The effect of some triazole derivatives as inhibitors for the corrosion of mild steel in 1 M hydrochloric acid

Corrosion inhibition by some new triazole derivatives on mild steel in 1 M hydrochloric acid solutions has been investigated by weight loss test, electrochemical measurement, scanning electronic microscope analysis and quantum chemical calculations. The results indicate that these compounds act as mixed-type inhibitors retarding the anodic and cathodic corrosion reactions and do not change the mechanism of either hydrogen evolution reaction or mild steel dissolution. The studied compounds following the Langmuir adsorption isotherm, and the thermodynamic parameters were determined and discussed. The effect of molecular structure on the inhibition efficiency has been investigated by ab initio quantum chemical calculations. The electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, energy gap (LUMO-HOMO), dipole moment and molecular orbital densities were calculated. (C) 2009 Published by Elsevier B.V.

2,3,5-triphenyl-2H-tetrazolium chloride and 2,4,6-tri(2-pyridyl)-s-triazine on the corrosion of mild steel in HCl

Electrochemical measurement, quantum chemical method, and scanning electron microscopy (SEM) were performed to investigate the inhibitive effect of 2,3,5-triphenyl-2H-tetrazolium chloride (TTC) and 2,4,6-tri(2-pyridyl)-s-triazine(TPT) on the corrosion of mild steel in 1mol.L-1 HCl at room temperature. Impedance spectroscopy measurement showed that the polarization resistance increased and that double layer capacitance decreased with the increase in the inhibitive concentration, and the results of potentiodynamic polarization showed that the inhibitors suppressed both cathodic and anodic processes of steel corrosion without change in the mechanism. Higher the orbital density distribution strength of the lowest unoccupied molecular orbital, higher is the molecule dipole, and lower energy gap between the energy of the highest occupied molecular orbital and the energy of the lowest unoccupied molecular orbital resulted in higher inhibitory efficiency. The results of SEM analysis showed that the metal was protected from aggressive corrosion by the addition of TTC and TPT.

Experimental and theoretical investigation of the adsorption behaviour of new triazole derivatives as inhibitors for mild steel corrosion in acid media

Three triazole derivatives (4-chloro-acetophenone-O-1'-(1',3',4'-triazolyl)-metheneoxime (CATM), 4-methoxyl-acetophenone-O-1'-(1',3',4'-triazolyl)-metheneoxime (MATM) and 4-fluoro-acetophenone-O-1'-(1',3',4'-triazolyl)-metheneoxime (FATM)) have been synthesized as new inhibitors for the corrosion of mild steel in acid media. The inhibition efficiencies of these inhibitors were evaluated by means of weight loss and electrochemical techniques such as electrochemical impedance spectroscopy (EIS) and polarization curves. Then the surface morphology was studied by scanning electron microscopy (SEM). The adsorption of triazole derivatives is found to obey Langmuir adsorption isotherm, and the thermodynamic parameters were determined and discussed. The relationship between molecular structure of these compounds and their inhibition efficiency has been investigated by ab initio quantum chemical calculations. The electronic properties such as the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energy levels, energy gap (LUMO-HOMO), dipole moment and molecular orbital densities were computed. (c) 2007 Elsevier Ltd. All rights reserved.

空间电流体系地磁反演及理论研究

The space currents definitely take effects on electromagnetic environment and also are scientific highlight in the space research. Space currents as a momentum and energy provider to Geospace Storm, disturb the varied part of geomagnetic field, distort magnetospheric configuration and furthermore take control of the coupling between magnetosphere and ionosphere. Due to both academic and commercial objectives above, we carry on geomagnetic inverse and theoretical studies about the space currents by using geomagnetic data from INTERMAGNET. At first, we apply a method of Natural Orthogonal Components (NOC) to decomposition the solar daily variation, especially for (solar quiet variation). NOC is just one of eign mode analysis, the most advantage of this method is that the basic functions (BFs) were not previously designated, but naturally came from the original data so that there are several BFs usually corresponding to the process really happened and have more physical meaning than the traditional spectrum analysis with the fixed BFs like Fourier trigonometric functions. The first two eign modes are corresponding to the and daily variation and their amplitudes both have the seasonal and day-to-day trend, that will be useful for evaluating geomagnetic activity indices. Because of the too strict constraints of orthogonality, we try to extend orthogonal contraints to the non-orthogonal ones in order to give more suitable and appropriate decomposition of the real processes when the most components did not satisfy orthogonality. We introduce a mapping matrix which can transform the real physical space to a new mathematical space, after that process, the modified components which associated with the physical processes have satisfied the orthogonality in the new mathematical space, furthermore, we can continue to use the NOC decomposition in the new mathematical space, and then all the components inversely transform back to original physical space, so that we would have finished the non-orthogonal decomposition which more generally in the real world. Secondly, geomagnetic inverse of the ring current’s topology is conducted. Configurational changes of the ring current in the magnetosphere lead to different patterns of disturbed ground field, so that the global configuration of ring current can be inferred from its geomagnetic perturbations. We took advantages of worldwide geomagnetic observatories network to investigate the disturbed geomagnetic field which produced by ring current. It was found that the ring current was not always centered at geomagnetic equator, and significantly deviated off the equator during several intense magnetic storms. The deviation owing to the tilting and latitudinal shifting of the ring current with respect to the earth’s dipole can be estimated from global geomagnetic survey. Furthermore those two configurational factors which gave a quantitative description of the ring current configuration, will be helpful to improve the Dst calibration and understand the dependence of ring current’s configuration on the plasma sheet location relative to the equator when magnetotail field warped. Thirdly, the energization and physical acceleration process of ring current during magnetic storm has been proposed. When IMF Bz component increase, the enhanced convection electric field drive the plasma injection into the inner magnetosphere. During the transport process, a dynamic heating is happened which make the particles more ‘hot’ when the injection is more deeply inward. The energy gradient along the injection path is equivalent to a kind of force, which resist the plasma more earthward injection, as a diamagnetic effect of the magnetosphere anti and repellent action to the exotically injected plasma. The acceleration efficiency has a power law form. We use analytical way to quantitatively describe the dynamical process by introducing a physical parameter: energization index, which will be useful to understand how the particle is heated. At the end, we give a scheme of how to get the from storm time geomagnetic data. During intense magnetic storms, the lognormal trend of geomagnetic Dst decreases depend on the heating dynamic of magnetosphere controlling ring current. The descending pattern of main phase is governed by the magnetospheric configuration, which can be describled by the energization index. The amplitude of Dst correlated with convection electric field or south component of the solar wind. Finally, the Dst index is predicted by upstream solar wind parameter. As we known space weather have posed many chanllenges and impacts on techinal system, the geomagnetic index for evaluating the activity space weather. We review the most popular Dst prediction method and repeat the Dst forecasting model works. A concise and convnient Key Points model of the polar region is also introduced to space weather. In summary, this paper contains some new quantitative and physical description of the space currents with special focus on the ring current. Whatever we do is just to gain a better understanding of the natural world, particularly the space environment around Earth through analytical deduction, algorithm designing and physical analysis, to quantitative interpretation. Applications of theoretical physics in conjunction with data analysis help us to understand the basic physical process govering the universe.

白垩纪超静磁带地球磁场古强度测定

The long-term variations in the strength of the geomagnetic field provide important constraints on the chemical-physical processes of the Earth’s interior. Especially, the intensity of the geomagnetic field during the Cretaceous normal superchron (CNS) is crucial to understand the geodynamo. But a paucity of paleointensity further limits to obtain essential knowledge interior process in the deep earth. In order to improve the experimental efficiency, this study tried to apply two new rock magnetic methods (FORC diagram and low-temperature demagnetization technique) to determine the paleointensity. First, some problems in the theory and technique in paleointensity experiments were introduced. A combined palaeomagnetic and geochronologic study was further conducted on a basaltic lava sequence at Jianchang in Liaoning Province, northeastern China. Radiometric 40Ar/39Ar dating indicates that the volcanism occurred at about 119 Ma within the marine anomaly C34n in Cretaceous normal superchron (CNS). Rock magnetic investigations show that pseudo-single domain (PSD) titanium-poor titanomagnetite is dominant in the studied lava flows. Both stepwise thermal and alternating field demagnetizations isolate the well-defined normal characteristic remanent magnetization (ChRM) in three independent lava flows with a mean direction of D/I = 6.0/51.9 degree(a95 = 12.3degree). Palaeointensity was determined using the modified Thellier method with systematic partial thermoremanent magnetization (pTRM) checks on total 72 samples, but only 10 samples exhibit ideal linear behavior on the Arai-plot in the temperature interval of 300-560 C and yield an average paleointensity of (25.8+/-1.4)uT. In addition, slopes of the line defined by the initial and the final points on the Arai-plot for the other 18 samples with characteristic PSD features give an average paleointensity estimation value of (24.8+/-1.9)uT. The consistency of these two approaches confidently demonstrates the fidelity of our results. The overall mean field strength determined using both approaches are thus estimated to be (25.2+/-0.7 )uT. This value corresponds to the virtual dipole magnetic moments (VDM) of (4.5+/-0.1)E22 Am^2, which is about half of the value of present field. This finding suggests that palaeointensity just at the onset of the CNS is characterized by a weak magnetic field.

含激电信息的人工源频率域电磁法正演研究——大功率人工固定源极低频电磁法激电效应预研究

ABSTRACT Base on Dias-model, this paper study the forward modeling to IP response with MT souece and CSAMT source with the author’s program，that is to provide the theoretical basis for extracting the IP information from the far field, near field and transition field in extremely low frequency electromagnetic sounding with artificial strong fixed source signal. The outline of the paper is as follows. Firstly, review the history of the complex-resistivity-model, and analyses the bases for choosing Dias model; meanwhile, effects and responses of each parameter in Dias model are analyses. Afterward, study the forward modeling to 1D layered model with MT source, numerically simulate the IP effects of classic geoelectric objects; Find the clear anomaly and relationship between the peak value of the amplitude anomaly ratio and phase anomaly difference with and without IP parameters to be considered within a frequency range. On the basis of the modeling of MT, Study the CSAMT modeling with a dipole-source, obtain the anomaly responses and the relationship between anomaly and characters of object. Base on the infinite line source, study the 2D IP effect of geoelectric objects with 2D modeling. Calculate the response with different source distance, object depth and different wall rock resistivity systemically. Finally, conclude the viewpoints and give the discussion of the result, and point out the lack of this research also.

计算层状介质中电磁场的层矩阵法

As an important branch of electrical prospecting method, the artificial source frequency domain electromagnetism method has received more and more attention. But when conducts the fundamental research, people often isolated study some concrete method, so the research results of one method are very difficult to apply to another method directly. This article will possess the artificial source frequency domain EM method to an 1D model simply. It is stratified medium model, with an electric or magnetic source in or outside of it. Then take the horizontal electric dipole source as an example to introduce how to computing the EM field in stratified medium. Because layer matrix is the key of establishing equations, so we call it the layer-matrix method. The key of layer-matrix method is establishing equations by using layer matrixes in wavenumber(kx, ky, z) domain, then obtains the electromagnetic field value of wavenumber domain. After Fourier transform, we can get electromagnetic field of any position in spatial domain. The layer matrix technique theoretically can calculate electromagnetic field of any position for any source, is suitable for many kinds of electromagnetic method. After introduction of the layer matrix method, this article has done some CSAMT, MCSEM and Wireless Electro-Magnetic Method (WEM) modeling with layer matrix method separately. In CSAMT modeling, we get electromagnetic field dissemination characteristics considering wave number of the air, and obtain three-dimensional distribution characteristics of the electromagnetic field. In MCSEM modeling, we get electromagnetic field dissemination characteristics with and without considering the airwave, and obtain three-dimensional distribution characteristics of electromagnetic field. In WEM modeling, we get electromagnetic field’s difference between considering the ionosphere and not considering it, and recognize the ionosphere’s influence of electromagnetic field. With the layer matrix technique, we have got some new understandings of EM dissemination rules of different situations. All analysis results indicate that the layer-matrix technique is credible and effective, and are worthy of further thorough research and development.

低感应数条件下大地电导率测量方法研究

A frequency domain electromagnetic (conductivity) method for near surface soundings at low frequencies is discussed in this thesis. Its elementary principle is to detect the conductivity of the earth by the secondary magnetic fields induced by a current dipole on the earth. According to the EM induction theory, a coil with alternating current on the earth will generate a magnetic field in whole space which is referred to as the primary field Hp. The primary field would induce secondary currents in the earth which go down to depth like a batch of smoking rings. These currents further produce secondary magnetic field Hs .The primary and secondary magnetic fields are collected together by a receiver coil. Generally speaking，the secondary magnetic field is a complicated function of coil spacing, transmitting frequency and earth conductivity. But at low induction numbers, the secondary field is deduced to as a simple function of frequency, spacing and conductivity. Especially the ratio of secondary to primary field shares a linear proportion to the apparent conductivity. The earth conductivity can be interpreted by proper inversions with the apparent conductivity. The method is discussed at three steps: (1)Derivation of primary and secondary magnetic fields arising from vertical and horizontal magnetic dipoles on the earth based on the basic EM induction theory. (2)Field techniques and equipment developed for the method. (3)An interpretation technique was introduced using a cumulative and relative response function. Finally a test example is presented for examining the effectiveness of the method.

磁层－电离层电流的暴时变化以及主磁场对空间环境的影响

Two problems are studied in this thesis, the relationship of the magneto-spheric - ionospheric current systems during storms, and the effects of the main field to the space environment. The thesis includes three parts. 1. Magnetic disturbances caused by magnetospheric - ionospheric current systems Transient variations of the geomagnetic field at middle-low latitudes are mainly caused by the ionospheric dynamo current (IDC), the symmetric ring current (SRC), the partial ring current-region II field-aligned current-ionospheric current system (PRFI), and the region I field-aligned current-ionospheric current system (FACI). The storm on May 1 ～ 6, 1998 is analyzed. Firstly, the S_q-field caused by IDC current is removed by using the modified Hibberd's method in which the effect of SRC is considered. The neglect of SRC-field can give as much as 40% error in S_q-field evaluation. Secondly, the disturbance fields at the middle and low latitudes are separated according to their origins. As a result, the disturbance caused by FACI-current is an important part of the asymmetrical depression of H-component in middle and low latitudes during storms. The results show that the relative intensity of the Sq-field increases in the main phase of the storm and decreases in the recovery phase. The latitudinal gradient of the Sq-field is positive during the whole storm. The storm of May 1 ～ 6, 1998 contains two events. In the first event on May 2, the SRC-field is similar to Dst index. But in the second event on May 4 ～ 5, the SRC-field delays to Dst index, and the SRC-field depresses while the PRFI- and FACI-fields recovery. 2. Analysis of S_q~p variation in CGM coordinates In order to study the conjugation of geomagnetic variations between northern and southern hemispheres, we use the corrected geomagnetic coordinates (CGM) instead of the geomagnetic coordinates (GM) to analyze the S_q~P equivalent current system. The CGM coordinates are built up by International Geomagnetic Reference Field (IGRF) model. The S_q~p variations and equivalent current systems in the northern and southern polar regions are more symmetrical in CGM coordinates than in GM co-ordinates. This fact implies that the current distributions in polar regions are governed by the configuration of the geomagnetic field lines. As the elaborate structure of S_q~p current system in quiet time is obtained, we summarize the seasonal variation of the electrojet in quiet time. 3. The magnetospheric configuration of non-parallel-dipole model The magnetospheric configurations are calculated for two possible geomag-netic field models during the geomagnetic field reversals. These models are the dipole field with the axis to the sun and the quadrupole field model. We use the finite element method to solve the magnetic equation, and use the surface evolution method to solve the equilibrium equation. The results show that the main field greatly affects the space environment.

地磁场的长期变化

In this paper, we studied the secular variations of the main geomagnetic field during 1900-2000 in details. Emphasis is put on three aspects of the secular variations, i.e. westward drifts and intensity variations of non-dipole part, the decay of the dipole field. Firstly, we introduced the method of correlation analysis of moving random pattern into Geomagnetism in order to overcome the weakness of available methods on westward drift studies. We had committed testing and modifying the method, and analyzed the westward drifts and intensity variations of the non-dipole parts of geomagnetic field and 6 planetary-scale geomagnetic anomalies by this way. The globe and area characters of the westward drifts and intensity variations were discussed in detail. Second, the lat-dependence and dispersion of drift velocities were examined carefully. The results showed the velocities of the different wavelengths (from m = 1 to m = 10) geomagnetic potential were changing with the latitude. The lat-dependence of drift velocities is related to the latitude distributing of the geomagnetic potential. There was a negative dispersion in the westward drift, namely, the components of long wavelength drift faster than that of short wavelengths. Finally, we calculated the moments of the geomagnetic dipole, and found that the intensity of the dipole fields has been decreasing. Linking to the results in paleomagnetism, we draw a conclusion that the geomagnetic polarities may be reversed in 700 years.

Photodissociation of bromobenzene at 266 nm

The photodissociation of C6H5Br at 266 nm has been investigated on the universal crossed molecular beam machine, and time-of-flight spectra as well as the angular distribution of Br atom have been measured. Photofragment translational energy distribution P(E-t) reveals that about 47% of the available energy is partitioned into translational energy. The anisotropy parameter beta at this wavelength is -0.7+/-0.2. From P(E-t) and beta, we deduce that C6H5Br photodissociation is a fast process and the transition dipole moment is almost perpendicular to the C-Br bond. Ab initio calculations have been performed, and the calculated results show that the geometry of the first excited state of bromobenzene has changed apparently compared with that of the ground state. Two kinds of possible fast dissociation mechanism have also been proposed. (C) 1999 American Institute of Physics. [S0021-9606(99)01206-4].

A combined DFT and SCRF study of solvent effects on 4-methyl-3-penten-2-one

The IR spectrum of 4-methyl-3-penten-2-one is interpreted with the aid of normal coordinate calculations within the Onsager self-consistent reaction field (SCRF) model, using a density functional theory (DFT) method at the Becke3LYP/6-31G* level. The solvent effects on the geometry, energy, dipole moment, and vibrational frequencies of 4-methyl-3-penten-2-one in the solution and in the liquid phase are calculated using the Onsager SCRF model. The calculated vibrational frequencies in the liquid-phase are in good agreement with the experimental values. The solvent reaction field has generally weak influence. For the two main bands of C=C and C=O mixed vibrational modes, small frequency shifts (5-6 cm(-1)), but relatively large changes in IR intensities (up to 101 km mol(-1) in the liquid phase) are found. (C) 1999 Elsevier Science BV. All rights reserved.

情绪干扰下焦虑水平对执行抑制的影响机制——事件相关电位研究

Behavioral inhibition model suggests the generation of anxiety is related with over-inhibition. For knowing about anxiety better, we used event-related potential (ERP) technique to explore the underlying mechanism of executive inhibition under the emotional distracter in high and low trait-anxious groups. Firstly, we set up the Chinese affective picture system (CAPS) as the stimuli of subsequent experiments. Secondly, we screened the high and low trait-anxious participants using the State-Trait Anxiety Inventory. In the first ERP study, a modified oddball paradigm was used with the positive, neutral and negative pictures as novel stimuli and the potentials evoked by three types pictures were analyzed. In the second ERP study, the same paradigm with higher task load was employed to examine the interaction of anxious level and emotion. Main results as follows: 1. CAPS consisted of 852 pictures was assessed via three dimensionalities, valence, arousal and dominance. The standard deviation of scores on valence and dominance was more than the standard deviation of scores on dimension of arousal. Scatter plot showed that the score distributing on the dimension of valence and arousal was wide in CAPS. 2. In both high and low trait-anxiety groups, the amplitudes of N2 and P3 of negative pictures were greater and smaller respectively as compared with neutral and positive pictures, which suggested all participants no matter what anxious level required more inhibition processing to negative information than others. 3. With increasing of task load, the P3 amplitudes of negative pictures in high anxious group were reduced relative to neutral pictures. In addition, in high anxious group, the P3 amplitudes of positive pictures had the same changes as those of negative ones. Whereas, the reduced P3 of positive pictures were not observed in low anxious group. The results showed the high anxious participants employed the same inhibitory strategy to the positive distracter as the negative distracter, which possibly the over-inhibition processing was involved in this group. 4. Dipole source analysis found cingulate may be involved in executive inhibition processing. In sum, as for the inhibition, high and low anxious group both is sensitive to negative information. However, in the high load situation, due to the shortness of cognitive resources, the high anxious individual represents the general sensitivity to all emotional information. These results gave the electrophysiological evidence for over-inhibition in high trait-anxiety group.

归因任务中预期强度水平对结果评价的影响

Previous researches has shown that two components of the event- related brain potential, the feedback negativity (FRN) and P300, are related to outcome evaluation. So far, the nature of the outcome evaluation reflected by FRN and the significance of P300 remains unknown. Some studies found that the process of outcome evaluation may be related to the expectation, and the FRN may be affected by the intensity levels of the expectation for the outcome. To address these issues, the present study will start on two aspects: (1)This study required 39 participants to make attribution about their performance during a task, the aim was to assess the levels of the expectations for the outcome under four conditions in the attribution task. The main finding is that, the expectations for monetary reward under four conditions are scaled. (2)Based on the results of the first study, this study also required 16 participants to make attribution about their performance during a task. A functional dissociation was observed, with the FRN affected by the intensity levels of the expectation for the outcome, while the P300 sensitive to the degree of emotion the participants experienced. Dipole source location analysis showed that the most likely neural generator of FRN and P300 is the cingulate cortex, suggesting that FRN might reflect cognitive conflict when the actual outcome is different from the expectation, and P300 is related to the emotion processing of outcome stimuli. These results suggest that there is a functional dissociation between FRN and P300.