水口水电站重力坝强震反应台阵

大坝强震监测是进行水工地震安全报警、实现减灾防灾的重要措施之一。建立大坝强震反应台是为了监测天然地震和水库诱发地震作用下的坝体动应力反应，并及时为大坝的地震安全报警提供定量依据。水口电站在台阵设计、监测仪器选型、强震设台、台阵验收等方面做了一系列工作，建立了水口水电站重力坝强震反应台阵，为预报强震提供了报警措施。

Modulation of Electronic States in Bimetallic-doped Nitrogen-Carbon Based Nanoparticles for Enhanced Oxygen Reduction Kinetics

Controlling the local electronic structure of active ingredients to improve the adsorption desorption characteristics of oxygen-containing intermediates over the electrochemical liquid-solid interfaces is a critical challenge in the field of oxygen reduction reaction(ORR)catalysis.Here,we offer a simple approach for modulating the electronic states of metal nanocrystals by bimetal co-doping into carbon-nitrogen substrate,allowing us to modulate the electronic structure of catalytic active centers.To test our strategy,we designed a typical bimetallic nanoparticle catalyst(Fe-Co NP/NC)to flexibly alter the reaction kinetics of ORR.Our results from synchrotron Xray absorption spectroscopy and X-ray photoelectron spectroscopy showed that the co-doping of iron and cobalt could optimize the intrinsic charge distribution of Fe-Co NP/NC catalyst,promoting the oxygen reduction kinetics and ultimately achieving remarkable ORR activity.Consequently,the carefully designed Fe-Co NP/NC exhibits an ultra-high kinetic current density at the operating voltage(71.94 mA/cm^(2)at 0.80 V),and the half-wave potential achieves 0.915 V,which is obviously better than that of the corresponding controls including Fe NP/NC,Co NP/NC.Our findings provide a unique perspective for optimizing the electronic structure of active centers to achieve higher ORR catalytic activity and faster kinetics.

采用动力试载法对二滩拱坝进行抗震复核

汶川5·12地震、攀枝花8·30地震发生后,经地震部门对二滩电站工程区域地震危险性进行了复核,地区设防烈度有所提高,本文采用动力试载法,分别按设计地震和校核地震两级抗震设防参数,对二滩拱坝的动力特性和动力反应进行复核。并与国内同类型工程进行了对比分析。

Full Quantum State Resolved Scattering Dynamics of the F+H_(2)→HF+H Reaction at 5.02 kJ/mol

A crossed molecular beams, state-to-state scattering study was carried out on the F＋H2→HF＋H reaction at the collision energy of 5.02 kJ/mol, using the highly sensitive H atom Rydberg tagging time-of-flight method. All the peaks in the TOF spectra can be clearly assigned to the ro-vibrational structures of the HF product. The forward scattering of the HF product at v′=3 has been observed. The small forward scattering of the HF product at v′=2 has also been detected. Detailed theoretical analysis is required in order to fully understand the dynamical origin of these forward scattering products at this high collision energy.

Kinetics and Modeling of Chemical Leaching of Sphalerite Concentrate Using Ferric Iron in a Redox-controlled Reactor

This work presents a study for chemical leaching of sphalerite concentrate under various constant Fe3+ concentrations and redox potential conditions. The effects of Fe3+ concentration and redox potential on chemical leaching of sphalerite were investigated. The shrinking core model was applied to analyze the experimental results. It was found that both the Fe3+ concentration and the redox potential controlled the chemical leaching rate of sphalerite. A new kinetic model was developed, in which the chemical leaching rate of sphalerite was proportional to Fe3+ concentration and Fe3+ /Fe2+ ratio. All the model parameters were evaluated from the experimental data. The model predictions fit well with the experimental observed values.

Gel time of calcium acrylate grouting material

Calcium acrylate is a polymerized grout, and can polymerize in an aqueous solution. The polymerization reaction utilizes ammonium persulfate as a catalyst and sodium thiosulfate as the activator. Based on the theory of reaction kinetics, this study on the relation between gel time and concentration of activator and catalyst showed that gel time of calcium acrylate is inversely proportional to activator and catalyst concentration. A formula of gel time is proposed, and an example is provided to verify the proposed formula.

Theoretical Studies on the Dynamics of the Fluorine Atom Reaction with trans- 1,3-butadiene

Theoretical studies of F atom reaction with trans-1,3-butadiene were carried out at the CCSD（T）/6- 311G（d,p）/B3LYP/6-311G（d,p） levels. Energies and structures for all reactants, products and transition states were determined. Two reaction pathways involving the formation of the complexes CH2CHCHFCH2 and CH2CHCHCH2F were found in this reaction. Theoretical results suggest that the H atom channel observed in previous crossed beam experiment occurs likely via these two long-lived complex formation pathways. For the complex CH2CHCHFCH2 pathway, another reaction channel （C2H3＋C2H3F） is also accessible. Relative importance of the C2H3＋C2H3F channel versus the H formation channel via the same reaction pathway has also been estimated, suggesting that it would be difficult to observe the C2H3＋C2H3F channel in a crossed molecular beam experiment. Theoretical analysis also shows that the HF formation proceeds via direct abstraction mechanisms, though it is likely a minor process in this reaction.

Solar-heating boosted catalytic reduction of CO_(2） under full-solar spectrum

Catalytic converting CO2 into fuels with the help of solar energy is regarded as‘dream reaction’,as both energy crisis and environmental issue can be mitigated simultaneously.However,it is still suffering from low efficiency due to narrow solar-spectrum utilization and sluggish heterogeneous reaction kinetics.In this work,we demonstrate that catalytic reduction of CO2 can be achieved over Au nanoparticles(NPs)deposited rutile under full solar-spectrum irradiation,boosted by solar-heating effect.We found that UV and visible light can initiate the reaction,and the heat from IR light and local surface-plasmon resonance relaxation of Au NPs can boost the reaction kinetically.The apparent activation energy is determined experimentally and is used to explain the superior catalytic activity of Au/rutile to rutile in a kinetic way.We also find the photo-thermal synergy in the Au/rutile system.We envision that this work may facilitate understanding the kinetics of CO2 reduction and developing feasible catalytic systems with full solar spectrum utilization for practical artificial photosynthesis.

Kinetics of Burning Side Reaction in the Liquid-phase Oxidation of p-Xylene

During the liquid-phase oxidation of p-xylene,over-oxidation of reactant,intermediates and solvent to carbon dioxide and carbon monoxide is generally known as the burning side reaction.Batch and semi-continuous experiments were carried out,and the experimental data of the burning side reaction were analyzed and reported in this paper.The results showed that the rates of burning side reactions were proportional to the rates of the main reaction,but decreased with the increasing concentrations of reactant and intermediates.The inter-stimulative and competitive relationship between the burning side reaction and the main reaction was confirmed,and the rates of the burning side reaction could be described with some key indexes of the main reaction.According to the mechanism of the side reactions and the kinetics model of main reaction which were proposed and tested in the previous papers,a kinetic model of the burning side reactions involving some key indexes of the main reaction was developed,and the parameters were determined by data fitting of the COx rate curves.The obtained kinetic model could describe the burning side reactions adequately.

Network models for molecular kinetics and their initial applications to human health

Molecular kinetics underlies all biological phenomena and, like many other biological processes, may best be understood in terms of networks. These networks, called Markov state models （MSMs）, are typically built from physical simulations. Thus, they are capable of quantitative prediction of experiments and can also provide an intuition for complex couformational changes. Their primary application has been to protein folding; however, these technologies and the insights they yield are transferable. For example, MSMs have already proved useful in understanding human diseases, such as protein misfolding and aggregation in Alzheimer＇s disease.

Analysis of the Effects of Slope Geometry on the Dynamic Response of a Near-field Mountain from the Wenchuan Earthquake

Fourier spectra and acceleration response spectra of near-field acceleration records of the 2008 Wenchuan Earthquake have been calculated.Relative fundamental frequencies(or predominant periods) were characterized.Then,the natural frequencies of a range of slopes with different geometric characteristics,such as height,slope ratio,and pattern,were analyzed.The seismic responses of the slopes were compared,and the variability of seismic response with the above geometric elements was found.Results show that if slope height increases,and provided that other conditions are unchanged,the natural frequency of the first mode of a doublesurface slope will change as a power law.However,natural frequencies will diminish(based on a parabolic function) as the slope angle becomes large.Both the surface pattern and the number of surfaces on a slope can have a great impact on the seismic response of the slope.Moreover,within a certain range of slope heights or angles,either height or angle will also greatly influence the variability of the seismic response.The results of this research will be helpful to understanding seismic dynamic response features and explaining the ways that slope stability can be affected by earthquakes.

Reaction mechanism of roasting Zn_2SiO_4 using NaOH

The reaction kinetics of roasting zinc silicate using NaOH was investigated.The orthogonal test was employed to optimize the reaction conditions and the optimized reaction conditions were as follows:molar ratio of NaOH to Zn2SiO4 of 16:1,reaction temperature of 550°C,and reaction time of 2.5 h.In order to ascertain the phases transformation and reaction processes of zinc oxide and silica,the XRD phase analysis was used to analyze the phases of these specimens roasted at different temperatures.The final phases of the specimen roasted at 600°C were Na2ZnO2,Na4SiO4,Na2ZnSiO4 and NaOH.The reaction kinetic equation of roasting was determined by the shrinking unreacted core model.Aiming to investigate the reaction mechanism,two control models of reaction rate were applied:chemical reaction at the particle surface and diffusion through the product layer.The results indicated that the diffusion through the product layer model described the reaction process well.The apparent activation energy of the roasting was 19.77 kJ/mol.

Estimation of Kinetic Parameters for Autocatalytic Oxidation of Cyclohexane Based on a Modified Adaptive Genetic Algorithm

A modified genetic algorithm of multiple selection strategies, crossover strategies and adaptive operator is constructed, and it is used to estimate the kinetic parameters in autocatalytic oxidation of cyclohexane. The influences of selection strategy, crossover strategy and mutation strategy on algorithm performance are discussed. This algorithm with a specially designed adaptive operator avoids the problem of local optimum usually associated with using standard genetic algorithm and simplex method. The kinetic parameters obtained from the modified genetic algorithm are credible and the calculation results using these parameters agree well with experimental data. Furthermore, a new kinetic model of cyclohexane autocatalytic oxidation is established and the kinetic parameters are estimated by using the modified genetic algorithm.

Diffusion and Reaction Model of Catalyst Pellets for Fischer-Tropsch Synthesis

The diffusion and reaction phenomenon in a Fe-based catalyst pellet for Fischer-Tropsch synthesis was studied. It was considered that the pores of catalyst pellets were full of liquid wax under Fischer-Tropsch synthesis conditions. The re- actants diffused from the bulk gas phase to the external surface of the pellet, and then the reactants diffused through the wax inside the pellet and reacted on the internal surface formed along the pore passages of the pellet. On the basis of reaction kinetics and double a-ASF product distribution model, a diffusion and reaction model of catalyst pellet was established. The effects of diffusion and reaction interaction in a catalyst pellet, the bulk temperature, the reaction pressure and the pellet size on the reactivity were further investigated. The relationship between the internal diffusion effectiveness factor of spherical catalyst pellet and the Thiele modulus were also discussed. The bulk temperature and pellet size have significant effects on the reactivity, while the pressure shows only a slight influence on the reactivity. The internal diffusion effectiveness factor decreases with an increasing Thiele modulus.

Dynamic Kinetics of Methanol Synthesis over a Commercial Copper-Based Catalyst

Adsorption, surface reaction and process dynamics on the surface of a commercial copper-based catalyst for methanol synthesis from CO/CO2/H2 were systematically studied by means of temperature programmed desorption (TPD), temperature programmed surface reaction (TPSR), in-situ Fourier transform-inferred spec-troscopy(FTIR) and stimulus-response techniques. As a part of results, an elementary step sequence was suggested and a group of ordinary differential equations (ODEs) for describing transient conversations relevant to all species on the catalyst surface and in the gas phase in a micro-fixed-bed reactor was derived. The values of the parameters referred to dynamic kinetics were estimated by fitting the solution of the ODEs with the transient response data obtained by the stimulus-response technique with a FTIR analyzer as an on-line detector.

Kinetics and Dynamics of the H(^(2)S)+NO(X^(2)Π)→N(^(4)S)+OH(X^(2)Π) Reaction:A Quasi-classical Trajectory Study

A quasi-classical trajectory study of the H(^(2)S)+NO(X^(2)Π)→N(^(4)S)+OH(X^(2)Π) reaction kinetics and dynamics is reported on an accurate potential energy surface.The total integral cross sections of the reaction were calculated at the collision energy ranging from 2.00 e V to 2.80 e V.It was found that the total reaction integral cross section increases monotonically with the collision energy.Specifically at the collision energy range of 2.40-2.57 e V,our calculated results are in reasonably good agreement with the experimental data.The calculated thermal rate constants are in fairly good agreement with available experimental results.Through the trajectory analysis at the collision energy of 2.57 e V,it was found that the title reaction is dominated by the indirect trajectories(1.4 times more compared to the direct trajectories),which sheds light on the reaction dynamics of the title reaction in the high collision energy range.

Molecular Dynamics Study of Hydrogen Dissociation on Pd Surfaces using Reactive Force Fields

Developing a widely-used reactive force field is meaningful to explore the fundamental reaction mechanism on gas-surface chemical reaction dynamics due to its very high computational efficiency. We here present a study of hydrogen and its deuterated molecules dissociation on Pd surfaces based on a full-dimensional potential energy surface （PES） constructed by using a simple second moment approximation reactive force field （SMA RFF）. Although the descriptions of the adsorbate-substrate interaction contain only the dissociation reaction of H2/Pd（111） system, a good transferability of SMA potential energy surface （PES） is shown to investigate the hydrogen dissociation on Pd（100）. Our simulation results show that, the dissociation probabilities of H2 and its deuterated molecules on Pd（111） and Pd（100） surfaces keep non-monotonous variations with respect to the incident energy Ei, which is in good agreement with the previous ab initio molecular dynamics. Furthermore, for the oriented molecules, the dissociation probabilities of the oriented H2 （D2 and T2） molecule have the same orientation dependence behavior as those oriented HD （HT and DT） molecules.

Improved hydrogenation properties of Mg-x(Ti_(0.9) Zr_(0.2) Mn_(1.5) Cr_(0.3))composites

Mg-x(Ti0.9 Zr0.2 Mn1.5 Cr0.3)(x=20%,30%,40%) (mass fraction) composite powders were prepared by reactive ball milling with hydrogen and their hydrogen storage properties and microstructure were investigated by XRD,SEM and pressure-composition-temperature measurement.The results show that the composites have 3.83%-5.07%hydrogen capacity at 553 K and good hydrogenation kinetics,even at room temperature.Among them,the milled Mg-30%(Ti0.9Zr0.2Mn1.5Cr0.3)composite has the highest hydrogenation kinetics as it can quickly absorb 2.1%hydrogen at 373 K,3.5%in 2 000 s at 473 K,even 3.26%in 60 s at 553 K under 3 MPa hydrogen pressure.The improved hydrogenation properties come from the catalytic effect of Ti0.9 Zr0.2 Mn1.5 Cr0.3 particles dispersed uniformly on the surface of Mg particles.

Endurance exercise and gut microbiota:A review

Background: The physiological and biochemical demands of intense exercise elicit both muscle-based and systemic responses. The main adaptations to endurance exercise include the correction of electrolyte imbalance, a decrease in glycogen storage and the increase of oxidative stress, intestinal permeability, muscle damage, and systemic inflammatory response. Adaptations to exercise might be influenced by the gut microbiota, which plays an important role in the production, storage, and expenditure of energy obtained from the diet as well as in inflammation,redox reactions, and hydration status.Methods: A systematic and comprehensive search of electronic databases, including MEDLINE, Scopus, Clinical Trials.gov, Science Direct,Springer Link, and EMBASE was done. The search process was completed using the keywords: "endurance", "exercise", "immune response","microbiota", "nutrition", and "probiotics".Results: Reviewed literature supports the hypothesis that intestinal microbiota might be able to provide a measureable, effective marker of an athlete's immune function and that microbial composition analysis might also be sensitive enough to detect exercise-induced stress and metabolic disorders. The review also supports the hypothesis that modifying the microbiota through the use of probiotics could be an important therapeutic tool to improve athletes' overall general health, performance, and energy availability while controlling inflammation and redox levels.Conclusion: The present review provides a comprehensive overview of how gut microbiota may have a key role in controlling the oxidative stress and inflammatory responses as well as improving metabolism and energy expenditure during intense exercise.

Quantum Dynamics of Oxyhydrogen Complex-Forming Reactions for the HO2 and HO3 Systems

Complex-forming reactions widely exist in gas-phase chemical reactions. Various complexforming bimolecular reactions have been investigated and interesting phenomena have been discovered. The complex-forming reactions usually have small or no barrier in the entrance channel, which leads to obvious differences in kinetic and dynamic characteristics compared with direct reactions. Theoretically, quantum state-resolved reaction dynamics can provide the most detailed microscopic dynamic mechanisms and is now feasible for a direct reaction with only one potential barrier. However, it is of great challenge to construct accurate potential energy surfaces and perform accurate quantum dynamics calculations for a complex polyatomic reaction involving deep potential wells and multi-channels. This paper reviews the most recent progress in two prototypical oxyhydrogen complex-forming reaction systems, HO2 and HO3, which are significant in combustion, atmospheric, and interstellar chemistry. We will present a brief survey of both computational and experimental work and emphasize on some unsolved problems existing in these systems.