Test of athermal terms of activity coefficient models by Monte Carlo simulation with hard-core models

The infinite dilution activity coefficients of exactly athermal fluids were calculated by Monte Carlo simulation with hard-core models. The hard-core models used in this work were hard-sphere and hard-spherocylinder models. The Widom test particle method was adopted to calculate the residual chemical potentials of solutes in pure solvent and in pure solute solutions. The infinite dilution activity coefficients of solutes were obtained from the residual chemical potentials of solutes. The infinite dilution activity coefficients calculated by Monte Carlo simulation were compared with those of athermal terms in activity coefficient equations. Staverman–Guggenheim equation overestimates the activity coefficients. The deviations of activity coefficients increase with increasing the hard-core volume of solute. Flory–Huggins equation based on molar volume gives good results for the hard-spherocylinder systems. Elbro-FV equation gives good results for both the hard-sphere and hard-spherocylinder systems.     

妊娠晚期羊水中微量元素测定及其与胎儿生长发育关系的研究

对１０２名足月正常妊娠第一胎的产妇妊娠晚期羊水中６种微量元素（锌、铜、锰、铁、钙、镁）首次进行了测定，并通过对出生新生儿生长发育的监测探讨其与胎儿生长发育的关系。妊娠晚期羊水中６种微量元素含量（±Ｓ／×１０－５）分别为：Ｚｎ２．２９±１．７７，Ｃｕ０．１４±０．１４，Ｍｎ０．１３±０．２３，Ｆｅ３．６９±２．７０，Ｃａ８２．５４±７４．１８，Ｍｇ１８．７１±１１．０９．男女新生儿其母羊水中微量元素含量比较无显著差异，Ｐ≥０．０５．与文献报道中期妊娠羊水中所含微量元素比较有增加趋势．６种微量元素相互关系中．与锌、钙呈正相关外，锌与铜、锰、铁、镁呈负相关．低体重组与低身长组新生儿孕母羊水中锌含量明显低于高体重组和高身长组，有显著差异，Ｐ≤０．０１．铁在高身长组含量增高，与低身长组比较有显著差异，Ｐ≤０．０５．锰于低体重组含量升高，与高体重组比较有显著差异，Ｐ≤０．０１．镁与铜于低身长组含量升高，与高身长组比较有显著差异，Ｐ分别≤０．０５与０．０１．可见高铜、高锰、高镁可致胎儿生长发育迟缓．     

Proteomic analysis of a spring wheat cultivar in response to prolonged cold stress

Cold represents one of the major abiotic factors influencing plant growth and development worldwide. We analysed the long-term responsiveness of an Iranian spring wheat (cv. Kohdasht) to cold from a proteomic point of view, in order to unravel the molecular mechanisms helping a cold-sensitive cultivar to survive exposure to suboptimal temperatures. Plants were grown at 20 or 4°C until entering the reproductive stage and a cross-comparison on the leaf proteomes was performed. Quantitative analyses on protein alterations occurring upon low-temperature exposure showed a reinforcement in ascorbate recycling (dehydroascorbate reductase, ascorbate peroxidase) and protein processing (proteasome subunit, cysteine proteinase), as well as the accumulation of the enzyme devoted to tetrapyrrole resynthesis (glutamate semialdehyde aminomutase). In contrast, among proteins down-regulated after cold stress, we could identify some key Krebs cycle enzymes (isocitrate dehydrogenase, malate dehydrogenase), together with many photosynthesis-related proteins (oxygen-evolving complex proteins, ATP synthase subunits, ferredoxin NADPH oxidoreductase and some Calvin cycle enzymes). Physiological and biochemical parameters (such as shoot apex dissection, chlorophyll, proline and sugar content determination) sustained proteomics findings allowing the present research to contribute to the current knowledge on these long-term responses, which may be crucial to stress adaptation under field conditions.     

Interpreting the difference between conventional and bi-directional plate-height measurements in liquid chromatography

An experimental and theoretical study was conducted of the column characterization technique in which plate heights determined using the conventional pulse-response method are compared with those determined using a bi-directional method where an eluite sample is introduced into one end of a chromatographic column and elution occurs at the same end after the flow direction is reversed inside the column. Experiments are presented for a micropellicular HPLC column before and after its performance has been degraded by repeated sample injections, for a low-pressure column containing nonporous glass particles, and for an HPLC column containing particles with 300 Å pores. The results obtained are interpreted in terms of several different theories which apply in various Fourier number ranges. It was shown that the transcolumn contribution to convective dispersion in a chromatographic column is largely responsible for the difference observed between conventional and bi-directional plate-height measurements and that a collocation method can be employed to develop a useful analytical expression for this contribution.     

Interpretation of vicinal proton–proton coupling constants of heteroaromatic molecules in terms of topological electron density descriptors

The indirect vicinal proton–proton coupling constants for pyrrole, furan, thiophene and 15 related heteroaromatic compounds were calculated using the Khon–Sham approximation. An analysis of the four Ramsey contributions to the coupling constants was carried out showing that the Fermi contact term is always positive and dominant, although the remaining contributions have a nonnegligible net negative contribution. The trends observed for the proton–proton coupling constants were rationalized in terms of the properties of the electron density. It was found that electron delocalization between the corresponding hydrogen atoms plays a major role on the observed behavior with the charges of the carbon atoms bonded to them and the accompanying geometric variations being also of importance in the coupling mechanism. Copyright © 2010 John Wiley & Sons, Ltd.     

铅对海马LTP的影响

综述了铅对海马“长时程增强”（ＬＴＰ）的影响,海马是学习记忆的关键部位,海马ＬＴＰ是记忆形成的基础。慢性铅暴露可使海马ＬＴＰ的幅度降低甚至抑制其诱导,铅可通过干扰海马ＬＴＰ过程,导致儿童的学习,记忆功能及心理行为异常,这可能是铅神经毒性机制之一。     

Extension of a simplified method for molecular correlation energy calculations to molecules containing third row atoms. I. Methodological developments

An extension of a simplified method for molecular correlation energy calculations to molecules containing third row atoms is presented. In addition to the use of pseudo-potentials in the calculations, the consequences of this extension on the different components of the energy partition which is the basic idea of the method, is analysed. Particular emphasis is placed on the specific role played by the 3d orbitals in each of the energy components. First, at the zeroth order, the energy is found to be very sensitive to the optimization of the 3d polarization functions. Secondly, the internal correlation energy, calculated by CI, requires the optimization of distinct 3d correlation orbitals to describe adequately the strong near-degeneracy effects that occur within the valence space. Finally it is shown that the 3d orbitals contribute partially to the non-internal correlation energy and that, the atoms-in-molecule structures corresponding typically to all-external contributions are negligible. The concept of error energy is introduced in place of the non-internal correlation energy: it includes the relativistic contributions within the semi-empirical tables. Such tables are presented for second row atoms and for the chlorine atom. From these tables, predicted values for some atomic term energies, experimentally undetermined, are derived. The methodological tests are limited here to the chlorine atom which is chosen for further applications in the next paper of this series. The conclusions concerning the applicability of the method to third row atoms are however quite general.Boursier I.R.S.I.A     

Existence and exponential convergence of almost periodic positive solution for Nicholson's blowflies discrete model with linear harvesting term

This paper deals with a discrete Nicholson's blowflies model with linear harvesting term. By using contraction mapping fixed point theorem, we obtain sufficient conditions for the existence of unique almost periodic positive solution. Moreover, we investigate exponential convergence of the almost periodic positive solution by Lyapunov functional. Copyright © 2013 John Wiley & Sons, Ltd.     

带非线性源项的变分不等式的区域分解法及其收敛速度分析

本文考虑一类带非线性源项的变化不等式。针对其有限元离散问题,我们构造了乘性与加性Ｓｃｈｗａｒｚ算法,其产生的上解序列或下解序列不仅单调收敛于有限元解,而且具有限元网格ｈ无关的收敛率．