THE CALCULATION OF RATE CONSTANT OF ELECTRON TRANSFER REACTION AT ELECTRODES

After the electron transfers from the metal electrode to the Fe3+(H2O)(6) ion, the free energy of activation of this electron transfer reaction is calculated, then using the transition probability which is calculated by the perturbed degeneration theory and the Fermi golden rule,, the rate constant is gotten. Compared with the experimental results, it is satisfactory.

Calculation of left ventricular diastolic time constant(Tau) in dogs with aortic regurgitation using continuous-wave Doppler spectra

OBJECTIVE To investigate a new noninvasive method for calculating left ventricular diastolic time constant(Tau) through a continuous-wave aortic regurgitation Doppler spectrum.METHODS According to ultrasound guidance, twenty-four animal models(beagles) of aortic regurgitation and acute ischemic left ventricular diastolic dysfunction were created. The left ventricular diastolic function was manipulated with dobutamine or esmolol and fifty-nine hemodynamic stages were achieved. Raw audio signals of the continuous-wave Doppler spectra were collected, and new aortic regurgitation Doppler spectra were built after reprocessing by a personal computer. The updating time of the spectral line was 0.3 ms. The new Doppler spectra contour line was automated using MATLAB(MATrix LABoratory, MathWorks, Natick, MA, USA), and two time intervals,(t2–t1) and(t3–t1) were measured on the ascending branch of the aortic regurgitation Doppler spectrum. Then, the two time intervals were substituted into Bai's equations, and Doppler-derived Tau(Tau-D)was resolved and compared with catheter-derived Tau(Tau-c).RESULTS There is no significant difference between Tau-D and Tau-c(45.95 ± 16.90 ms and 46.81 ± 17.31 ms, respectively;P >0.05). Correlation analysis between Tau-c and Tau-D suggested a strong positive relationship(r = 0.97, P = 0.000). A Bland-Altman plot of Tau-c and Tau-D revealed fair agreement.CONCLUSIONS This new calculation method is simple, convenient, and shows a strong positive relationship and fair agreement with the catheter method.

A High-Precision Calculation of Bond Length and Spectroscopic Constants of Hg2 Based on the Coupled-Cluster Theory with Spin-Orbit Coupling

Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp （n=Q, 5）, combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order polynomial fitting technique, the bond length and spectroscopic constants of Hg2 are studied by the coupled cluster theory with spin-orbit coupling. Spin-orbit coupling is included in the post Hartree-Fock procedure, i.e., in the coupled- cluster iteration, to obtain more reliable theoretical results. The results show that our theoretical values agree with the experimental values very well and will be helpful to understand the spectral character of Hg2.

First Principles Investigation of Electronic Property and High Pressure Phase Stability of SrnN

An investigation of electronic property and high pressure phase stability of SmN has been conducted using first principles calculations based on density functional theory. The elec- tronic properties of Stun show a striking feature of a half metal, the majority-spin electrons are metallic and the minority-spin electrons are semiconducting. It was found that Stun undergoes a pressure-induced phase transition from NaCl-type （B1） to CsCl-type structure （B2） at 117 GPa. The elastic constants of Stun satisfy Born conditions at ambient pressure, indicating that B1 phase of SmN is mechanically stable at 0 GPa. The result of phonon spectra shows that B1 structure is dynamically stable at ambient pressure, which agrees with the conclusion derived from the elastic constants.

Challenges and perspectives of combustion chemistry research

In the past decades, combustion chemistry research grew rapidly due to the development of combustion diagnostic methods,quantum chemistry methods, kinetic theory, and computational techniques. A lot of kinetic models have been developed for fuels from hydrogen to transportation fuel surrogates. Besides, multi-scale research method has been widely adopted to develop comprehensive models, which are expected to cover combustion conditions in real combustion devices. However, critical gaps still remain between the laboratory research and real engine application due to the insufficient research work on high pressure and low temperature combustion chemistry. Besides, there is also a great need of predictive pollutant formation model. Further development of combustion chemistry research depends on a closer interaction of combustion diagnostics, theoretical calculation and kinetic model development. This paper summarizes the recent progress in combustion chemistry research briefly and outlines the challenges and perspectives.

Thermodynamic models based on Pitzer-NRTL and Pitzer-Margules equations for the extraction of tungstic acid with primary amine N1923

The thermodynamic model of the extraction of W with primary amine under near neutral conditions is reported in this paper. The activity coefficients of the nonelectrolytes in organic phase are calculated by the Margules and NRTL equations which are based on previously tested liquid-liquid extraction equilibrium data in combination with mass balances and charge balance formula. The activity coefficients of the electrolytes in aqueous phase are calculated by the Pitzer equation. The thermodynamic model of the extraction of W by a primary amine is constructed from the calculated activity coefficients of electrolytes and nonelectrolytes. The extraction of W using primary amine is also predicated, and the data is compared to the calculated results of the thermodynamic model. It is concluded that Margules equation proves to be suitable and reliable for calculating the activity coefficients of nonelectrolytes in complex organic phase systems.