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By Fumitaka Tsukihashi

Phase diagrams of the CaO-SiO2-FeOx-MgO, Al2O3 systems are necessary for the analysis of copper smelting reactions and sintering process of iron ore. The effect of MgO and Al2O3 addition on the liquidus of the phase diagram of the CaO-SiO2-FeOx system at low oxygen partial pressure was observed. The liquid phase area changed by the addition of MgO and Al2O3 with a changing oxygen partial pressure from 10-8 to 10-3 atm (10-1 to 102 Pa) at 1573K. The effect of Fe3+/Fe2+ ratio on the melting mechanism is discussed.

Jan 1, 2003

By Qiu Dingfan

The Slurry Electrowinning Process (SEP) is a new hydrometallurgical method and clean technology, Sulfide ores can be treated by the SEP without S02 emission and the sulfur from the sulfides can be recovered in element form which is easy to stockpile and can be transported at low cost. In a special slurry electrowinning cell one can achieve at the same time the leaching of elements from the feed and the electrowinning of metals from the electrolyte, Because the anode reactions are utilized for leaching of some elements the consumption of the energy is decreased, SEP also has the advantage of separation some elements, It is especially suitable for treatment of complex concentrates containing Pb, Cu, Au, Ag and S, which could hardly be accepted by any smelter. In this work, the behavior of different metals in this process has been studied and it was found that the separation of metals in some minerals is possible through the SEP, Beijing General Research Institute of Mining and Metallurgy (BGRIMM) has studied the possibility of the SEP to treat bismuth concentrates containing S, Be and F in laboratory and pilot-test scale as well as in commercial plants, The commercial plant was set up in 1997, It has been in operation since that time, According to the results of laboratory experiments and pilot- plant test, a new plant to treat complex gold minerals was set up in 1998 and is in operation in 1999

Jan 1, 2003

By Paolo Bevilacqua, Paolo Antonini, Lorenzo De Lorenzi

"Italy is one of the major producers of ceramics in the world. Ceramic production requires large quantities of K-feldspar, which is commonly sourced from granites, alkali-granites, and “granitic” sands. These rocks contain other minerals, such as quartz, plagioclase and mafic minerals, which are undesirable for ceramic production. Due to the coarse mineral grains that constitute these rocks, a reasonable liberation is achieved at a relatively coarse grind size.This paper reports a study conducted on the separation of K-feldspar from quartz, plagioclase and biotite, from a feed of ground granite. The feasibility of the separation using a dynamic dense medium separation system has been investigated, as an alternative to the traditional flotation technique. The use of a two stages cylindrical vessel (Tri-Flo) was preferred to a conical vessel, due to the improved separation efficiency. Tests were conducted on two samples of crushed granite having size distributions of –3 +1 mm and –1 +0.5 mm.Heavy liquid analysis was performed on the two samples. As the rheological properties of the dense medium interact with the separation efficiency, the stability and viscosity of the dense medium were controlled and kept within an appropriate range; which was achieved with the addition of an artificial contaminant (clay) to the dense medium."

Jan 1, 2003

By Genrich A. Denisov

Principles of ecologically friendly geo-technologies construction are formulated on the basis of the works of the leading scientists in the field of rational processing of mineral resources of the Russian Academy of Sciences. One of these concepts is a new direction in rotational disintegration of mineral and technogenic raw material with the purpose of effective subsequent enrichment. A large amount of practical experience has been accumulated in the industry on selective destruction by application of vibrational method on initial material with consideration of its physical-mechanical properties and mineral structure. This method is successfully realised in a conic inertial pulverisation devices constructed by Mekhanobr Institute (St.-Petersburg). A new construction of conical-inertial pulverisation with a modification of disintegration force has been developed recently at Mekhanobr Institute. It allows, in some cases, to increase selectivity of subdivision and to avoid over-disintegration. Advantages of “wet” subdivision methods in conic inertial disintegration devices are proved. The efficiency of such subdivision can be increased due to rational use of the phenomenon of a dislocation-dynamic diffusion. Its advantage is proved by the effect on disintegrated material by frequency-modulated variable electrical fields of low power. It was shown in industrial conditions, that the productivity of the spherical mill can be increased by 10 %, and that it also prevents ecologically harmful surface active substances (SAS) in milling zone and it reduces the dust content in the air. The techniques of tentative estimation of efficiency of various proceedings technogenic materials and their classification are created. The scientific fundaments of rational, ecologically friendly technology of processing and regeneration of various kinds of technogenic raw material are developed. A number of effective technologies on processing of wastes is developed and inculcated in concentration factories and metallurgical factories.

Jan 1, 2003

By Sakir Selcuk, Brian Hamilton, Paul Zick

The 1.8 mi (2.9 km) Minneapolis-St. Paul International Airport Light Rail Transit Tunnels and Station project is comprised of the underground segments of the 11.8 mi(18.8 km) Hiawatha Light Rail Transit route in Minneapolis, Minnesota. The 21 ft 2 in(6.5 m) diameter twin tunnels were mined 65 ft beneath one of the busiest airports in the United States using an earth pressure balanced tunnel-boring machine. This paper will provide a project overview, review the major equipment selected, tunnel segment casting, and describe excavation and lining operations for the tunnels and station.

Jan 1, 2003

By U. Singh, E. T. Brown, J. Coxon

The rapid fracturing and deformation that occurs around excavations during rock bursts demand that support and reinforcement systems have both deformability and damping capabilities. The energy demand and supply approach currently used in design is considered to be too simplified to represent adequately the rock burst process and the support and reinforcement system requirements. Momentum change may be a necessary second criterion for the analysis of dynamic loading situations. At the St Ives Gold Mining Company, DE plates made from conveyor belt rubber, and dynamic cables with sliding anchors have been developed and used to improve the dynamic performance of support and reinforcement systems. La fracturation rapide et la déformation qui se produisent autour des excavations lors de coups de terrain demandent que les systèmes d’armature et de support soient déformables et aient une capacité d’amortissement. L’approche basée sur l’énergie actuellement utilisée pour la conception est considérée être trop simplificatrice pour représenter adéquatement les coups de terrain et les paramètres de conception des systèmes d’armature et de support requis. Le changement de quantité de mouvement pourrait être un second critère nécessaire pour l’analyse des cas de charge dynamnique. St Ives Gold Mining Company a développé et utilisé des plaques « DE » constituées de caoutchouc de courroie de convoyeur et des câbles dynamiques avec ancrage coulissant afin d’améliorer la performance dynamique des systèmes d’armature et de support. Die ploetzliche Rissbildung und Verformung, die sich in Baugruben waehrend eines Felseinbruchs ereignet, verlangt Stuetz- und Verstaerkungssysteme, welche verformbare und mildernde Eigenschaften aufweisen. Die derzeitlich gebraeuchliche Methode den Entwurf auf den Energiebedarf und dessen Abdeckung zu basieren, wird als eine unannehmbare Vereinfachung betrachtet, da sie den Felseinbruch und die benoetigten Unterstuetzungs– und Verstaerkungssysteme unzulaenglich darstellt. Die Aenderung der Umstaende kann einen zweiten Ansatz fuer die Analyse der Lastsituation erforderlich machen. Die St.Ives Gold Mining Company hat DE Platten aus Foerderband-Gummi und elastischen Kabeln mit verschiebbaren Verankerung entwickelt und dazu verwendet, die dynamische Kapazitaet der Unterstuetzungs- und Verstaerkungssysteme zu verbessern.

Jan 1, 2003

By Philip J. Guerney, S. O’ Leary, André R. Laplante

"Concentration of dense mineral phases (s.g. greater than 7) for characterisation of individual particles and mineral grains by electron microscopy is a well established technique for the detection and characterisation of valuable mineral phases. This presentation describes the type of data that can be generated when both the concentration and characterisation steps are carried to higher levels than typical. The concentration step is the gravity recoverable gold (GRG) protocol that has been used for over 100 ore samples. This protocol yields three concentrates that represent three progressive degrees of grinding and liberation. Three ore samples were subjected to the GRG protocol and three size classes of each concentrate were characterised using the mineral liberation analyser (MLA), an automated, EDX-based tool. This presentation briefly presents GRG and MLA technology, and then focuses on the results obtained: photos, images and databank, the latter used to evaluate the extent of particle liberation and particle shape.INTRODUCTIONThe practice of gravity concentration prior to characterization of mineral samples using electron beam microscopy is solidly established. Typically, a dense liquid such as tetrabromoethane (density: 2.97 g/cm3) is used to reject the light phase, typically carbonates and silicates. The heavy phase, mostly sulphides, oxides and precious metals, is then mounted in a polymer matrix and examined using beam microscopy.Both the pre-concentration and the sample preparation/examination steps have seen significant advances over the past ten years, but are not without problems. A major issue of preconcentration is that most dense liquids used are toxic, tetrabromoethane being a prime example. More recently, a dense liquid with little or no toxicity (sodium polytungstate, distributed by Sometu Inc.) has become commercially available, but its use is limited to relatively low s.g. splits around 3 g/cm3. Dense liquids are viscous, and their use is limited to particles coarser than 37 µm, although centrifuge separation can probably lower this limit to around 10 µm. Magnetogravimetric separators can achieve much higher specific density cuts, but upgrading below 100 µm or in the presence of magnetic minerals remains a problem. The use of centrifuge separators such as the 3-in Knelson Concentrator (KC MD3) or the Falcon 4-in SB (SB4) is particularly attractive since these units can easily process large masses (by laboratory standards) and achieve a cut density well above those of dense liquids."

Jan 1, 2003

By Rudolph P. Frizzi

This paper presents different deep foundation systems and associated settlement records for high-rise building projects in the coastal areas of southeastern Florida. An introduction to the sedimentary soil and soft rock geology in coastal areas of southeast Florida is presented, and the deep foundation systems utilized include: piles of varying length, pile supported mat, preload and short piles, and drilled shafts. The implementation and associated settlement monitoring data of the different deep foundation systems are described through case histories involving 20 to 66-story buildings. In addition, the deep foundation systems and settlement monitoring results for twenty-one additional high-rise building projects in the coastal areas of southeastern Florida are presented.

Jan 1, 2003

By E. V. Manlapig, M. C. Harris

"The complexity of the flotation process has made the identification of an appropriate model structure, for use in the prediction of flotation circuit performance, far from obvious. Work performed under the auspices of the AMIRA P9 flotation program has indicated that the metallurgical performance achieved from a flotation cell arises from the interaction of two essentially independent property classes, namely the cell operating conditions and the properties of the cell feed stream. These observations have led to the development of a model structure that associates a constant set of flotation parameters to the streams of the circuit, which are transformed into a flotation response depending on the operating conditions within the flotation cell.A variety of alternative model structures exist within the literature which do not make this distinction between cell and stream flotation properties, and many of these models are in widespread use for flotation optimisation and design studies, both in industry and academia.In this paper, data collected from an industrial flotation circuit is used to derive the parameters associated with two different types of flotation models. Simulations performed using these models demonstrate the need to differentiate between cell and feed properties. A model that does not differentiate between these two properties fails to successfully predict the metallurgical performance of a flotation circuit after a disturbance."

Jan 1, 2003

By J. B. A. Solar Menéndez, M. A. Martínez Fidalgo, L. A. Alvarez-Santullano

1. ANTECEDENTS This present communication refers to the results of the research project entitled "Training in the correct use of chemical oxygen self rescue apparatus and also an analysis of apparatus autonomy", carried out under the auspices of the Specific Collaboration Agreement signed between the Industry Council of the Principality of Asturias (Spain) and INSALUD (National Silicosis Institute, Spain). The antecedents of this project lie in work undertaken by the National Silicosis Institute aimed at optimising efficiency in the use of chemical oxygen self rescuers through improvements in worker training. To be precise, by means of Agreements drawn up between the above-mentioned parties, a simulator was designed and incorporated as the basis of a training station within the " Fundación Barredo" of the Industry Council of the Principality of Asturias. This has been operative since the year 2001 and, up to the present, 2300 Asturian coal mine workers have been trained there. What prompted this activity was the observation of various errors in the use of the self rescuers, deriving from their innate characteristics, especially with respect to the sensation of discomfort - the high temperature and humidity of the breathed oxygen, resistance and inconvenience - and limited autonomy. It was precisely this insight that, in critical situations, lack of familiarity with the conditions of discomfort likely to be experienced during the evacuation process might lead to rejection of the equipment, with fatal consequences, that has justified the setting up of this training and simulation centre. The centre is able to provide all mine workers with the necessary training, and experience of the characteristic sensations experienced when using such equipment (Fig.. 1).

Jan 1, 2003

Since early-2001, Kalgoorlie Consolidated Gold Mines (KCGM) has successfully operated an ultra fine grinding (UFG) circuit to supplement its roaster capacity for the treatment of the refractory gold flotation concentrate. A second UFG mill was installed in 2002 taking the total UFG capacity to over 20 tph while grinding to 11 to 12 microns and achieving over 90 per cent gold recovery. A development program in 2002/3 involving plant trials, pilot plants and laboratory testwork resulted in process improvements and a better understanding of the milling and gold leach processes that assisted in narrowing the gap between UFG and roasting. This paper details the operation of the ultra fine grinding process at KCGM as a non oxidative treatment for the extraction of gold from a refractory ores.

Jan 1, 2003

By I. Jones

Geologists, engineers, technicians and surveyors have successfully utilized technical software in the mining industry for over 30 years. Software for processing survey, geology, mine engineering and planning information make these functions more efficient by automating repetitive tasks and reducing data processing errors. While these systems have been improved incrementally overtime, new systems that represent giant leaps in technology have been introduced to help mining operations increase productivity and reduce costs. However, their widespread use within the industry has left individual companies without a competitive advantage. Additionally, the ability of these applications to provide the productivity improvements required in today’s uncertain market conditions has since peaked. The next wave of technology—integration of independent software applications—is just starting to emerge and will have a significant effect on the productivity of mining operations. To reap the productivity gains required to remain competitive, mining companies must exploit the collective knowledge and experience of every employee in the organization. Integration of independent software application allows companies to leverage information from all activities, enabling staff to make better decisions to improve productivity. This paper outlines the importance of integration as productivity enabler. Key performance indicators, strategic mine planning, resources management and mine-to-mill integration are discussed as processes that enable productivity. The Gemcom Enterprise Mining System (GEMS)is introduced as the industry’s first integrated solution that enables these productive processes. The paper concludes with a comment on the level of change required to realize the benefits of integration.

Jan 1, 2003

By Peter N. Holtham, Geoffrey J. Lyman, The University of Queensland, Matthew S. Brennan, Vijay Subramanian, Rui X. Rong

"The cyclone would have a claim to be the commonest, least understood and most abused piece of mineral processing equipment available for study by researchers. It has certainly generated its fair share of publications – 1,000 in the last 60 years would be a fair estimate. However this remarkable degree of interest and scale of investigation is not reflected in our understanding of how they work; cyclones are still installed inappropriately and run poorly, which suggests that there are still things to learn about this deceptively simple process.In mineral processing there are two broad classes of cyclone: the hydrocyclone, used in classification, thickening and dewatering, and the dense medium cyclone, used for concentration by density. Although rarely studied together, the laws of physics presumably apply equally to both and so it seems that there would be interesting things to learn by considering them as a single class of device. The good news is that in recent years there have been spectacular advances in the computational and measurement tools available to study these devices, including computational fluid dynamics (CFD), tomography, and laser doppler anemometry (LDA), and some good progress has been made in an understanding of the fundamental principles involved.The JKMRC has made many experimental studies of hydrocyclones and DM cyclones, leading to useful empirical models. However some recent CFD and tomographic work, in association with work of other institutions, has thrown important light on the workings of these processes. Progress has also been made in novel designs of cyclone to achieve improved separating efficiency, based on an attack on the subprocesses believed to contribute to inefficient operation. This paper describes the work to date.Modelling of the dense medium and classifying cyclone was conducted using the Fluent computational fluid dynamics code. Three phase simulations of the dense medium application (air/water/medium) showed appropriate medium segregation effects but over-predicted the level of segregation compared to segregation measured by gamma-ray tomography. This is believed to be because the basic Algebraic Slip mixture model in Fluent does not model any back-mixing of the dispersed phase due to turbulence."

Jan 1, 2003

By Heiko Schiemann, Christoph Beyer, Thomas Pretz

"Due to multiple experiences in the field of planning and engineering of processing plants for secondary materials the Chair for Processing and Recycling of Solid Waste Materials decided to develop a software tool that supports the engineering and the planning of the basic layout of processing plants for secondary material flows. The detailed description of the material flow and its characteristic parameters is one of the main tasks to be worked out and should be considered as the basis for representative simulation results.The description of the material flow and its characteristic parameters is based on a fraction vector containing 12 material fractions. This is a compromise between a detailed material flow description and a compact and therefore time-extensive calculation model. Each material fraction is characterized by 15 parameters, which can be edited with the help of an easily accessible user-interface. In addition to basic parameters like ignition loss, water content and calorific value more parameters like the material fraction-specific particle-size distribution are contained. Using the model library SimuRec, the processing success and the recovery of complex processing plants for secondary materials can be predicted."

Jan 1, 2003

By Wayne I. van Drunick

"Energy balance modeling has recently been shown to be a competent tool in the estimation of SAG mill discharge rheology. Work performed by van Drunick and Moys (2001) validated the ability of an energybalance filter to estimate the slurry density from an operating SAG mill. The importance of rheological data is highlighted by several authors who show the effects on load behaviour and thus mill performance. Energy balance models were developed to account for the dynamic energies in the mill discharge sump. The models then made it possible to infer the mill discharge density. A sampling campaign was performed and the errors from the sump energy balance were within tolerable limits.Since the initial results were published, it has been decided to further develop the modeling techniques in order to focus on balancing the energies around the entire mill. The critical measurements for the energy balance will be the temperatures of all the streams entering and leaving the mill, including energy losses to the environment. Metso’s OCS© (Optimising Control System) currently controls the 3 SAG mills at Anglogold’s Mponeng Gold Plant (South Africa). The OCS has built-in Kalman filtering tools to effectively handle variances and noise in the models and the mill circuit data respectively. The new models are therefore constructed in the OCS platform, and will be run in parallel with Metso’s current modeling and filtering systems. The work is a collaborative effort between Anglogold, the University of the Witwatersrand and Metso. The benefits of energy modeling, compared to mass modeling, are that energy data are more accurately measurable than mass data. The inferred mill parameters can therefore be improved provided that a competent set of models is produced to process the (accurate) thermal measurements."

Jan 1, 2003

Henry Walker Eltin (HWE) are the mining contractors for Gloucester Coal at Stratford mine, which is in an environmentally sensitive area in the Avon Valley, NSW, Australia. Normal blasting at Stratford is done in a “stand up” or “box cut” mode to suit the truck and shovel operations. Recently an opportunity of doing a throw blast became available when part of a ramp had to be blasted to accommodate changes to the pit design while not damaging the remainder of the ramp. The objective was to maximise throw into the void in order to minimise excavation costs by reducing the amount of overburden to be moved by the excavation fleet. It was necessary that the best result be achieved while staying within the vibration and airblast limits at a neighbouring property and nearby township. Both objectives were achieved through the application of Orica’s knowledge of blast design, modelling and i-konTM electronic detonators.

Jan 1, 2003

By Karl J. C. Harries

"5.1. INTRODUCTIONThis chapter is intended as a general overview of the subject of royalties between private parties – royalties extracted by governments are not dealt with. This same subject is covered in detail in Volume II, which critiques many sample provisions taken from agreements, giving both pros and cons. If you find something that interests you in this chapter, check Volume II for extra information. Detailed cross-referencing to Volume II has not been attempted, however, most subjects mentioned in this Chapter will also appear in Volume II, usually in greater detail. Reference should be made to the Index.A Brief History of Royalties1In the early days of mining in Canada, the tendency was to sell a claim for cash and to move on, using the stake to look for and stake more prospects. As prospectors became more sophisticated and Canada’s North opened up, the market for properties and the number of mining properties available increased dramatically. Speculation and the practice of consolidating several small properties into one large holding entity became common. In “hot” areas, the speculators2 could far outnumber the prospectors, many of the former having little or no prospecting expertise but lots of market and promotional savvy. However, to consolidate a number of small parcels into one large project can be expensive, and many of the parcel owners became interested in keeping a share in the project, rather than giving up everything. Speculators who were trying to consolidate small parcels wanted to minimize cash payments to parcel holders (usually they did not have much cash and preferred it flowing in their direction rather than away from them). Accordingly, non-cash transactions were developed to meet the aspirations of both owners and speculators."

Jan 1, 2003

By A. Rejeb, A. Millard

ABSTRACT: An evaluation of the importance of the thermo-hydro-mechanical couplings (THM) on the performance assessment of a deep underground storage design has been made as part of the international DECOVALEX III project. It is a numerical study that simulates a generic repository configuration in the near field in a granite medium. The thermo-hydro-mechanical evolution of the whole configuration is simulated over a period of 100 years. The model used to represent the unsaturated behaviour of the various porous media makes allowance for moisture transfers through the effect of thermal and water gradients. The paper presents a comparison of the temperature, water pressure and stress fields obtained by TM, TH, HM and THM coupled calculations. The results demonstrate that temperature is hardly affected by the couplings. In contrast the influence of the couplings on the mechanical stresses is considerable. This is attributed to the key role that water has on bentonite swelling or shrinkage effects that are dependent on its saturation level variations. KEY WORDS: Modelling, thermo-hydro-mechanical couplings, temperature, pressure, stress. ZUSAMMENFASSUNG : Im Rahmen des internationalen Projekts DECOVALEX III wurde untersucht, wie groß der Einfluss thermisch-hydraulisch-mechanischer Kopplungen (THM) auf die Leistungsfähigkeit eines Konzeptes zur Lagerung hoch radioaktiver Abfälle zu bewerten ist. Bei dieser numerischen Behandlung wird eine generelle Lagerungskonfiguration in granitartigem Milieu simuliert. Die thermisch-hydraulisch-mechanischen Prozesse werden für eine Dauer von 100 Jahren simuliert. Bei dem Modell, mit dem das Verhalten der verschiedenen, unterschiedlich porösen Milieus in ungesättigtem Zustand dargestellt werden soll, werden die Feuchtigkeitstransporte infolge thermischer und hydraulischer Vorgänge berücksichtigt. Verglichen werden in diesem Artikel verschiedene Temperatur-, Wasserdruck- und Beanspruchungsfelder, die sich aus TM-, TH-, HM- und THM gekoppelten Berechnungen ergaben. Dabei stellte sich heraus, dass die Temperatur nur gering von den Kopplungen berührt wird. Die Einflüsse der Kopplungen auf die Mechanik sind hingegen bedeutend; ausschlaggebend dafür ist der Faktor Wasser, der den Bentonit je nach Sättigungsgrad quellen oder trocknen lässt. SCHLÜSSELWÖRTER: Modellbildung, thermisch-hydraulisch-mechanische Kopplungen, Temperatur, Druck, Beanspruchung. RESUME : Dans le cadre du projet international DECOVALEX III, une évaluation de l’importance des couplages thermo-hydro-mécaniques (THM) sur les performances d’un concept de stockage de déchets fortement radioactifs a été menée. Il s’agit d’une étude numérique simulant une configuration générique de stockage en champ proche dans un milieu granitique. L’évolution thermo-hydro-mécanique de l’ensemble est simulée sur une période de 100 ans. Le modèle utilisé pour représenter le comportement non saturé des différents milieux poreux prend en compte les transferts d’humidité sous l’effet de gradients thermiques et hydriques. L'article présente une comparaison des champs de température, de pression d’eau et de contraintes obtenues par des calculs couplés TM, TH, HM et THM. Les résultats montrent que la température est peu affectée par les couplages. En revanche, l’incidence des couplages sur la mécanique est importante; ce qui est attribué au rôle majeur joué par l’eau à travers les effets de gonflement ou de retrait de la bentonite selon la variation de son degré de saturation. MOTS-CLEFS : modélisation, couplages thermo-hydro-mécanique, température, pression, contrainte.

Jan 1, 2003

By I. E. Teymenson, L. A. Bakhvalov

Irrational usage of mineral commodities leads to depletion of natural resources and various ecological violations in natural environment. Fulfilment of a number of measures and strategic decisions by given problems requires a correct forecast of trends of social-economic systems. For solving the task of long-term forecasting special procedures, considering Kondratyev’s big cycles of world conjuncture, have been embedded into algorithms of unknown parameters identification and recovering of factors of different countries mineral resources production and consumption models. In the paper the classification of long cycles types, existing forecasting algorithms on the basis of Kondratyev’s ‘long waves’ or ‘K-waves’ and the modified algorithm, developed by us, which allows to reduce time and financial expenses and to improve the forecast quality, are presented. Furthermore, the article includes several forecasts of mining branch corrected models factors, received by us, permitting complex prognosis of economic and social development of different scale and control level systems. In the paper workability of proposed forecasting algorithms on the base of ‘K-waves’ and adequacy of created models to researched processes are proved.

Jan 1, 2003

By Takashi Araki

In this work, we have elucidated the two-step oxidative reaction mechanism of 2,4,5-trichlorophenol by adsorbing oxygen atom for oxidative decomposition reaction of 2,4,5-trichlorophenol on oxide catalyst surface using ab initio molecular orbital calculation. In the first oxidation, total energies of reaction products have been shown extremely stabilized at all oxidation positions. This reaction occurs due to charge transfer from benzene ring to adsorbing oxygen atom. As a result, ? bonding of benzene ring are weakened. However, the benzene ring of 2,4,5-trichlorophenol does not perform cleavage reaction. In the second oxidation, the benzene ring of 2,4,5-trichlorophenol can perform cleavage reaction, since the second oxidation obtains larger stabilized energies than the first oxidation.

Jan 1, 2003