Chemical Modeling of Nesquehonite Solubility in Li+Na+K+NH_4+Mg+Cl+H_2O System with a Speciation-based Approach

A chemical model,based on Pitzer activity coefficient model,is developed with a speciation approach to describe the solubility and chemistry of nesquehonite in concentrated chloride solutions.The chemical equilibrium constants for nesquehonite and aqueous species,i.e.0 3 MgCO,3 MgHCO,and MgOH +,are precisely calculated as a function of temperature according to the Van't Hoff equation by use of standard Gibbs free energy,standard formation enthalpy and heat capacity.The most recent solubility data are regressed to obtain new Pitzer parameters with good agreement.The predictive ability of the new model is improved significantly in comparison with previous models.The behavior of speciation chemistry for nesquehonite in various chloride media is explained through this modeling work on the basis of the 2 3 Mg /CO bearing species distribution,activity coefficient and pH changes.

Dimensionality Reduction with Input Training Neural Network and Its Application in Chemical Process Modelling

Many applications of principal component analysis (PCA) can be found in dimensionality reduction. But linear PCA method is not well suitable for nonlinear chemical processes. A new PCA method based on im-proved input training neural network (IT-NN) is proposed for the nonlinear system modelling in this paper. Mo-mentum factor and adaptive learning rate are introduced into learning algorithm to improve the training speed of IT-NN. Contrasting to the auto-associative neural network (ANN), IT-NN has less hidden layers and higher training speed. The effectiveness is illustrated through a comparison of IT-NN with linear PCA and ANN with experiments. Moreover, the IT-NN is combined with RBF neural network (RBF-NN) to model the yields of ethylene and propyl-ene in the naphtha pyrolysis system. From the illustrative example and practical application, IT-NN combined with RBF-NN is an effective method of nonlinear chemical process modelling.

The chemical stability of heavy metals in a natural water system

A comprehensive investigation of heavy metal pollutants in Xiangjiang river was accomplished to evaluate their chemical stability through three different ways: (1) Chemical speciation by direct measurements; (2) Chemical equilibrium model simulation; (3) Sediment extraction experiments. All the results demonstrated that the directly bioavailable fraction was in a very limited amount. The metal bound to organic ligands, adsorbed particles and precipitated species presented a buffer for solution species. The majority of metals occured in the residues as solid particulates. It was inferred that the heavy metal pollutants in this aquatic system exhibited a high chemical stability. The critical limits of discharging load and pH values were suggested.

Source Apportionment of Ambient PM_(10) in the Urban Area of Longyan City,China:a Comparative Study Based on Chemical Mass Balance Model and Factor Analysis Method

In order to identify the day and night pollution sources of PM10 in ambient air in Longyan City,the authors analyzed the elemental composition of respirable particulate matters in the day and night ambient air samples and various pollution sources which were collected in January 2010 in Longyan with inductivity coupled plasma-mass spectrometry（ICP-MS）.Then chemical mass balance（CMB） model and factor analysis（FA） method were applied to comparatively study the inorganic components in the sources and receptor samples.The results of factor analysis show that the major sources were road dust,waste incineration and mixed sources which contained automobile exhaust,soil dust/secondary dust and coal dust during the daytime in Longyan City,China.There are two major sources of pollution which are soil dust and mixture sources of automobile exhaust and secondary dust during the night in Longyan.The results of CMB show that the major sources are secondary dust,automobile exhaust and road dust during the daytime in Longyan.The major sources are secondary dust,soil dust and automobile exhaust during the night in Longyan.The results of the two methods are similar to each other and the results will guide us to plan to control the PM10 pollution sources in Longyan.

A tool model for predicting atmospheric chemical kinetics with sensitivity analysis

A package(a tool model) for program of predicting atmospheric chemical kinetics with sensitivity analysis is presented. The new direct method of calculating the first order sensitivity coefficients using sparse matrix technology to chemical kinetics is included in the tool model, it is only necessary to triangularize the matrix related to the Jacobian matrix of the model equation. The Gear type procedure is used to integrate a model equation and its coupled auxiliary sensitivity coefficient equations. The FORTRAN subroutines of the model equation, the sensitivity coefficient equations, and their Jacobian analytical expressions are generated automatically from a chemical mechanism. The kinetic representation for the model equation and its sensitivity coefficient equations, and their Jacobian matrix is presented. Various FORTRAN subroutines in packages, such as SLODE, modified MA28, Gear package, with which the program runs in conjunction are recommended. The photo\|oxidation of dimethyl disulfide is used for illustration.

Comparison of some atmospheric chemical modeling schemes

The comparison of five atmospheric chemical modeling schemes was presented from accuracy,efficiency and progamming in term of Carbon bond Mechanism IV of atmospheric chemical reactions. The major results were as follows. The classical Gear scheme can provide an accurate solution and it is easy for programming by a computer automatically. The sparse matrix Gear type scheme can also provide an accurate solution but much faster than classical Gear scheme. QSSA,EBI and hybrid schemes can run with much longer time step without sacrificing of accuracy, therefore, much efficiently. If analytical solution is obtained by EBI scheme the accuracy and efficiency are much better.

Sulfate diffusion in coal pillar:experimental data and prediction model

The stability of coal pillar dams is crucial for the long-term service of underground reservoirs storing water or heat.Chemi-cal damage of coal dams induced by ions-atttacking in coal is one of the main reasons for the premature failure of coal dams.However,the diffusion process of harmful ions in coal is far from clear,limiting the reliability and durability of coal dam designs.This paper investigates sulfate diffusion in coal pillar through experimental and analytical methods.Coal specimens are prepared and exposed to sulfate solutions with different concentrations.The sulfate concentrations at different locations and time are measured.Based on experimental data and Fick's law,the time-dependent surface concentration of sulfate and diffusion coefficient are determined and formulated.Further,an analytical model for predicting sulfate diffusion in coal pillar is developed by considering dual time-dependent characteristics and Laplace transformations.Through comparisons with experimental data,the accuracy of the analytical model for predicting sulfate diffusion is verified.Further,sulfate diffusions in coal dams for different concentrations of sulfate in mine water are investigated.It has been found that the sulfate concen-tration of exposure surface and diffusion coefficient in coal are both time-dependent and increase with time.Conventional Fick's law is not able to predict the sulfate diffusion in coal pillar due to the dual time-dependent characteristics.The sulfate attacking makes the coal dam a typical heterogeneous gradient structure.For sulfate concentrations 0.01-0.20 mol/L in mine water,it takes almost 1.5 and 4 years for sulfate ions to diffuse 9.46 and 18.92 m,respectively.The experimental data and developed model provide a practical method for predicting sulfate diffusion in coal pillar,which helps the service life design of coal dams.

OPTIMIZATION OF A REDUCED CHEMICAL KINETIC MODEL FOR HCCI ENGINE SIMULATIONS BY MICRO-GENETIC ALGORITHM

A reduced chemical kinetic model （44 species and 72 reactions） for the homogeneous charge compression ignition （HCCI） combustion of n-heptane was optimized to improve its autoignition predictions under different engine operating conditions. The seven kinetic parameters of the optimized model were determined by using the combination of a micro-genetic algorithm optimization methodology and the SENKIN program of CHEMKIN chemical kinetics software package. The optimization was performed within the range of equivalence ratios 0.2-1.2, initial temperature 310- 375 K and initial pressure 0, 1-0.3 MPa, The engine simulations show that the optimized model agrees better with the detailed chemical kinetic model （544 species and 2 446 reactions） than the original model does.

Numerical simulation of anode heat transfer of nitrogen arc utilizing two-temperature chemical non-equilibrium model

A detailed understanding of anode heat transfer is important for the optimization of arc processing technology.In this paper,a two-temperature chemical non-equilibrium model considering the collisionless space charge sheath is developed to investigate the anode heat transfer of nitrogen free-burning arc.The temperature,total heat flux and different heat flux components are analyzed in detail under different arc currents and anode materials.It is found that the arc current can affect the parameter distributions of anode region by changing plasma characteristics in arc column.As the arc current increases from 100 A to 200 A,the total anode heat flux increases,however,the maximum electron condensation heat flux decreases due to the arc expansion.The anode materials have a significant effect on the temperature and heat flux distributions in the anode region.The total heat flux on thoriated tungsten anode is lower than that on copper anode,while the maximum temperature is higher.The power transferred to thoriated tungsten anode,ranked in descending order,is heat flux from heavy-species,electron condensation heat,heat flux from electrons and ion recombination heat.However,the electron condensation heat makes the largest contribution for power transferred to copper anode.

Numerical Modelling and Simulation of Chemical Reactions in a Nano-Pulse Discharged Bubble for Water Treatment

A zero-dimensional model to simulate a nano-pulse-discharged bubble in water was developed. The model consists of gas and liquid phases corresponding to the inside and outside of the bubble, respectively. The diffusions of chemical species from the gas to the liquid phase through the bubble interface was also investigated. The initial gas is Ar, but includes a little H20 and 02 in the bubble. The time evolution of the OH concentration in the liquid phase was mainly investigated as an important species for water treatment. It was shown that OH was generated in the bubble and then diffused into the liquid. With the application of a continuous nano-pulse discharge, more OH radicals were generated as the frequency increased at a low voltage for a given power consumption.

The Statistical Experimental Design for Chemical Reactors Modeling

The Statistical Experimental Design techniques are the most powerful tools for the chemical reactors experimental modeling. Empirical models can be formulated for representing the chemical behavior of reactors with the minimal effort in the necessary number of experimental runs, hence, minimizing the consumption of chemicals and the consumption of time due to the reduction in the number of experimental runs and increasing the certainty of the results. Four types of nonthermal plasma reactors were assayed seeking for the highest efficiency in obtaining hydrogen and ethylene. Three different geometries for AC high voltage driven reactors, and only a single geometry for a DC high voltage pulse driven reactor were studied. According to the fundamental principles of chemical kinetics and considering an analogy among the reaction rate and the applied power to the plasma reactor, the four reactors are modeled following the classical chemical reactors design to understand if the behavior of the nonthermal plasma reactors can be regarded as the chemical reactors following the flow patterns of PFR (Plug Flow Reactor) or CSTR (Continuous Stirred Tank Reactor). Dehydrogenation is a common elimination reaction that takes place in nonthermal plasmas. Owing to this characteristic, a paraffinic heavy oil with an average molecular weight corresponding to C15 was used to study the production of light olefins and hydrogen.

An overview of animal models for investigating the pathogenesis and therapeutic strategies in acute hepatic failure

Acute hepatic failure (AHF) is a severe liver injury accompanied by hepatic encephalopathy which causes multiorgan failure with an extremely high mortality rate, even if intensive care is provided. Management of severe AHF continues to be one of the most challenging problems in clinical medicine. Liver transplantation has been shown to be the most effective therapy, but the procedure is limited by shortage of donor organs. Although a number of clinical trials testing different liver assist devices are under way, these systems alone have no significant effect on patient survival and are only regarded as a useful approach to bridge patients with AHF to liver transplantation. As a result, reproducible experimental animal models resembling the clinical conditions are still needed. The three main approaches used to create an animal model for AHF are: surgical procedures, toxic liver injury and infective procedures. Most common models are based on surgical techniques (total/partial hepatectomy, complete/transient devascularization) or the use of hepatotoxic drugs (acetaminophen, galactosamine, thioacetamide, and others), and very few satisfactory viral models are available. We have recently developed a viral model of AHF by means of the inoculation of rabbits with the virus of rabbit hemorrhagic disease. This model displays biochemical and histological characteristics, and clinical features that resemble those in human AHF. In the present article an overview is given of the most widely used animal models of AHF, and their main advantages and disadvantages are reviewed.

Experimental and modeling study of kinetics for methane hydrate formation in a crude oil-in-water emulsion

A low-viscosity emulsion of crude oil in water can be believed to be the bulk of a flow regime in a pipeline.To differentiate which crude oil would and which would not counter the blockage of flow due to gas hydrate formation in flow channels,varying amount of crude oil in water emulsion without any other extraneous additives has undergone methane gas hydrate formation in an autoclave cell.Crude oil was able to thermodynamically inhibit the gas hydrate formation as observed from its hydrate stability zone.The normalized rate of hydrate formation in the emulsion has been calculated from an illustrative chemical affinity model,which showed a decrease in the methane consumption（decreased normalized rate constant） with an increase in the oil content in the emulsion.Fourier transform infrared spectroscopy（FTIR） of the emulsion and characteristic properties of the crude oil have been used to find the chemical component that could be pivotal in selfinhibitory characteristic of the crude oil collected from Ankleshwar,India,against a situation of clogged flow due to formation of gas hydrate and establish flow assurance.

Energy consumption hierarchical analysis based on interpretative structural model for ethylene production

Interpretative structural model(ISM) can transform a multivariate problem into several sub-variable problems to analyze a complex industrial structure in a more efficient way by building a multi-level hierarchical structure model. To build an ISM of a production system, the partial correlation coefficient method is proposed to obtain the adjacency matrix, which can be transformed to ISM. According to estimation of correlation coefficient, the result can give actual variable correlations and eliminate effects of intermediate variables. Furthermore, this paper proposes an effective approach using ISM to analyze the main factors and basic mechanisms that affect the energy consumption in an ethylene production system. The case study shows that the proposed energy consumption analysis method is valid and efficient in improvement of energy efficiency in ethylene production.

Effects of rod radius and voltage on streamer discharge in a short air gap

Streamer discharge is the inaugural stage of gas discharge,and the average electron energy directly determines the electron collision reaction rate,which is a key parameter for studying streamer discharge.Therefore,taking into account the average electron energy,this work establishes a fluid chemical reaction model to simulate and study the course of evolution of a streamer discharge in a 5 mm rod–plate gap,considering 12 particles and 27 chemical reactions.It introduces the electron energy drift diffusion equation into the control equation,and analyzes the temporal and spatial changes of average electron energy,electric field intensity and electron density with change in rod radius and voltage.The effects of voltage and rod radius on the course of streamer discharge can be reflected more comprehensively by combining the average electron energies.Three different values of 0.3 mm,0.4 mm and 0.5 mm are set for the rod radius,and three different values of 5 k V,6 k V and 7 k V are set for the voltage.The influence of an excitation reaction on the streamer discharge is studied.The findings indicate that,as voltage raises,the streamer head’s electron density,electric field and average electron energy all rise,and the streamer develops more quickly.When the rod radius increases,the electron density,electric field and average electron energy of the streamer head all decrease,and the streamer’s evolution slows down.When an excitation reaction is added to the model,the average electron energy,the magnitude of the electric field and the density of electrons decrease,and the evolution of the streamer slows down.An increase in average electron energy will lead to an increase in electric field strength and electron density,and the development of the streamer will be faster.

Reactive Molecular Dynamics Simulation on Thermal Decomposition of n-Heptane

The thermal decomposition of n-heptane is an important process in petroleum industry. The theoretical investigations show that the main products are C2H4, H2, CH4, and C3H6, which agree well with the experimental results. The products populations depend strongly on the temperature. The quantity of ethylene increases quickly as the temperature goes up. The conversion of n-heptane and the mole fraction of primary products from reactive molecular dynamic and chemical kinetic modeling are compared with each other. We also investigated the pre-exponential factor and activation energy for thermal decomposition of n-heptane by kinetic analysis from the reactive force field simulations, which were extracted to be 1.78×10^14 s^-1 and 47.32 kcal/mol respectively.

A MATHEMATICAL MODEL OF A CLASS OF AUTOCATALYTIC CHEMICAL REACTION

A mathematical model of a class of autocatalytic chemical reaction:=a-bx-exy 2-λ x, =bx+exy 2-fy+c,is considered in this paper. There are at least sixteen different topological phase protraits for this system; and the corresponding conditions for each phase protrait occured are also obtained.

Simulation of Tropospheric Ozone with MOZART-2:An Evaluation Study over East Asia

Climate changes induced by human activities have attracted a great amount of attention. With this, a coupling system of an atmospheric chemistry model and a climate model is greatly needed in China for better understanding the interaction between atmospheric chemical components and the climate. As the first step to realize this coupling goal, the three-dimensional global atmospheric chemistry transport model MOZART-2 (the global Model of Ozone and Related Chemical Tracers, version 2) coupled with CAM2 (the Community Atmosphere Model, version 2) is set up and the model results are compared against observations obtained in East Asia in order to evaluate the model performance. Comparison of simulated ozone mixing ratios with ground level observations at Minamitorishima and Ryori and with ozonesonde data at Naha and Tateno in Japan shows that the observed ozone concentrations can be reproduced reasonably well at Minamitorishima but they tend to be slightly overestimated in winter and autumn while underestimated a little in summer at Ryori. The model also captures the general features of surface CO seasonal variations quite well, while it underestimates CO levels at both Minamitorishima and Ryori. The underestimation is primarily associated with the emission inventory adopted in this study. Compared with the ozonesonde data, the simulated vertical gradient and magnitude of ozone can be reasonably well simulated with a little overestimation in winter, especially in the upper troposphere. The model also generally captures the seasonal, latitudinal and altitudinal variations in ozone concentration. Analysis indicates that the underestimation of tropopause height in February contributes to the overestimation of winter ozone in the upper and middle troposphere at Tateno.