光催化材料反应系数测量新方法

本文提出光催化材料反应系数测量新方法-Mass transfer based(MTB)方法,该方法不同于传统方法中忽略传质影响,而是通过CFD计算考虑传质影响,这种改进无需传统方法所需反应控制过程也可准确测量光催化材料反应系数。利用该方法测量了光催化材料降解甲醛的反应系数,实验验证了其可行性。     

Rotational and rovibrational transitions in the a 1Δ2 and b 1Σ+0+ states of sulfur monoxide radical

ABSTRACT

Sulfur monoxide radical has widely been detected in outer space using ground-state spectroscopy. The a ¹Δ₂ and b ¹Σ⁺₀₊ states of this radical have low excitation energies, and they possibly exist in outer space. In this work, the potential energy curves and dipole moment functions of the two states were evaluated using the complete active space self- consistent field method, followed by the valence internally contracted multireference configuration interaction approach. The transition line positions, oscillator strengths, band transition dipole matrix elements, Einstein A coefficients, and Franck–Condon factors of all transitions were calculated for lower vibrational levels at rotational angular momentum quantum number J up to 150. The transition line positions calculated in this study are in good agreement with the experimental results. The rovibrational transition became noticeably weak at Δυ > 5. Comparing the results of a ¹Δ₂ and b ¹Σ⁺₀₊ states reported in this paper with the previous values, we conclude that these results are the most accurate and complete to date.     

Calculating physical properties of organic compounds for environmental modeling from molecular structure

Mathematical models for predicting the transport and fate of pollutants in the environment require reactivity parameter values – that is the value of the physical and chemical constants that govern reactivity. Although empirical structure–activity relationships have been developed that allow estimation of some constants, such relationships are generally valid only within limited families of chemicals. The computer program, SPARC, uses computational algorithms based on fundamental chemical structure theory to estimate a large number of chemical reactivity parameters and physical properties for a wide range of organic molecules strictly from molecular structure. Resonance models were developed and calibrated using measured light absorption spectra, whereas electrostatic interaction models were developed using measured ionization pK_as in water. Solvation models (i.e., dispersion, induction, H-bonding, etc.) have been developed using various measured physical properties data. At the present time, SPARC’s physical property models can predict vapor pressure and heat of vaporization (as a function of temperature), boiling point (as a function of pressure), diffusion coefficient (as a function of pressure and temperature), activity coefficient, solubility, partition coefficient and chromatographic retention time as a function of solvent and temperature. This prediction capability crosses chemical family boundaries to cover a broad range of organic compounds.     

Complications in the Use of the Taylor Dispersion Method for Ternary Diffusion Measurements: Methanol + Acetone + Water Mixtures

The Taylor dispersion technique is used to measure the ternary mutual diffusion coefficients of aqueous nonelectrolyte solutions at 25°C. The dispersion of the injected solutes is recorded by a differential refractometer and an ultraviolet-visible detector. The diffusion coefficients are calculated directly by fitting the theoretical dispersion equations to about six experimental curves simultaneously. If the ternary diffusion effects in the measured dispersion profiles are not confused by the inaccuracy of the experimental method or an unfavorable relative detector sensitivity, the diffusion coefficients are precise. For the system methanol + acetone + water, it is shown that the Taylor dispersion method is unsuitable for the determination of all the diffusion coefficients if the methanol mole fraction is less than 0.45 or the acetone mole fraction if more than 0.001.     

槲皮素在溶液中的化学交换和自扩散运动

通过对溶于氘代二甲亚砜（DMSO d6）中的槲皮素的自扩散系数和槲皮素羟基质子与溶剂中水质子之间的交换速率常数的NMR测量,研究了交换速率常数与扩散系数随温度和含水量的变化情况.结果表明,化学交换与扩散系数是相互独立的两种运动,活泼质子的化学交换并不需要通过槲皮素分子的扩散而进行.但是活泼质子的表观扩散系数却显著地受化学交换的影响.当以活泼质子为对象时,这种影响需要引起足够的重视.     

Improved Calcium Ion-Selective Electrode Based on a Neutral Carrier

Abstract

The performance of a liquid-membrane electrode using a synthetic, neutral carrier in o-nitro-phenyl-n-octyl-ether as membrane component in a PVC matrix, in the presence of sodium tetra-phenyl-borate, is described. Selectivities, working range, lifetime and anion interference are discussed. The electrode makes possible the measurement of calcium ion activities in the range 10^?1M to 10^?6M in unbuffered and in the range 10^?1M to 10^?8M in calcium buffered systems respectively. The selectivities of calcium over protons, magnesium, sodium and zinc are 25,000, 26,000, 2,800 and 7,100, respectively, and are far superior than those reported for other calcium sensors.     

土壤柱液相色谱多级吸附法测定污染物的土壤有机碳吸附常数

建立了利用土壤柱液相色谱多级吸附测定污染物的土壤有机碳吸附常数(KOC)的新方法。用这种方法通过一次实验就可获得多个不同浓度的样品在土壤中的吸附量,从而通过吸附等温线计算出KOC。用该法测定的戊唑醇、保棉磷、敌草隆、莠去津、扑草净、苯酚、萘在欧洲3#标准土壤中的log KOC分别为2.70,2.87,2.47,2.26,3.09,1.51和2.77,与文献值基本一致。     

Global existence of solutions of the critical semilinear wave equations with variable coefficients outside obstacles

In this paper, we consider the exterior problem of the critical semilinear wave equation in three space dimensions with variable coefficients and prove the global existence of smooth solutions. As in the constant coefficients case, we show that the energy cannot concentrate at any point (t, x) ∈ (0, ∞) ×Ω. For that purpose, following Ibrahim and Majdoub's paper in 2003, we use a geometric multiplier similar to the well-known Morawetz multiplier used in the constant coefficients case. We then use the compari...     

基于标准差和平均差的权系数确定方法及其应用

本文以工业经济效益的综合评价为应用背景 ,提出了一种确定多指标决策权系数的新方法———标准差和平均差极大化方法。运用该方法进行多指标决策和评价 ,概念清楚、涵义明确 ,决策和评价结果准确、可信、不具有主观随意性     

基于改进的语音参数提取的线性预测

根据语音发生基本原理和线性预测编码原理，针对自相关法需要加窗从而降低了解的精度，而协方差法不能保证保证解所重构出系统的稳定性的特点，提出了一种改进的Cholesky分解的方法求解协方差方程组以产生声道模型参数的方法，实践证明，这种方法既保证了系统的稳定性，又提高了解的精度。