精甲霜灵的电子结构及圆二色谱性质

采用量子化学密度泛函理论在B3LYP/6-311++G**水平上对精甲霜灵分子几何构型进行优化;在优化的基础上进行圆二色谱究。计算结果表明:(1)C(8)=O(9)与N(1)、C(3)=O(4)与O(5)之间均存在p—π共轭,N原子上另外2个取代基分别位于苯环上下方为最稳定构型。(2)VCD谱中,C(10)—H沿C(8)—C(10)—O(11)平面的摇摆振动在1020cm-1处存在正性康登效应;垂直于该平面的摇摆振动在1273cm-1处出现负性康登效应。C(2)原子上的C—H摇摆振动在的1334cm-1处存在强的康登效应。C(3)=O(4)在的1788cm-1处出现较强的吸收峰;C(8)=O(9)由于与手性中心的间隔一个N原子,其在VCD谱中未出现康登效应。(3)甲醇溶液中的理论ECD谱,228nm处存在正性康登效应,与实验值符合较好;同时,理论计算还预测标题化合物在201nm处存在负性康登效应。     

Vague故障诊断方法在振动故障诊断中的应用

提出模糊数据[hij]化成Vague数据[hij]的转化公式：[Ki(hj)=hij=[tij,1-fij]=(hij)2,(hij)1/2],以及Vague集[H]和[G]之间的相似度量公式：[Mm(H,G)=1ni=1n3-f(m)hi-f(m)gi-c(m)hi-c(m)gi-d(m)hi-d(m)gi3+f(m)hi-f(m)gi+c(m)hi-c(m)gi+d(m)hi-d(m)gi]。应用Vague故障诊断方法,进行汽轮发电机组的振动故障诊断,其效果是理想的。     

脂肪醇气相色谱保留指数的预测与估算

通过对46个脂肪醇在不同固定相不同柱温下的631个样本的气相色谱保留指数值(RI)与其部分参数:拓扑指数(mQ)、定位基参数(Sox)、固定液极性值(CP)及柱温(T)建立定量结构-色谱保留相关(QSRR)模型。分别利用多元线性回归(MLR)、偏最小二乘回归(PLSR)、人工神经网络(ANN)建模,同时采用内部及外部双重验证的办法对所得模型稳定性能进行深入分析和检验,建模计算值、留一法(LOO)交互检验(CV)预测值和外部样本预测值的复相关系数Rmax、QLOO和Rexi分别为0．988,0．987和0．989(MLR);0．988、0．975和0．989(PLSR);0．989、0．989和0．991(ANN)。结果表明:所建定量结构保留相关(QSRR)模型具有良好的稳定性和预测能力,较好地揭示了脂肪醇化合物在不同固定相不同柱温上气相色谱保留指数的变化规律。     

脂肪烃类化合物气相色谱保留指数的预测

为了能更好地揭示脂肪烃的气相色谱保留指数与结构的关系,通过对412个脂肪烃类化合物在不同固定相、不同柱温下的1742个样本集的气相色谱保留指数值(RI)与其部分参数相关性的研究,发现RI与拓扑指数(mQ)、分子杂化状态指数(MHSI)、碳原子数(N)、固定液极性(CP)及柱温(T)的关系可表示为:RI=46．6537 15．83520Q 6．02101Q 49．9215MHSI- 62．4378N 2．2836CP 0．6159T(R=0．9954)此式不仅在一定程度上阐明了脂肪烃类化合物RI与其分子结构信息、固定液极性及柱温之间的关系,同时也提供了一种预测脂肪烃类化合物在各种色谱分离条件(不同固定相、不同温度)下RI的新方法。继以留一法(leave-one-out,LOO)进行交互检验,相关系数RLOO=0．9953,说明所建模型具有良好的稳定性和预测能力,较好地揭示了脂肪烃类化合物在不同固定相、不同柱温下气相色谱保留指数的变化规律。     

PAD在反相色谱法测定聚合物有关热力学性质的实验数据处理中的应用

PAD 是一种高效的编程技术。它只需几个简单的框图,就可以自动转换为源程序并予以运行。本文利用 PAD 处理了苯乙烯、丙烯腈和甲基丙烯酸甲酯的三元共聚物及其二元共聚物的共混物的反相色谱法实验数据,给出了玻璃化转变温度和相互作用参数。     

Characterization of the metabolic demands of simulated shipboard Royal Navy fire-fighting tasks.

The purpose of this study was to quantify the metabolic demand of simulated shipboard fire-fighting procedures currently practised by men and women in the Royal Navy (RN) and to identify a minimum level of cardiovascular fitness commensurate with satisfactory performance. Thirty-four males (M) and 15 females (F) volunteered as subjects for this study (n=49). Maximal oxygen uptake (VO2max) and heart rate (fcmax) of each subject was assessed during a standardized treadmill test. During the main trials, volunteers were randomly assigned to complete several 4-min simulated shipboard fire-fighting tasks (boundary cooling (BC), drum carry (DC), extinguisher carry (EC), hose run (HR), ladder climb (LC)), at a work rate that was endorsed as a minimum acceptable standard. Heart rate (fc) and oxygen uptake (VO2) were recorded at 10-s intervals during rest, exercise and recovery. Participants completed all tasks within an allocated time with the exception of the DC task, where 11 subjects (all females) failed to maintain the endorsed work rate. The DC task elicited the highest (p<0.01) group mean peak metabolic demand (PMD) in males (43 ml min(-1) kg(-1)) and females (42 ml min(-1) kg (-1)) who were able to maintain the endorsed work rate. The BC task elicited the lowest PMD (23 ml min(-1) kg(-1)), whilst the remaining three tasks elicited a remarkably similar PMD of 38-39 ml min(-1) kg(-1). The human endurance limit while wearing a self-contained breathing apparatus (SCBA) dictates that RN personnel are only able to fire-fight for 20-30 min, while wearing a full fire-fighting ensemble (FFE) and performing a combination of the BC, HR and LC tasks, which have a group mean metabolic demand of 32.8 ml min(-1) kg(-1). Given that in healthy subjects fire-fighting can be sustained at a maximum work intensity of 80% VO2max when wearing SCBA for this duration, it is recommended that all RN personnel achieve a VO2max of 41 ml min(-1) kg(-1) as an absolute minimum standard. Subjects with a higher VO2max than the above quoted minimum are able to complete the combination of tasks listed with greater metabolic efficiency and less fatigue.     

Measurement of specific movement power application: evaluation of weight lifters

A new dynamometer was developed for the measurement of specific movement power (SMP) exerted by mono- or multi-articular movements. To determine the reproducibility of SMP, two identical test protocols were carried out on separate days for six movement types on seven adult males. The movement types were arm pull (AP), leg rise (LR), knee extension (KE), elbow flexion (EF), hip extension (HE) and squat movement (SQ). Variations in peak power obtained in two tests ranged from 0.7% (AP) to 9.6% (SQ). Coefficients of the test-re-test correlation in peak power ranged from 0.805 (SQ) to 0.961 (AP) and standard errors ranged from 4 W (EF) to 14 W (SQ). SMP in upper extremities increased from 166 W (EF) to 307 W (AP) resulting from the increase in velocity. However, in the movements of lower extremities, SMP increased from 506 W (KE) to 1351 W (SQ) as a result of the increase in force. To evaluate the validity of the SMP, a pull movement in weightlifting was tested and related to the athletic performance on weightlifters. Positive linear correlation (r = 0.862, p<0.001) was observed between SMP and the total weight best records. It is concluded that this newly developed dynamometer has enough reproducibility and validity for evaluating the SMP, which is developed by various joint movement patterns related to the sport. The feasibility of applying this measuring protocol to the testing and training programmes for improving the daily living activities and athletic performances should now be assessed.     

Moments of conjugacy classes of binary words

For each nonempty binary word w=c₁c₂c_q, where c_i{0,1}, the nonnegative integer ∑_i=1^q (q+1−i)c_i is called the moment of w and is denoted by M(w). Let [w] denote the conjugacy class of w. Define M([w])={M(u): u[w]}, N(w)={M(u)−M(w): u[w]} and δ(w)=max{M(u)−M(v): u,v[w]}. Using these objects, we obtain equivalent conditions for a binary word to be an -word (respectively, a power of an -word). For instance, we prove that the following statements are equivalent for any binary word w with |w|2: (a) w is an -word, (b) δ(w)=|w|−1, (c) w is a cyclic balanced primitive word, (d) M([w]) is a set of |w| consecutive positive integers, (e) N(w) is a set of |w| consecutive integers and 0N(w), (f) w is primitive and [w]St.     

Fifteen principles of software engineering

Because the product of software engineering is not physical, physical laws do not form a suitable foundation. Instead, software engineering has had to evolve its principles based solely on observations of thousands of projects. The following are probably the 15 most important principles: (1) make quality number one priority; (2) high-quality software is possible; (3) give products to customers early; (4) determine the problem before writing requirements; (5) evaluate design alternatives; (6) use an appropriate process model; (7) use different languages for different phases; (8) minimize intellectual distance; (9) put technique before tools; (10) get it right before you make it faster; (11) inspect code; (12) good management is more important than good technology; (13) people are the key to success; (14) follow hype with care; and (15) take responsibility. An additional 15 software engineering principles are also listed     

Linear cryptanalysis of NUSH block cipher

NUSH is a block cipher as a candidate for NESSIE. NUSH is analyzed by linear crypt-analysis . The complexity δ = (ε , η) of the attack consists of data complexity ε and time complexity η. Three linear approximations are used to analyze NUSH with 64-bit block. When |K| = 128 bits, the complexities of three attacks are (258, 2124), (260, 278) and (262, 255) respectively. When |K| = 192 bits, the complexities of three attacks are (258, 2157) (260, 2%) and (262, 258) respectively. When |K| = 256 bits, the complexities of three attacks are (258, 2125), (260, 278) and (262, 253) respectively. Three linear approximations are used to analyze NUSH with 128-bit block. When |K|= 128 bits, the complexities of three attacks are (2122, 295), (2124, 257) and (2126, 252) respectively. When |K| = 192 bits, the complexities of three attacks are (2122, 2142), (2124, 275) and (2126, 258) respectively. When |K|= 256 bits, the complexities of three attacks are (2122, 2168), (2124, 281) and (2126, 264) respectively. Two l     

Fast computation of the difference of low-pass transform

This paper defines the difference of low-pass (DOLP) transform and describes a fast algorithm for its computation. The DOLP is a reversible transform which converts an image into a set of bandpass images. A DOLP transform is shown to require O(N2) multiplies and produce O(N log(N)) samples from an N sample image. When Gaussian low-pass filters are used, the result is a set of images which have been convolved with difference of Gaussian (DOG) filters from an exponential set of sizes. A fast computation technique based on ``resampling' is described and shown to reduce the DOLP transform complexity to O(N log(N)) multiplies and O(N) storage locations. A second technique, ``cascaded convolution with expansion,' is then defined and also shown to reduce the computational cost to O(N log(N)) multiplies. Combining these two techniques yields an algorithm for a DOLP transform that requires O(N) storage cells and requires O(N) multiplies.     

Formation of neutral molecules of potential stellar interest by neutralisation of negative ions in a mass spectrometer. The application of experiment and molecular modelling in concert

This paper is a modified version of a lecture which describes the synthesis, structure and reactivity of some neutral molecules of stellar significance. The neutrals are formed in the collision cell of a mass spectrometer following vertical Franck-Condon one electron oxidation of anions of known bond connectivity. Neutrals are characterised by conversion to positive ions and by extensive theoretical studies at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-31G(d) level of theory. Four systems are considered in detail, viz (i) the formation of linear C(4) and its conversion to the rhombus C(4), (ii) linear C(5) and the atom scrambling of this system when energised, (iii) the stable cumulene oxide CCCCCO, and (iv) the elusive species O(2)C-CO. This paper is not intended to be a review of interstellar chemistry: examples are selected from our own work in this area.     

Pointwise stabilizability of families of linear time-invariantplants

The topic of (robust) pointwise stabilizability of families of linear time-invariant (LTI) plants arising from unstructured modeling uncertainty is addressed. The results presented extend some earlier work and show that there is no advantage in using general nonlinear time-varying (NLTV) controllers over LTI ones for certain problems of (robust) pointwise stabilization     

The influence of the surface morphologies of Langmuir Blodgett (LB) thin films of porphyrins on their gas sensing properties

In this work, 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine (OEP) in its free base form and metalated with iron (III) chloride (FeOEP), magnesium(II) (MgOEP) and cobalt(II) (CoOEP) have been used to fabricate Langmuir-Blodgett (LB) thin films. Using the surface pressure-surface area (Π-A) isotherm graphs optimum conditions for thin film deposition have been determined and by changing the deposition parameters various thin films have been deposited. Quartz Crystal Microbalance (QCM) system was used to investigate their gas sensing performances during exposure to Volatile Organic Compounds (VOCs) including chloroform, benzene and toluene. The surface properties have been investigated using Atomic Force Microscopy (AFM) and analyzed together with the QCM results to understand the effect of the surface properties on gas sensing mechanism. It is observed that larger surface area leads to higher response in gas sensing applications in terms of resonance frequency change.     

Diurnal variations of cloud activity in Bangladesh and north of the Bay of Bengal in 2000

The Japanese Geostationary Meteorological Satellite (GMS-5) high resolution (10 km mesh) hourly data are sampled in 1°×1° grid boxes in the domain of 600×600 km over Bangladesh (land) and the north part of the Bay of Bengal (ocean) to obtain diurnal cycle of cloud activity. The cloud embedded area (CEA) shows afternoon (∼1700 LST) and morning (∼0003 LST) peaks over land typically composed of relatively small deep (<214 K) and large shallow (<243 K) convective cloud systems. In contrast, only afternoon (1400-1600 LST) peak is observed over ocean typically composed of small shallow and large deep convective cloud systems. Meanwhile the frequency of the cloud systems exhibits the clear afternoon (∼1600 LST) peak over the land and the ocean that indicates that afternoon is the initiation times of land-based clusters over Bangladesh and water-based clusters in the analyzed ocean (87.44-93.33°E; 15.7-21.08°N).Radar data from Bangladesh Meteorological Department (BMD) for consecutive 135 days from 16 April 2000 over Bangladesh are utilized to obtain the diurnal variations and characteristics of precipitation in relation to cloud activity. The nature of the diurnal cycle of precipitation in Bangladesh is that there is a morning peak at 0600 LST with minimum at noon. The frequency of the echoes exhibits two peaks—one in the afternoon (∼1500 LST) and the other in the morning (0600 LST) hours. The smaller echoes dominate in the afternoon while larger echoes develop in the early morning. The shape, lifetime, horizontal length and movement of the precipitation features in Bangladesh are also investigated using radar data.     

修正Cp_EA-PLS用于多环芳烃光解半衰期QSAR的研究

文章讨论了多环芳烃光解半衰期的QSAR模型.运用量子化学软件包以B3LYP/6-311+C(d)方法计算13种PAHs的量子化学描述符,用修正CP统计量作目标函数并用进化算法(EA)选择变量,然后应用偏最小二乘(PLS)方法给13种PAHs的光降解活性进行建模,模型的相关系数为0.9719,比直接用PLS方法所得到的模型更优越.结果表明模型预测PAHs的光解半衰期有效.     

The analysis of architectural languages for the needs of practitioners

Architectural languages (ALs) have attracted much attention as the modeling notations for specifying and reasoning about important design decisions. In this study, 124 different existing ALs have been analyzed for a set of requirements that are crucial for practitioners. These requirements are concerned with language definition, language features, and tool support. Some of the important findings obtained from the analysis are as follows: (1) performance is the top popular nonfunctional requirement supported by ALs; (2) no ALs offer both textual and visual notation sets, one of which could be used independently; (3) process algebras are the top preferred formal method by formal ALs; (4) the physical, deployment, and operational viewpoints are rarely supported by ALs; (5) the top preferred extension mechanism of the extensible ALs is XML for syntax extension; (6) Java is the top preferred programming language in generating software code; (7) the exhaustive model checking is the top preferred automated analysis method; (8) the logic‐based formal techniques are so popular in specifying system requirements; (9) among the analysis properties considered, consistency is the top supported property for the automated checking; and (10) most ALs do not provide any discussion platform (eg, forums). Hence, these findings can be used by the new AL developers in addressing the needs of practitioners and bridging the gaps in the field. Practitioners can also use the findings to find out about the existing ALs and compare them to choose the one(s) that suits their needs best.     

Preparation of monodisperse polystyrene microspheres and optical performance of its diffusive‐agent application

Abstract— Two monodisperse polystyrene microspheres, 2.76 and 9.25 μm in diameter, were prepared by dispersion polymerization in an ethanol/iso‐propanol/water media. 2,2′‐azobis(isobutyronitrile) (AIBN) and poly(acrylic acid) (PAA) were utilized as the initiator and steric stabilizer, respectively. Optical properties including total transmittance (T%) and transmittance haze (H%) were determined when these two monodisperse polystyrene microspheres were applied as diffusive agents. This paper mainly discusses (1) different particle‐size effects and its hybrid behavior, (2) different thicknesses for the diffusion‐layer effect, and (3) the effects of diffusion‐layer arrangement and direction of incident light on the total transmittance (T%) and transmittance haze (H%).     

有限博弈的矩阵半张量积方法

矩阵半张量积被广泛地应用在有限博弈的研究中,例如:1)演化博弈; 2)势博弈; 3)有限博弈的向量空间分解; 4)基于势博弈的优化与控制; 5)合作博弈等.本文的目的,就是对上述各种应用做一个全面的介绍,包括其原理、主要成果、以及尚待解决的问题.