Na原子链表面等离激元特性的含时密度泛函研究

本文用含时密度泛函理论研究了线性Na原子链的表面等离激元机理.主要在原子尺度下模拟计算了体系随着原子数增加及原子间距变化的集体激发过程.研究发现线性原子链有一个普遍的特性——存在一个纵模和两个横模.两个横模一般在实验上很难被观测到.纵模随着原子链长度增加,能量红移的同时,该纵模主峰的强度呈线性增长.随着原子个数的增加,端点模式(TE)开始蓝移,能量和偶极强度都逐渐趋向饱和.横模能量被劈裂的原因概括如下:(一)每个位置的电子受到的势不同,在两端的电子受到的势要比在中间的电子受到的势要高,因此两端的电荷积累也比中间多;(二)端点存在悬挂键,所以中间的电子-电子间相互作用与端点的不一样,这两方面又都与原子间距d有关.     

对自由落体的诺维科夫时间与牛顿绝对时间关系讨论

文章首先将史瓦西黑洞场中自由下落质点的固有时(诺维科夫坐标时)公式,由自然单位制化成了国际单位制中的形式.然后,根据牛顿第二定律和万有引力定律,推导出了自由下落质点经历的绝对时间公式,进而证明了广义相对论中自由落体经历的固有时,恰好等于牛顿力学给出的绝对时间.最后,对自由下落质点在黑洞内外经历的时间进行了特例计算.     

桉树杂交种与其亲本的近红外光谱判别

研究桉树控制授粉后目标性状的基因作用方式是探索其基因重组规律的重要内容。常规的数量统计分析精度往往不高,而DNA分析的专业要求高,且费时费力。该研究利用近红外光谱(NIRs)研究不同基因型桉树杂交种、亲本及杂交种与亲本间近红外光谱信息的关系,探索NIRs用于桉树杂交种与其亲本判别的可行性和准确性。以控制授粉的桉树亲本及其杂交F1代材料为对象,每种基因型从各自田间试验分别选取10个单株,采集树冠中上部新鲜健康叶片。用手持式近红外仪Phazir Rx(1624)采集桉树杂交种与其亲本叶片的NIRs信息。每单株选10片完全生理成熟的健康叶片,避开叶脉扫描其正面光谱5次,以50条NIRs信息的均值代表单个叶片的NIRs信息,最终每个基因型获得10条NIRs信息。对原始NIRs采用二阶多项式S.G一阶导数预处理。预处理后的NIRs用于多元统计分析,首先对桉树杂交亲本和子代样本进行主成分分析(PCA),直观展示不同基因型的分类情况。然后运用簇类独立软模式(SIMCA)和偏最小二乘判别分析(PLS-DA)两种有监督的判别模式验证NIRs用于桉树杂交种与其亲本树种的分类判别效果。PCA结果显示,不同的亲本间、杂交种间及杂交种与亲本间样本的主因子得分可以清晰地将各基因型分开。SIMCA模式判别分析中,桉树杂交种样本到亲本PCA模型的样本距离显示,待判别样本能够形成单独的聚类,且能直观反映两者的遗传相似。PLS-DA判别结果显示,桉树杂交亲本的PLS模型能通过预测其杂交子代的响应变量将其与亲本准确分开。结果表明,桉树叶片的NIRs信息可以准确地反映桉树杂交子代遗传信息的传递规律,NIRs判别模型可以准确地将各种基因型予以区分。因此,NIRs信息不仅可用于桉树杂交种和纯种的定性判别,还可以分析桉树基因重组过程中加性遗传效应的大小,从而为桉树遗传基础分析及其育种改良研究提供理论支撑。     

A probabilistic approach to spectral analysis of growth-fragmentation equations

The growth-fragmentation equation describes a system of growing and dividing particles, and arises in models of cell division, protein polymerisation and even telecommunications protocols. Several important questions about the equation concern the asymptotic behaviour of solutions at large times: at what rate do they converge to zero or infinity, and what does the asymptotic profile of the solutions look like? Does the rescaled solution converge to its asymptotic profile at an exponential speed? These questions have traditionally been studied using analytic techniques such as entropy methods or splitting of operators. In this work, we present a probabilistic approach: we use a Feynman–Kac formula to relate the solution of the growth-fragmentation equation to the semigroup of a Markov process, and characterise the rate of decay or growth in terms of this process. We then identify the Malthus exponent and the asymptotic profile in terms of a related Markov process, and give a spectral interpretation in terms of the growth-fragmentation operator and its dual.     

Mass distribution and skewness for passive scalar transport in pipes with polygonal and smooth cross sections

We extend our previous results characterizing the loading properties of a diffusing passive scalar advected by a laminar shear flow in ducts and channels to more general cross‐sectional shapes, including regular polygons and smoothed corner ducts originating from deformations of ellipses. For the case of the triangle and localized, cross‐wise uniform initial distributions, short‐time skewness is calculated exactly to be positive, while long‐time asymptotics shows it to be negative. Monte Carlo simulations confirm these predictions, and document the timescale for sign change. The equilateral triangle appears to be the only regular polygon with this property—all others possess positive skewness at all times. Alternatively, closed‐form flow solutions can be constructed for smooth deformations of ellipses, and illustrate how both nonzero short‐time skewness and the possibility of multiple sign switching in time is unrelated to domain corners. Exact conditions relating the median and the skewness to the mean are developed which guarantee when the sign for the skewness implies front (more mass to the right of the mean) or back (more mass to the left of the mean) “loading” properties of the evolving tracer distribution along the pipe. Short‐ and long‐time asymptotics confirm this condition, and Monte Carlo simulations verify this at all times. The simulations are also used to examine the role of corners and boundaries on the distribution for short‐time evolution of point source , as opposed to cross‐wise uniform, initial data.     

双子佯谬与星际航行

计算了在两个假想的星际航行方案中,与"双子佯谬"相关的时间差别.这种差别体现了惯性与非惯性参考系经历的时间有绝对差异,而不再是"相对"效应.     

Feasibility of application of conductometric biosensor based on acetylcholinesterase for the inhibitory analysis of toxic compounds of different nature

This study was aimed at the development of a conductometric biosensor based on acetylcholinesterase considering the feasibility of its application for the inhibitory analysis of various toxicants. In this paper, the optimum conditions for enzyme immobilization on the transducer surface are selected as well as the optimum concentration of substrate for inhibitory analysis. Sensitivity of the developed biosensor to different classes of toxic compounds (organophosphorus pesticides, heavy metal ions, surfactants, aflatoxin, glycoalkaloids) was tested. It is shown that the developed biosensor can be successfully used for the analysis of pesticides and mycotoxins, as well as for determination of total toxicity of the samples. A new method of biosensor analysis of toxic substances of different classes in complex multicomponent aqueous samples is proposed.     

Molecular design of ambipolar redox-active molecules II: closed-shell systems

This mini-review highlights key structural features that should be taken into account when creating ambipolar redox-active closed-shell metal-free molecules. This type of compound is strongly required for the fabrication of all-organic ‘poleless’ batteries and semiconductors. The suggested strategies aimed at stabilization of both oxidized (cationic) and reduced (anionic) redox-states are based on the comprehensive analysis of the most successful structures taken from the recent publications.     

稳定分层湍流中逆梯度输运的关联分析研究

本文采用关联分析方法研究了稳定温度分层湍流中的结构特性、输运特性，以及热量、动量逆梯度输运现象的尺度效应及其参数演化．首先采用大涡模拟方法对稳定分层湍流中的结构特性和输运特性进行了分析，将逆梯度输运发生的时间尺度作为已知条件，结合关联量分析方法在波数空间中的解析解，对逆梯度输运现象的尺度效应进行了分析研究．结果发现，稳定分层强度较大的流动中发生垂向热量及动量逆梯度输运现象，发生的结构尺度与关联分析所发现垂向热量、动量逆梯度输运的波数形成了呼应．随着分层强度增加，热量、动量的输运强度均受抑制，与逆梯度输运关联的流场结构尺度减小，同样的效应也发生在流场结构向下游演化的过程中．