闽南近海常见鲨鳐类肝油的四种理化常数和角鲨烯含量

本文分析测定了闽南近海常见鲨鳐类肝油的理化常数和角鲨烯含量。尖头斜齿鲨肝油的碘值特别高，说明其中脂肪酸的不饱和程度很高；非皂化物含量很低，约占肝油重的38×10－3（m／m）；角鲨烯含量极微，在肝油中仅占84×10－5（m／m）。闽南近海常见鲨鳐类肝油的角鲨烯含量均很低，变化在（31～116）×10－5（m／m）之间。在相同的气相色谱条件下，小孔沙条鲨和狭纹虎鲨肝油中没有检测到角鲨烯。     

Complexation of mercury by dissolved organic matter in surface waters of Galveston Bay, Texas

The chemical speciation of dissolved mercury in surface waters of Galveston Bay was determined using the concentrations of mercury-complexing ligands and conditional stability constants of mercury-ligand complexes. Two classes of natural ligands associated with dissolved organic matter were determined by a competitive ligand exchange-solvent solvent extraction (CLE-SSE) method: a strong class (L_s), ranging from 19 to 93 pM with an average conditional stability constant (K_HgLs) of 10²⁸, and a weak class (L_w) ranging from 1.4 to 9.8 nM with an average K_HgLs of 10²³. The range of conditional stability constants between mercury and natural ligands suggested that sulfides and thiolates are important binding sites for dissolved mercury in estuarine waters. A positive correlation between the estuarine distribution of dissolved glutathione and that of mercury-complexing ligands supported this suggestion. Thermodynamic equilibrium modeling using stability constants for HgL, HgCl_x, Hg(OH)_x, and HgCl(OH) and concentrations of each ligand demonstrated that almost all of the dissolved mercury (> 99%) in Galveston Bay was complexed by natural ligands associated with dissolved organic matter. The importance of low concentrations of high-affinity ligands that may originate in the biological system (i.e., glutathione and phytochelatin) suggests that the greater portion of bulk dissolved organic matter may not be important for mercury complexation in estuarine surface waters.     

Equilibrium constants of triethanolamine in major seawater salts

Acid–base equilibrium constants of triethanolamine (TEA) have been determined by potentiometric titrations with a glass electrode, at 25 °C. Ionic strength was kept constant with only one electrolyte (using one of these salts: NaCl, KCl, MgCl₂ or CaCl₂), with binary mixtures of MgCl₂ and CaCl₂, and finally, in a solution with a composition approximately similar to that of natural seawater without sulfate. Equilibrium constants have been expressed in function of ionic strength by means of Pitzer equations and interaction parameters proposed in this theory have been obtained. It has been found that acid–base behaviour of TEA depends greatly on the salt used: basicity of TEA is decreased by CaCl₂, while it is increased by the other electrolytes used in this work.     

三种类型烃-烃不混溶包裹体组合的特征和热力学条件的计算

在自然界广泛分布着烃-烃不混溶体系中捕获的流体包裹体,由于这些包裹体具有复杂的组成和相态,因此不混溶包裹体组合的判别和热力学参数的计算常常难以进行。根据烃-烃不混溶体系中两个端员组分流体包裹体室温下的相态特征和在温度-压力平面图上等容线交点显示的位置,划分成三种类型流体包裹体组合,本介绍了三种类型流体包裹体组合特征,叙述了不混溶烃-烃包裹体组合的测定和判别方法,并且阐述均一化包裹体相态方程和气-液平衡常数原理和方法与此同时列举了自然界简单的三种类型不混溶烃-烃包裹体组合的测定、判别和计算的几个实例,利用相态方程和气-液平衡常数,不但精确地计算出包裹体均一压力,并且精确地计算出流体密度和体积等热力学参数。最后,利用均一成气相和液相的两种包裹体在 p-T 平面图上等容线交点同样计算出流体包裹体组合的捕获温度和压力。     

裂隙型单斜介质中弹性系数的计算及波的传播特性研究

根据Hudson等关于裂隙介质弹性系数计算的扰动理论及Bond变换矩阵原理，给出了各向同性介质中含多组垂直裂隙时等效弹性系数的计算方法。计算了含两组斜交的垂直裂隙形成的单斜各向异性介质中的等效弹性系数，并根据Christoffel方程推导、得出水平面内平面波传播的相速度和群速度随方位变化的特性。     

The mean and turbulence structure simulation of the monsoon trough boundary layer using a one-dimensional model withe-l ande-ε closures

An attempt has been made here to study the sensitivity of the mean and the turbulence structure of the monsoon trough boundary layer to the choice of the constants in the dissipation equation for two stations Delhi and Calcutta, using one-dimensional atmospheric boundary layer model withe-ε turbulence closure. An analytical discussion of the problems associated with the constants of the dissipation equation is presented. It is shown here that the choice of the constants in the dissipation equation is quite crucial and the turbulence structure is very sensitive to these constants. The modification of the dissipation equation adopted by earlier studies, that is, approximating the Tke generation (due to shear and buoyancy production) in theε-equation by max (shear production, shear + buoyancy production), can be avoided by a suitable choice of the constants suggested here. The observed turbulence structure is better simulated with these constants. The turbulence structure simulation with the constants recommended by Aupoixet al (1989) (which are interactive in time) for the monsoon region is shown to be qualitatively similar to the simulation obtained with the constants suggested here, thus implying that no universal constants exist to regulate dissipation rate. Simulations of the mean structure show little sensitivity to the type of the closure parameterization betweene-l ande-ε closures. However the turbulence structure simulation withe-ε. closure is far better compared to thee-l model simulations. The model simulations of temperature profiles compare quite well with the observations whenever the boundary layer is well mixed (neutral) or unstable. However the models are not able to simulate the nocturnal boundary layer (stable) temperature profiles. Moisture profiles are simulated reasonably better. With one-dimensional models, capturing observed wind variations is not up to the mark.     

Formation and stability of mixed Mg/Ca/phytate species in synthetic seawater media: Consequences on ligand speciation

The results of a potentiometric investigation (by ISE-H⁺, glass electrode) on the speciation of phytate ion (Phy¹²⁻) in an ionic medium simulating the major components (Na⁺, K⁺, Ca²⁺, Mg²⁺, Cl⁻ and SO₄²⁻) of natural seawater, at different salinities and t = 25 °C, are reported. The work was particularly aimed at determining the possible formation of mixed Ca²⁺–Mg²⁺–phytate ion pairs, and to establish how including the formation of these mixed species would affect the speciation modeling in seawater media. After testing various speciation models, that considering the formation of the MgCaH₃Phy⁵⁻, MgCaH₄Phy⁴⁻, Mg₂CaH₃Phy³⁻ and Mg₂CaH₄Phy²⁻ species was accepted, and corresponding stability constants were determined at two salinities (S = 5, 10). A discussion is reported both on the choice of the experimental conditions and on the possibility to extend these results to those typical of real seawater. A detailed procedure is also described to demonstrate that the stability of these species is higher than that statistically predicted. As reported in literature, a parameter, namely log X, has been determined in order to quantify this extra stability for the formation of each mixed species at various salinities. For example, at S = 10, log X₁₁₃ = 2.67 and log X₁₁₄ = 1.37 for MgCaH₃Phy⁵⁻ and MgCaH₄Phy⁴⁻ (statistical value is log X_stat = 0.60), and log X₂₁₃ = 6.11 and log X₂₁₄ = 2.15 for Mg₂CaH₃Phy³⁻ and Mg₂CaH₄Phy²⁻ (log X_stat = 1.43), respectively. Results obtained also showed that the formation of these species may occur even in conditions of low salinity (i.e. low concentration of alkaline earth cations) and low pH (i.e., more protonated ligand).     

Cu3 N弹性和热力学性质的第一性原理研究

利用基于密度泛函理论的第一性原理全势线性缀加平面波方法,研究了立方反ReO₃结构Cu₃N在零温(0 K)零压下的平衡晶格常数、体弹模量及其对压强的一阶导数,计算结果与其他实验及理论结果基本相符. 同时得出Cu₃N的弹性常数,Poisson比等,并分析出Cu₃N在零温零压下是稳定的. 通过准谐Debye模型计算Cu₃N的热力学性质,得到了Cu₃N的晶格常数、等压比热容、等容比热     

Accurate ab initio study of low-lying electronic states of phosphorus nitride radical

This paper employs the highly accurate valence internally contracted multireference configuration interaction method to investigate the potential energy curves (PECs) for the ground state (X¹Σ⁺) and two low-lying excited states (A¹Π and D¹Δ of phosphorus nitride (PN) radical with the correlation-consistent basis set, aug-cc-pV6Z, in the valence range. Relativistic effects are considered in these calculations. The spectroscopic constants of the X¹Σ⁺ and A¹Π states are calculated based on the PECs, and the results are in good accord with the available experimental data. The first 30 vibrational states for the A¹Π state and the first 40 vibrational states for the A¹Π state are determined when J=0. For each vibrational state, molecular constants G(υ), B(υ) and D(υ) are also attained.     

Rotation and dilation deformation mechanisms for auxetic behaviour in the α-cristobalite tetrahedral framework structure

 Analytical expressions are derived for the Poisson's ratios associated with a three-dimensional network of regular, corner-sharing tetrahedra in which: (1) the tetrahedra are assumed to be rigid and free to rotate relative to each other; (2) the tetrahedra are assumed to maintain shape and orientation but are free to change size (dilate); (3) tetrahedral rotation and dilation are assumed to act concurrently. The structure has a primitive unit cell containing four tetrahedra and is analogous to the molecular structure of α-cristobalite. Strain-dependent variations in Poisson's ratio are also predicted by the models. For deformation due to tetrahedral rotation the network is found to exhibit negative Poisson's ratios in each of the three principal directions, with the magnitude of the Poisson's ratio being dependent on the angle of rotation of the tetrahedra. The behaviour of the Poisson's ratio is isotropic in the transverse plane, but anisotropic elsewhere. In the dilation model negative Poisson's ratios equal to −1 are observed for uniaxial loading in any of the principal directions, with the value being constant irrespective of tetrahedral size. The model for concurrent tetrahedral rotation and dilation allows positive as well as negative Poisson's ratios, with the values determined by the framework geometry and relative strengths of the two mechanisms. The concurrent model also offers a design route to materials and structures having ultrahigh Young's moduli. Received: 15 February 2000 / Accepted: 1 October 2000