AEIV结合AHSI用于饱和脂肪酮类物质的13C NMR谱模拟

应用一种反映分子局部微环境描述子--原子电性相互作用矢量（vector of atomic electronegative interaction,AEIV）和原子杂化状态指数（Atomic Hybridation State Index, AHSI）对饱和脂肪酮类化合物的55种分子中的153个¹³C NMR谱建模模拟,应用多元线性回归方法得到定量结构波谱关系(QSSR)模型的复相关系数R_MM=0.997, 标准偏差为SD_MM=7.155. 采用留一法交互检验的结果是R_CV=0.993,SD_CV=10.195. 并随机抽出三部分分子进行检验,得到的相关系数分别是R_MM1=0.996,R_MM2=0.996,R_MM3=0.999. 研究结果表明使用AEIV和AHSI所建模型预测能力是相当稳定的.     

Soliton solution and interaction property for a coupled modified Korteweg-de Vries （mKdV） system

Hirota＇s bilinear direct method is applied to constructing soliton solutions to a special coupled modified Korteweg- de Vries （mKdV） system. Some physical properties such as the spatiotemporal evolution, waveform structure, interactive phenomena of solitons are discussed, especially in the two-soliton case. It is found that different interactive behaviours of solitary waves take place under different parameter conditions of overtaking collision in this system. It is verified that the elastic interaction phenomena exist in this （1＋1）-dimensional integrable coupled model.     

带电多孔二氧化硅纳米颗粒在硫醇/磷脂混合双层膜上的非特异性吸附

制备了表面带阴/阳离子的多孔二氧化硅纳米颗粒, 通过QCM-D研究了颗粒在不同pH值环境下与磷脂膜的非特异性吸附情况. 结果表明, NH₂-MSN 在4–8的pH值范围内与磷脂膜相互吸引, 而COOH-MSN由于与磷脂膜的电性始终保持一致而无法发生吸附现象. 本研究能够帮助理解和预测纳米颗粒与细胞膜间的相互作用, 为药物输运提供载体, 有助于多孔二氧化硅纳米颗粒在药物输运体系中的应用. 关键词： 多孔二氧化硅纳米颗粒 磷脂膜 非特异性吸附 QCM-D     

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.     

Spectroscopy of light nuclei with skyrme-type interactions

Deformed Hartree-Fock calculations are performed for some light nuclei in a large configuration space consisting of first four major shells. The interaction employed is the modified Skyrme interaction in which the deformed density is replaced by the band averaged scalar density that makes the Hamiltonian rotationally invariant rendering the spectroscopic calculations feasible. It is shown that the introduction of density dependence spreads out the energy spectra and that the Skyrme variant SIV which has a weak density dependence gives best overall agreement for energy spectra and the available data for the electromagnetic properties of the nuclei studied. It is found that the maximum contribution to the energy of any state in the low lying spectrum comes from thes-state attractive ands-state repulsive parts of the Skyrme interaction. It is also shown that when two-body density dependent version of Skyrme interaction is used, the Koopmans theorem no longer holds.     

Effects of Organic Acids on the Release of Fruity Esters in Water: An Insight at the Molecular Level

It is well known that organic acids (OAs) could affect the flavour of fruit juices and beverages. However, the molecular mechanism of aroma release is still unclear. In this study, the effects of citric acid (CA), L-(-)-malic acid (MA) and L-lactic acid (LA) on the release of six selected esters and their sensory perception were investigated by means of HS-GC-MS analyses and odour detection threshold determination, respectively. Meanwhile, the density functional theory (DFT) calculation was employed to explore the interaction modes between esters and OAs. HS-GC-MS analyses showed that the concentration and the type of OAs regulated the release of esters. The results were basically consistent with the detection threshold change of those esters. The DFT calculation suggested that the main intermolecular interaction was hydrogen bonds, and several esters could form a ternary ring structure with OAs through hydrogen bonds. The interactions can induce the different release behaviours of esters in OAs water solution. The number of carboxyl functional groups in OAs and the spatial conformation of esters appeared to influence the magnitude of the interaction. The above results demonstrated the mechanism of OAs affecting the release of esters and indicated a possible flavour control way by using different OAs and OA concentrations.     

在不同初态下Dzyaloshinskii-Moriya相互作用及内禀退相干对海森伯系统的量子纠缠的影响

研究了存在内禀退相干时,对于不同的系统初态,具有DM相互作用和各向异性的三粒子XXZ海森伯模型的对纠缠动力学特性.得出了一些结论:系统的对纠缠度与各向异性参数?无关,但内禀退相干对系统的纠缠有明显的抑制作用;在内禀退相干存在时,若系统初态为纠缠态,选择合适的DM相互作用的参数,系统的对纠缠有一个非零的稳定值;系统初态为分离态时,系统的对纠缠会随时间震荡衰减,并且每次震荡会出现纠缠突然死亡现象,系统的对纠缠最终达到解纠缠状态.因此,选择合适的系统初态和DM相互作用参数可以有效地控制系统的对纠缠.     

非等同双原子与双模腔场拉曼相互作用模型的腔场谱

研究了非等同双原子与双模腔场拉曼相互作用模型的腔场谱,分析了谱结构随原子与腔场相对耦合常数R=g2/g1的变化规律,发现R对真空场、弱场、强场谱结构都有不同程度的影响.当R=1或R=0时,一般呈现简并的谱结构,而当R介于0与1之间时,腔场谱一般呈现复杂的非对称多峰结构.同时还发现,当R固定不变时,低频腔场初始场强对高频真空场谱结构也有较明显的影响. 关键词： 量子光学 腔场谱 拉曼相互作用 双模腔场     

A Shortcut Application of a Flory‐Like Model to Asphaltene Precipitation

A model, previously developed to determine the asphaltene precipitation onset, considered that asphaltene separation is ruled by the solvent quality of the surrounding media. Here, it is shown that it is equivalent to Flory‐Huggins model, when it is hypothesized that the asphaltene concentration is always in the instability range. With this, the controversy on the use of a concentration‐dependent model to describe a phenomenon that is practically independent of concentration is by‐passed. Moreover, improvements of the model are presented, together with sensitivity analysis with respect to its parameters. Two field case applications are reported, showing that the model gives a reasonable fit.     

基于腔辅助相互作用的远距离信息传递

提出了一种基于腔辅助相互作用的远距离信息传递的方案.在该方案中,通过让一束相干光和一个囚禁在腔里面的原子进行相互作用,可以使相干光产生一个可控的相位偏移.用这种腔辅助相互作用完成了原子态和光场态之间信息的相互转移.最后我们演示了远距离信息传递方案,该方案在当前实验条件下是可行的,并且在理想条件下,成功的概率几乎为1.