为,6Li超冷费米原子气是研究原子间强相互作用的极佳对象.     

Study on prediction of noise produced by stern wake-duct-propeller interaction

The mechanism and prediction methods of low-frequency discrete spectrmu noise of ducted propellers are studied. The acoustic pressure field of ducted propellers is divided into the propeller radiated field and the duct scattered field based on the linear acoustic theory. First of all, the flow field is analyzed with unsteady panel method to get the unsteady force, and then the pressure data are used as the sources for Ffowcs Williams-Hawings formulation to predict the propeller radiated field, meanwhile, the duct scattered field is obtained by Kirchoff integral equation. Through the analysis and calculation of a ducted propeller case, it is found that the duct scattered sound field is a small quantity compared with propeller radiated sound field under low-frequency and short duct condition; Also the predicted discrete spectrum noise level of ducted propellers is compared with that of full-scale propellers by experiment, verifying the predicted results are able to reflect the full-scale propellers＇ discrete spectrum noise level properly.     

Buckling Analysis of Soft Nanostructure in Nanoimprinting

Nanoimprint lithography is an economical and convenient method for manufacturing nanostructures, which has developed very quickly and has been widely used in the nanoindustry. However, during the process of nanoimprinting, mechanical instabilities of soft nanostructures could lead to buckling. In order to study the mechanism of this problem, we analyze the buckling of one vertical elastic column under its own weight. Based on the comparison between two critical heights of different substrates （rigid and elastic）, we conclude that the approximation of considering the substrate as rigid is acceptable. Furthermore the interaction between columns with the deformation of a substrate could lead to collective buckling. Our theoretical
calculations show that whether the columns are elastic or rigid makes little difference for the buckling modes.     

太阳图的奇优美性和奇强协调性

设k_1,k_2,…,k_n是非负整数,C_n=v_v_2…v_nv_1是有n个顶点n条边的圈,则称图C_n+{v_1v_(11),v_1v_(12),…,v_1v_1k_1,v_2v_(21),…,v_2k_2,…,v_nv_(n1),…,v_nk_n}为(k_1,k_2,…,k_n)轮环图,简记为C(k_1,k_1,…,k_n).研究了太阳图1C_n的奇优美性及其奇强协调性,得到了太阳图1C_n在n为偶数时的奇优美标号算法和奇强协调标号算法,从而证明了太阳图1C_n在n为偶数时是奇优美图和奇强协调图的结论.