Study on QSPR of alcohols with a novel edge connectivity index F-m

A novel edge degree f(i) for heteroatom and multiple bonds in molecular graph is derived on the basis of the edge degree delta(e(r)). A novel edge connectivity index F-m is introduced. The multiple linear regression by using the edge connectivity index F-m and alcohol-type parameter delta, alcohol-distance parameter L can provide high-quality QSPR models for the normal boiling points (BPs), molar volumes (MVs), molar refraction (MRs), water solubility(log(1/S)) and octanol/water partition (logP) of alcohols with up to 17 non-hydrogen atoms. The results imply that these physical properties may be expressed as a liner combination of the edge connectivity index and alcohol-type parameter, 6, alcohol-distance parameter, L. For the models of the five properties, the correlation coefficient r and the standard errors are 0.9969,3.022; 0.9993, 1.504; 0.9992, 0.446; 0.9924,0.129 and 0.9973,0.123 for BPs, MVs, MRs, log(1/S) and logP, respectively. The cross-validation by using the leave-one-out method demonstrates the models to be highly reliable from the point of view of statistics.

Calculation of chemical bond parameters in RBa2Cu4O8(R = Dy,Ho,Er,Tm,Yb) and Y2Ba4Cu7O14.3

Chemical bond parameters in RBa2Cu4O8(R = Dy, Ho, Er, Tm, Yb) and Y2Ba4Cu7O14.3 were calculated by using complex chemical bond theory. The results indicated that the bond covalency in CuO chain was larger than that in CuO2 plane. For metal atoms, the bond covalency of five coordinated case was larger than that of six coordinated case.

Investigation of a series of synthetic cationic porphyrins using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry

Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOFMS) was used to study a series of synthetic cationic porphyrins as the perchlorate and bromide salts. This work presents the analytical results for the porphyrins obtained using 2,5-dihydroxybenzoic acid (DHB) and 1,8,9-anthratriol as matrices. The selective use of matrix affects ion formation from these porphyrins. By using DHB as the matrix, we not only observed [M - nCIO(4)](+) (n = 1-4) ions, but also obtained [2M - nCIO(4)](+) (n = 2-7) ions from the synthetic cationic porphyrins. The space volume of the side chains (R groups) and the nature of the anions (Br- or CIO4-) affected the relative importance of monomeric and dimeric ions of the porphyrin. The possible mechanisms of desorption and ionization of these cationic porphyrins were also considered in this study. MALDI-TOFMS proved to be a very useful method for obtaining structural information on these synthetic cationic porphyrins. Copyright (C) 1999 John Whey & Sons, Ltd.

The influence of bond valence on bond covalency in RMn2O5 (R=La, Pr, Nd, Sm, Eu)

The relationship between bond valence and bond covalency in RMn2O5 (R = La, Pr, Nd, Sm, Eu) has been investigated by a semiempirical method. This method is the generalization of the dielectric description theory of Phillips, Van Vechten, Levine and Tanaka scheme. The results indicate that larger valences usually result in higher bond covalencies, in good agreement with the point that the excess charge in the bonding region is the origin of formation of bond covalency. Other factors, such as oxidation state of elements, only make a small contribution to bond covalency.

Bond covalencies in R2BaCuO5 (R = Sm, Gd, Dy, Ho, Y, Er, Tm, Yb, Lu)

Bond covalencies in R2BaCuO5 (R = Sm, Gd, Dy, Ho, Y, Er, Tm, Yb, Lu) were calculated by means of a semiempirical method. This method is the generalization of the dielectric description theory of Phillips-Van Vechten-Levine-Tanaka scheme. The present paper presents the formula concerning the decomposing of complex crystals which are usually anisotropic systems into the sum of binary crystals which are isotropic systems. It can be seen that although the bond covalency is related to many physical quantities, it is mainly influenced by bond valence or bond charge, and a higher bond valence will produce higher bond covalency.

The bond ionicity in RBa2Cu3O7 (R=Pr, Sm, Eu, Gd, Dy, Y, Ho, Er, Tm)

RBa2Cu3O7 (R = Pr, Sm, Eu, Gd, Dy, Y, Ho, Er, Tm) has been studied using complex chemical bond theory. The results indicated that with the decreasing of R radius, the ionicities for all considered types of bond decrease. This is in good agreement with the experimental fact that T-c decreases with the decreasing of R radius. PrBa2Cu3O7 with no Ba-site Pr in this calculation is also predicted to be a superconductor. This supports the conclusion obtained by Blackstead et al. The ionicity for each bond obeys the following order: Ba-O > R-O > Cu(2)-O(1) > Cu(2)-O(2,3) > Cu(1)-O(4) similar to Cu(1)-O(1).

Matrix-bound phosphine: A new form of phosphorus found in sediment of Jiaozhou Bay

Matrix-bound phosphine (PH3), a new form of phosphorus, was found in sediment of Jiaozhou Bay in December 2001. Concentration and distribution of PH3 in different layers of sediment with different stations were analyzed. The results show that PH3 concentrations are various with different layers and different stations. PH3 concentrations in the bottom layer of sediment (20-30 cm) are usually higher than those in the surface layer (0-4 cm). The highest PH3 concentration in our investigation reaches 685 ng/kg (dry), which is much higher than those in terrestrial paddy soil, marsh and landfill that have been reported up to now. The correlation analysis indicates that there is no apparent correlation between the concentrations of PH3 and inorganic phosphorus in sediment. However, the correlation between the concentrations of phosphine and organic phosphorus in the bottom layer of sediment is remarkable (R-2=0.83). It is mainly considered that PH3 in sediment of Jiaozhou Bay is produced from the decomposition of organic phosphorus in the anaerobic condition, and so PH3 concentrations are related to organic phosphorus concentration and anaerobic environment in sediment. The discovery of PH3 in sediment will give people some new ideas on the mechanisms of phosphorus supplement and biogeochemical cycle in Jiaozhou Bay.

轮式移动机器人轨迹跟踪的最优控制

深入分析了轮式移动机器人的运动状态,建立了WMR路径偏差系统的非线性数学模型。应用小偏差线性化理论,将该多输入多输出非线性系统简化成一个单输入单输出线性系统。然后基于线性二次型调节器理论进行了系统最优控制器的设计,并针对该理论中加权矩阵Q与R难以确定的问题,从控制效果出发,采用自适应遗传算法对其进行了优化。实现了移动机器人对预定轨迹的满意鲁棒跟踪,同时满足了实时性要求。实验结果证明了该方法的正确性与实用性。

Theory for determining alignment parameters of symmetric top molecule using (n+1) LIF

Expressions used for extracting the population and alignment parameters of a symmetric top molecule from (n + 1) laser-induced fluorescence (LIF) are derived by employing the tensor density matrix method. The molecular population and alignment are described by molecular state multipoles. The LIF intensity is a complex function of the initial molecular state multipoles, the dynamic factors, and the excitation-detection geometrical factors. The problem of how to extract the initial molecular state multipoles from (2 + 1) LIF, as an example, is discussed in detail. (C) 2000 American Institute of Physics. [S0021-9606(00)30744-9].

Single Mueller matrix description of the propagation of degree of polarisation in a uniformly anisotropic single-mode optical fibre

R. Zwiggelaar and M.G.F. Wilson, 'Single Mueller matrix description of the propagation of degree of polarisation in a uniformly anisotropic single-mode optical fibre', IEE Proceedings Optoelectronics 141 (6), 367-372 (1994)

A probabilistic index for completely positive maps and an application

Gohm, Rolf, (2003) 'A probabilistic index for completely positive maps and an application', Journal of Operator Theory 54(2) pp.339-361 RAE2008

Generalized semi-geostrophic theory on a sphere

Douglas, Robert; Cullen, M.J.P.; Roulston, I.; Sewell, M.J., (2005) 'Generalized semi-geostrophic theory on a sphere', Journal of Fluid Mechanics 531 pp.123-157 RAE2008

Analysis of Sequence Periodicity in E. coli Proteins: Empirical Investigation of the ?Duplication and Divergence? Theory of Protein Evolution

Gatherer, D., and McEwan, N.R. (2003). Analysis of sequence periodicity in E. coli proteins: empirical investigation of the 'duplication and divergence' theory of protein evolution. Journal of Molecular Evolution 57, 149-158. RAE2008

Antyk w prozie J. R. R. Tolkiena

Tolkien’s oeuvre and its problematic relationships with classical tradition serve in my paper as an illustration of the diverse approaches, methods, and styles of lecture concerning the nature of literary allusivity. As a point of departure in the paper has been taken the reflection on the common phrase about “antiquity in something” deployed broadly in the reception studies. T he questions raised here are as follows: what does precisely “in” mean in that metaphor? O r, to put it in more general terms, when an allusion to another text can be treated as an inherent part of interpretation? Answer to these questions was possible due to U mberto E co’s statements in the well-known dispute relating to the interpretation and overinterpretation; in conclusion I was trying to show that his criterion of textual economy in interpretation justifies somehow (as I believe) the new look on the essential T olkien’s symbol, i.e. the ring of power, as a symbol of the R oman imperial rule. This means (in the context of the translatio imperii and cultural change from pagan to Christian empire) that The Lord of the Rings can be seen in a way as a novelistic version of Augustine’s The City of God.