A study of the scaling height of the tropospheric aerosol and its extinction coefficient profile

IEECAS SKLLQG

Prediction of soil organic carbon partition coefficients by soil column liquid chromatography

To avoid the limitation of the widely used prediction methods of soil organic carbon partition coefficients (K-OC) from hydrophobic parameters, e.g., the n-octanol/water partition coefficients (K-OW) and the reversed phase high performance liquid chromatographic (RP-HPLC) retention factors, the soil column liquid chromatographic (SCLC) method was developed for K-OC prediction. The real soils were used as the packing materials of RP-HPLC columns, and the correlations between the retention factors of organic compounds on soil columns (k(soil)) and K-OC measured by batch equilibrium method were studied. Good correlations were achieved between k(soil) and K-OC for three types of soils with different properties. All the square of the correlation coefficients (R-2) of the linear regression between log k(soi) and log K-OC were higher than 0.89 with standard deviations of less than 0.21. In addition, the prediction of K-OC from K-OW and the RP-HPLC retention factors on cyanopropyl (CN) stationary phase (k(CN)) was comparatively evaluated for the three types of soils. The results show that the prediction of K-OC from k(CN) and K-OW is only applicable to some specific types of soils. The results obtained in the present study proved that the SCLC method is appropriate for the K-OC prediction for different types of soils, however the applicability of using hydrophobic parameters to predict K-OC largely depends on the properties of soil concerned. (C) 2004 Elsevier B.V. All rights reserved.

Using HPLC retention parameters to estimate fish bioconcentration factors of organic compounds

Reversed-phase high performance liquid chromatography (RP-HPLC) was employed to develop predictive models for fish bioconcentration factors (BCF) of organic compounds. Estimation of BCF from RP-HPLC retention parameters on octadecyl-bonded silica gel (ODS), cyanopropyl-bonded silica gel (CN), and phenyl-bonded silica gel (Ph) columns were investigated. The results show that, for a set of compounds belonging to different chemical classes, the CN stationary phase is the best one among the three columns and better than n-octanol/water model for BCF estimation. A multi-column RP-HPLC model, using the retention parameters on the CN and Ph columns as the variables of multiple linear regression equations, was further evaluated to estimate BCF of organic compounds belonging to different chemical classes, and the results show that the multi-column RP-HPLC model is better than that of any single RP-HPLC column for BCF estimation.

New uniform algorithm to predict reversed phase retention values under different gradient conditions

A new numerical emulation algorithm was established to calculate retention parameters in RP-HPLC with several retention times under different linear or nonlinear binary gradient elution conditions and further predict the retention time under any other binary gradient conditions. A program was written according to this algorithm and nine solutes were used to test the program. The prediction results were excellent. The maximum relative error of predicted retention time was less than 0.45%. (C) 2002 Elsevier Science B.V. All rights reserved.

Retention modeling and simultaneous optimization of pH value and gradient steepness in RP-HPLC using feed-forward neural networks

A novel approach is proposed for the simultaneous optimization of mobile phase pH and gradient steepness in RP-HPLC using artificial neural networks. By presetting the initial and final concentration of the organic solvent, a limited number of experiments with different gradient time and pH value of mobile phase are arranged in the two-dimensional space of mobile phase parameters. The retention behavior of each solute is modeled using an individual artificial neural network. An "early stopping" strategy is adopted to ensure the predicting capability of neural networks. The trained neural networks can be used to predict the retention time of solutes under arbitrary mobile phase conditions in the optimization region. Finally, the optimal separation conditions can be found according to a global resolution function. The effectiveness of this method is validated by optimization of separation conditions for amino acids derivatised by a new fluorescent reagent.

Modeling and optimization for separation of ionic solutes in pressurized flow capillary electrochromatography

By manipulation of applied pressure or voltage, pressurized flow capillary electrochromatography (P-CEC) permits unique control of selectivity for ionic solutes. A simple mathematical model has been developed to describe the quantitative relationship between the electrochromatographic retention factor (k(*)) of charged solutes and the applied voltage and pressure. The validity of the model was verified experimentally with hydrophilic interaction mode CEC (HI-CEC). On the basis of the model developed, it was found that the value of k(*) could be predicted accurately using only a limited number of data points from the initial experiments at different voltages or pressures. Correlation between the experimentally measured and calculated k(*) was excellent, with a correlation coefficient greater than 0.999. Optimization for the separation of peptides by P-CEC was also performed successfully on the basis of the proposed model.

Retention modeling and optimization of pH value and solvent composition in HPLC using back-propagation neural networks and uniform design

A novel method for the optimization of pH value and composition of mobile phase in HPLC using artificial neural networks and uniform design is proposed. As the first step. seven initial experiments were arranged and run according to uniform design. Then the retention behavior of the solutes is modeled using back-propagation neural networks. A trial method is used to ensure the predicting capability of neural networks. Finally, the optimal separation conditions can be found according to a global resolution function. The effectiveness of this method is validated by optimization of separation conditions for both basic and acidic samples.

Abnormal phenomenon of the dependence of the retention factors for uncharged species on applied voltage in capillary electrochromatography

Polymethacrylate-based monolithic columns were prepared for capillary electrochromatography (CEC) by in situ copolymerization of butyl methacrylate (BMA), 2-acrylamido-2-methyl-1-propanesulfonic acid (AMPS), and ethylene dimethacrylate (EDMA) in the presence of a porogen in fused-silica capillaries of 100 mum I.D. The abnormal phenomenon that retention factors for neutral species decreases with applied voltage in CEC was observed. Capillary electrophoresis (CE) instruments usually require a period of time to increase voltage from 0 kV to desired value, which is called as ramp time. Such ramp time and any error in the determination of dead time should be taken into account during the accurate calculation of retention factors. After the correction of the retention factors, the plots of the corrected factors for alkylbenzene versus applied voltage were made, the absolute value of the plot slopes are less than 1.8 X 10(-4), Which indicates that the corrected retention times for neutral species do not show any dependence on applied voltage. Further, the plots of the corrected retention times for acidic and basic compounds versus the reciprocal of applied voltage were drawn, where the target compounds were eluted in neutral form. The very nice linearity of the plots was obtained. The linear correlation coefficients are over 0.999. Here, the slopes of the plots represent

Enhance the optical absorptivity of nanocrystalline TiO2 film with high molar extinction coefficient ruthenium sensitizers for high performance dye-sensitized solar cells

We report two new heteroleptic polypyridyl ruthenium complexes, coded C101 and C102, with high molar extinction coefficients by extending the pi-conjugation of spectator ligands, with a motivation to enhance the optical absorptivity of mesoporous titania film and charge collection yield in a dye-sensitized solar cell. On the basis of this C101 sensitizer, several DSC benchmarks measured under the air mass 1.5 global sunlight have been reached.

Conjugation of Selenophene with Bipyridine for a High Molar Extinction Coefficient Sensitizer in Dye-Sensitized Solar Cells

A high molar extinction coefficient heteroleptic polypyridyl ruthenium sensitizer, featuring a conjugated electron-rich selenophene unit in its ancillary ligand, has been synthesized and demonstrated as an efficient sensitizer in dye-sensitized solar cells. A nanocrystalline titania film stained with this sensitizer shows improved optical absorptivity, which is highly desirable for dye-sensitized solar cells with a thin photoactive layer. With preliminary testing, this sensitizer has already achieved a high efficiency of 10.6% measured under the air mass 1.5 global conditions.

An Extremely High Molar Extinction Coefficient Ruthenium Sensitizer in Dye-Sensitized Solar Cells: The Effects of pi-Conjugation Extension

We report a heteroleptic ruthenium complex (007) featuring the electron-rich 5-octyl-2,2'-bis(3,4-ethylenedioxythiophene) moiety conjugated with 2,2-bipyridine and exhibiting 10.7% power conversion efficiency measured at the AM1.5G conditions, thanks to the enhanced light-harvesting that is closely related to photocurrent. This C107 sensitizer has an extremely high molar extinction coefficient,of 27.4 x 10(3) M-1 cm(-1) at 559 nm in comparison to its analogue C103 (20.5 x 10(3) M-1 cm(-1) at 550 nm) or Z907 (12.2 x 10(3) M(-1)cm(-1) at 521 nm) with the corresponding 5-hexyl-3,4-ethylenedioxythiopliene- or nonyl-substituted bipyridyl unit. The augmentation of molar extinction coefficients and the bathochromic shift of low-energy absorption peaks along with the pi-conjugation extension are detailed by TD-DFT calculations. The absorptivity of mesoporous titania films grafted with Z907, C103, or C107 sublinearly increases with the molar extinction coefficient of sensitizers, which is consistent with the finding derived from the surface coverage measurements that the packing density of those sensitizers decreases with the geometric enlargement of ancillary ligands.

Kinetic and electrochemical properties of icosahedral quasicrystalline Ti45Zr35Ni17Cu3 powder

Kinetic and electrochemical properties of icosahedral quasicrystalline Ti45Zr35Ni17Cu3 alloy powder as negative electrode material of Ni-MH battery have been investigated at different temperatures. The calculated results show that the apparent activation enthalpy of the charge-transfer reaction is 43.89 kJ mol(-1), and the activation energy of hydrogen diffusion is 21.03 kJ mol(-1). The exchange current density and the diffusion coefficient of hydrogen in the bulky electrode increase with increasing temperature, indicating that increasing temperature is beneficial to charge-transfer reaction and hydrogen diffusion. As a result, the maximum discharge capacity, activation property and high-rate dischargeability are greatly improved with increasing temperature. However, the charge retention and the cycling stability degrade with the increase of the temperature.

Estimation thermal expansion coefficient from lattice energy for inorganic crystals

By using the study of the lattice energy and the structural parameters of binary inorganic crystals, a new parameter reflecting the thermal expansion property has been found, the relation between the linear expansion coefficient and new parameter has been established. A semiempirical method for evaluation of linear expansion coefficient from the lattice energy is presented, and developed to the complex crystals. The estimated values of the linear expansion coefficients of both simple and complex crystals are in good agreement with the experimental values.