Application of Artificial Intelligence Methods to Computer Design of Inorganic Compounds

In this paper the main problems for computer design of materials, which would have predefined properties, with the use of artificial intelligence methods are presented. The DB on inorganic compound properties and the system of DBs on materials for electronics with completely assessed information: phase diagram DB of material systems with semiconducting phases and DB on acousto-optical, electro-optical, and nonlinear optical properties are considered. These DBs are a source of information for data analysis. Using the DBs and artificial intelligence methods we have predicted thousands of new compounds in ternary, quaternary and more complicated chemical systems and estimated some of their properties (crystal structure type, melting point, homogeneity region etc.). The comparison of our predictions with experimental data, obtained later, showed that the average reliability of predicted inorganic compounds exceeds 80%. The perspectives of computational material design with the use of artificial intelligence methods are considered.

Design of New Materials for Passive Vibration Control

The objective of this contribution is to extend the models of cellular/composite material design to nonlinear material behaviour and apply them for design of materials for passive vibration control. As a first step a computational tool allowing determination of optimised one-dimensional isolator behaviour was developed. This model can serve as a representation for idealised macroscopic behaviour. Optimal isolator behaviour to a given set of loads is obtained by generic probabilistic metaalgorithm, simulated annealing. Cost functional involves minimization of maximum response amplitude in a set of predefined time intervals and maximization of total energy absorbed in the first loop. Dependence of the global optimum on several combinations of leading parameters of the simulated annealing procedure, like neighbourhood definition and annealing schedule, is also studied and analyzed. Obtained results facilitate the design of elastomeric cellular materials with improved behaviour in terms of dynamic stiffness for passive vibration control.

Design of the arithmetic units of Illiac III : use of redundancy and higher radix methods /

Mode of access: Internet.

Analysis of stroke patients' and carers' reading ability and the content and design of written materials: Recommendations for improving written stroke information

Objective: This study (a) evaluated the reading ability of patients following stroke and their carers and the reading level and content and design characteristics of the written information provided to them, (b) explored the influence of sociodemographic and clinical characteristics on patients' reading ability, and (c) described an education package that provides well-designed information tailored to patients' and carers' informational needs. Methods: Fifty-seven patients and 12 carers were interviewed about their informational needs in an acute stroke unit. Their reading ability was assessed using the Rapid Estimate of Adult Literacy in Medicine (REALM). The written information provided to them in the acute stroke unit was analysed using the SMOG readability formula and the Suitability Assessment of Materials (SAM). Results: Thirteen (22.8%) patients and 5 (41.7%) carers had received written stroke information. The mean reading level of materials analysed was 11th grade while patients read at a mean of 7-8th grade. Most materials (89%) scored as only adequate in content and design. Patients with combined aphasia read significantly lower (4-6th grade) than other patients (p = 0.001). Conclusion: Only a small proportion of patients and carers received written materials about stroke and the readability level and content and design characteristics of most materials required improvement. Practice implications: When developing and distributing written materials about stroke, health professionals should consider the reading ability and informational needs of the recipients, and the reading level and content and design characteristics of the written materials. A computer system can be used to generate written materials tailored to the informational needs and literacy skills of patients and carers. (c) 2005 Elsevier Ireland Ltd. All rights reserved.

Computer simulation of form-roll design

Changes in modern structural design have created a demand for products which are light but possess high strength. The objective is a reduction in fuel consumption and weight of materials to satisfy both economic and environmental criteria. Cold roll forming has the potential to fulfil this requirement. The bending process is controlled by the shape of the profile machined on the periphery of the rolls. A CNC lathe can machine complicated profiles to a high standard of precision, but the expertise of a numerical control programmer is required. A computer program was developed during this project, using the expert system concept, to calculate tool paths and consequently to expedite the procurement of the machine control tapes whilst removing the need for a skilled programmer. Codifying the expertise of a human and the encapsulation of knowledge within a computer memory, destroys the dependency on highly trained people whose services can be costly, inconsistent and unreliable. A successful cold roll forming operation, where the product is geometrically correct and free from visual defects, is not easy to attain. The geometry of the sheet after travelling through the rolling mill depends on the residual strains generated by the elastic-plastic deformation. Accurate evaluation of the residual strains can provide the basis for predicting the geometry of the section. A study of geometric and material non-linearity, yield criteria, material hardening and stress-strain relationships was undertaken in this research project. The finite element method was chosen to provide a mathematical model of the bending process and, to ensure an efficient manipulation of the large stiffness matrices, the frontal solution was applied. A series of experimental investigations provided data to compare with corresponding values obtained from the theoretical modelling. A computer simulation, capable of predicting that a design will be satisfactory prior to the manufacture of the rolls, would allow effort to be concentrated into devising an optimum design where costs are minimised.

A rationale for the optimisation by computer methods of the efficient use of metals and materials

The aim of the research project was to gain d complete and accurate accounting of the needs and deficiencies of materials selection and design data, with particular attention given to the feasibility of a computerised materials selection system that would include application analysis, property data and screening techniques. The project also investigates and integrates the three major aspects of materials resources, materials selection and materials recycling. Consideration of the materials resource base suggests that, though our discovery potential has increased, geologic availability is the ultimate determinant and several metals may well become scarce at the same time, thus compounding the problem of substitution. With around 2- to 20- million units of engineering materials data, the use of a computer is the only logical answer for scientific selection of materials. The system developed at Aston is used for data storage, mathematical computation and output. The system enables programs to be run in batch and interactive (on-line) mode. The program with modification can also handle such variables as quantity of mineral resources, energy cost of materials and depletion and utilisation rates of strateqic materials. The work also carries out an in-depth study of copper recycling in the U.K. and concludes that, somewhere in the region of 2 million tonnes of copper is missing from the recycling cycle. It also sets out guidelines on product design and conservation policies from the recyclability point of view.

Analysis of the effects of conical indentation variables on the indentation response of elastic-plastic materials through factorial design of experiment

In this work, the effects of conical indentation variables on the load-depth indentation curves were analyzed using finite element modeling and dimensional analysis. A factorial design 2(6) was used with the aim of quantifying the effects of the mechanical properties of the indented material and of the indenter geometry. Analysis was based on the input variables Y/E, R/h(max), n, theta, E, and h(max). The dimensional variables E and h(max) were used such that each value of dimensionless Y/E was obtained with two different values of E and each value of dimensionless R/h(max) was obtained with two different h(max) values. A set of dimensionless functions was defined to analyze the effect of the input variables: Pi(1) = P(1)/Eh(2), Pi(2) = h(c)/h, Pi(3) = H/Y, Pi(4) = S/Eh(max), Pi(6) = h(max)/h(f) and Pi(7) = W(P)/W(T). These six functions were found to depend only on the dimensionless variables studied (Y/E, R/h(max), n, theta). Another dimension less function, Pi(5) = beta, was not well defined for most of the dimensionless variables and the only variable that provided a significant effect on beta was theta. However, beta showed a strong dependence on the fraction of the data selected to fit the unloading curve, which means that beta is especially Susceptible to the error in the Calculation of the initial unloading slope.

Optimal design of periodic functionally graded composites with prescribed properties

The computational design of a composite where the properties of its constituents change gradually within a unit cell can be successfully achieved by means of a material design method that combines topology optimization with homogenization. This is an iterative numerical method, which leads to changes in the composite material unit cell until desired properties (or performance) are obtained. Such method has been applied to several types of materials in the last few years. In this work, the objective is to extend the material design method to obtain functionally graded material architectures, i.e. materials that are graded at the local level (e.g. microstructural level). Consistent with this goal, a continuum distribution of the design variable inside the finite element domain is considered to represent a fully continuous material variation during the design process. Thus the topology optimization naturally leads to a smoothly graded material system. To illustrate the theoretical and numerical approaches, numerical examples are provided. The homogenization method is verified by considering one-dimensional material gradation profiles for which analytical solutions for the effective elastic properties are available. The verification of the homogenization method is extended to two dimensions considering a trigonometric material gradation, and a material variation with discontinuous derivatives. These are also used as benchmark examples to verify the optimization method for functionally graded material cell design. Finally the influence of material gradation on extreme materials is investigated, which includes materials with near-zero shear modulus, and materials with negative Poisson`s ratio.

Computer-aided Drug Design of Novel PLA(2) Inhibitor Candidates for Treatment of Snakebite

Phospholipases A(2) (PLA(2)) are enzymes commonly found in snake venoms from Viperidae and Elaphidae families, which are major components thereof. Many plants are used in traditional medicine its active agents against various effects induced by snakebite. This article presents the PLA(2) BthTX-I structure prediction based on homology modeling. In addition, we have performed virtual screening in a large database yielding a set of potential bioactive inhibitors. A flexible docking program was used to investigate the interactions between the receptor and the new ligands. We have performed molecular interaction fields (MIFs) calculations with the phospholipase model. Results confirm the important role of Lys49 for binding ligands and suggest three additional residues as well. We have proposed a theoretically nontoxic, drug-like, and potential novel BthTX-I inhibitor. These calculations have been used to guide the design of novel phospholipase inhibitors as potential lead compounds that may be optimized for future treatment of snakebite victims as well as other human diseases in which PLA(2) enzymes are involved.

Design of experiments applied to the mix design process of polymer mortar materials modified with GFRP recyclates

In this work, the effect of incorporation of recycled glass fibre reinforced plastics (GFRP) waste materials, obtained by means of shredding and milling processes, on mechanical behavior of polyester polymer mortar (PM) materials was assessed. For this purpose, different contents of GFRP recyclates (between 4% up to 12% in mass), were incorporated into polyester PM materials as sand aggregates and filler replacements. The effect of silane coupling agent addition to resin binder was also evaluated. Applied waste material was proceeding from the shredding of the leftovers resultant from the cutting and assembly processes of GFRP pultrusion profiles. Currently, these leftovers, jointly with unfinished products and scrap resulting from pultrusion manufacturing process, are landfilled, with supplementary added costs. Thus, besides the evident environmental benefits, a viable and feasible solution for these wastes would also conduct to significant economic advantages. Design of experiments and data treatment were accomplish by means of full factorial design approach and analysis of variance ANOVA. Experimental results were promising toward the recyclability of GFRP waste materials as aggregates and reinforcement for PM materials, with significant improvements on mechanical properties with regard to non-modified formulations.

Design of New Materials for Passive Vibration Control

The aim of this contribution is to extend the techniques of composite materials design to non-linear material behaviour and apply it for design of new materials for passive vibration control. As a first step a computational tool allowing determination of macroscopic optimized one-dimensional isolator behaviour was developed. Voigt, Maxwell, standard and more complex material models can be implemented. Objective function considers minimization of the initial reaction and/or displacement peak as well as minimization of the steady-state amplitude of reaction and/or displacement. The complex stiffness approach is used to formulate the governing equations in an efficient way. Material stiffness parameters are assumed as non-linear functions of the displacement. The numerical solution is performed in the complex space. The steady-state solution in the complex space is obtained by an iterative process based on the shooting method which imposes the conditions of periodicity with respect to the known value of the period. Extension of the shooting method to the complex space is presented and verified. Non-linear behaviour of material parameters is then optimized by generic probabilistic meta-algorithm, simulated annealing. Dependence of the global optimum on several combinations of leading parameters of the simulated annealing procedure, like neighbourhood definition and annealing schedule, is also studied and analyzed. Procedure is programmed in MATLAB environment.

Aproximación al diseño de sistemas de bio-reactores para la delignificación de materiales lignocelulósicos y para la decontaminación de suelos y efluentes. Approximation to the design of bio-reactors systems for the delignificación of lignocellulosic materials and for the decontamination of soil and effluents

Los materiales lignocelulósicos residuales de las actividades agroindustriales pueden ser aprovechados como fuente de lignina, hemicelulosa y celulosa. El tratamiento químico del material lignocelulósico se debe enfrentar al hecho de que dicho material es bastante recalcitrante a tal ataque, fundamentalmente debido a la presencia del polímero lignina. Esto se puede lograr también utilizando hongos de la podredumbre blanca de la madera. Estos producen enzimas lignolíticas extracelulares fundamentalmente Lacasa, que oxida la lignina a CO2. Tambien oxida un amplio rango de sustratos ( fenoles, polifenoles, anilinas, aril-diaminas, fenoles metoxi-sustituídos, y otros), lo cual es una buena razón de su atracción para aplicaciones biotecnológicas. La enzima tiene potencial aplicación en procesos tales como en la delignificación de materiales lignocelulósicos y en el bioblanqueado de pulpas para papel, en el tratamiento de aguas residuales de plantas industriales, en la modificación de fibras y decoloración en industrias textiles y de colorantes, en el mejoramiento de alimentos para animales, en la detoxificación de polutantes y en bioremediación de suelos contaminados. También se la ha utilizado en Q.Orgánica para la oxidación de grupos funcionales, en la formación de enlaces carbono- nitrógeno y en la síntesis de productos naturales complejos. HIPOTESIS: Los hongos de podredumbre blanca, y en condiciones óptimas de cultivo producen distintos tipos de enzimas oxidasas, siendo las lacasas las más adecuadas para explorarlas como catalizadores en los siguientes procesos:  Delignificación de residuos de la industria forestal con el fin de aprovechar tales desechos en la alimentación animal.  Decontaminación/remediación de suelos y/o efluentes industriales. Se realizarán los estudios para el diseño de bio-reactores que permitan responder a las dos cuestiones planteadas en la hipótesis. Para el proceso de delignificación de material lignocelulósico se proponen dos estrategias: 1- tratar el material con el micelio del hongo adecuando la provisión de nutrientes para un desarrollo sostenido y favorecer la liberación de la enzima. 2- Utilizar la enzima lacasa parcialmente purificada acoplada a un sistema mediador para oxidar los compuestos polifenólicos. Para el proceso de decontaminación/remediación de suelos y/o efluentes industriales se trabajará también en dos frentes: 3) por un lado, se ha descripto que existe una correlación positiva entre la actividad de algunas enzimas presentes en el suelo y la fertilidad. En este sentido se conoce que un sistema enzimático, tentativamente identificado como una lacasa de origen microbiano es responsable de la transformación de compuestos orgánicos en el suelo. La enzima protege al suelo de la acumulación de compuestos orgánicos peligrosos catalizando reacciones que involucran degradación, polimerización e incorporación a complejos del ácido húmico. Se utilizarán suelos incorporados con distintos polutantes(por ej. policlorofenoles ó cloroanilinas.) 4) Se trabajará con efluentes industriales contaminantes (alpechínes y/o el efluente líquido del proceso de desamargado de las aceitunas). The lignocellulosic raw materials of the agroindustrial activities can be taken advantage as source of lignin, hemicellulose and cellulose. The chemical treatment of this material is not easy because the above mentioned material is recalcitrant enough to such an assault, due to the presence of the lignin. This can be achieved also using the white-rot fungi of the wood. It produces extracellular ligninolitic enzymes, fundamentally Laccase, which oxidizes the lignin to CO2. The enzyme has application in such processes as in the delignification of lignocellulosic materials and in the biobleaching of fibers for paper industry, in the treatment of waste water of industrial plants, in the discoloration in textile industries, in the improvement of food for ruminants, in the detoxification of polutants and in bioremediation of contaminated soils. HYPOTHESIS: The white-rot fungi produce different types of enzymes, being the laccases the most adapted to explore them as catalysts in the following processes:  Delignification of residues of the forest industry in order to take advantage of such waste in the animal feed.  Decontamination of soils and / or waste waters. The studies will be conducted for the design of bio reactors that allow to answer to both questions raised in the hypothesis. For the delignification process of lignocellulosic material they propose two strategies: 1- to treat the material with the fungi 2-to use the partially purified enzyme to oxidize the polyphenolic compounds. For the soil and/or waste water decontamination process, we have: 3- Is know that the enzyme protects to the soil of the accumulation of organic dangerous compounds catalyzing reactions that involve degradation, polymerization and incorporation to complexes of the humic acid. There will be use soils incorporated into different pollutants. 4- We will work with waste waters (alpechins or the green olive debittering effluents.

Design of an Embedded Computer Board for Networking Applications

Tämä diplomityö tehtiin Convergens Oy:lle. Convergens on elektroniikan suunnittelutoimisto, joka on erikoistunut sulautettuihin järjestelmiin sekä tietoliikennetekniikkaan. Diplomityön tavoitteena oli suunnitella tietokonekortti tietoliikennesovelluksia varten asiakkaalle, jolta vaatimusmäärittelyt tulivat. Työ on rajattu koskemaan laitteen prototyypin suunnittelua. Työssä suunnitellaan pääasiassa WLAN-tukiaseman tietokone. Tukiasema onasennettavissa toimistoihin, varastoihin, kauppoihin sekä myös liikkuvaan ajoneuvoon. Suunnittelussa on otettu nämä asiat huomioon, ja laitteen akun pystyy lataamaan muun muassa auton akulla. Langattomat tekniikat ovat voimakkaasti yleistymässä, ja tämän työn tukiasema tarjoaakin varteenotettavan vaihtoehdon lukuisilla ominaisuuksillaan. Mukana on mm. GPS, Bluetooth sekä Ethernet-valmius. Langattomien tekniikoiden lisäksi myös sulautetut järjestelmät ovat voimakkaasti yleistymässä, ja nykyään mikroprosessoreita löytääkin lähesmistä vain. Tässä projektissa käytetty prosessori on nopeutensa puolesta kilpailukykyinen, ja siitä löytyy useita eri rajapintoja. Jatkossa tietokonekortille on myös tulossa WiMAX-tuki, joka lisää tukiaseman tulevaisuuden arvoa asiakkaalle. Projektiin valittu Freescalen MPC8321E-prosessori on PowerPC-arkkitehtuuriin perustuva ja juuri markkinoille ilmestynyt. Tämä toi mukanaan lisähaasteen, sillä kyseisestä prosessorista ei ollut vielä kaikkea tietoa saatavilla. Mekaniikka toi omat haasteensa mukanaan, sillä se rajoitti piirilevyn koonniin, että ylimääräistä piirilevytilaa ei juurikaan jäänyt. Tämän takia esimerkiksi DDR-muistit olivat haastavia reitittää, sillä muistivetojen on oltava melko samanpituisia keskenään. Käyttöjärjestelmänä projektissa käytetään Linuxia. Suunnittelu alkoi keväällä 2007 ja toimiva prototyyppi oli valmis alkusyksystä. Prototyypin testaus osoitti, että tietokonekortti kykenee täyttämään kaikki asiakkaan vaatimukset. Prototyypin testauksessa löytyneet viat ja optimoinnit on tarkoitus korjata tuotantomalliin, joten se antaa hyvän pohjan jatkosuunnittelua varten.

Computer-aided design of a novel ligand for retinoic acid receptor in cancer chemotherapy

The isotypes of RAR and RXR are retinoic acid and retinoid X acid receptors, respectively, whose ligand-binding domain contains the ligand-dependent activation function, with distinct pharmacological targets for retinoids, involved in the treatment of various cancers and skin diseases. Due to the major challenge which cancer treatment and cure still imposes after many decades to the international scientific community, there is actually considerable interest in new ligands with increased bioactivity. We have focused on the retinoid acid receptor, which is considered an interesting target for drug design. In this work, we carried out density functional geometry optimizations, and different docking procedures. We performed screening in a large database (hundreds of thousands of molecules which we optimized at the AM1 level) yielding a set of potential bioactive ligands. A new ligand was selected and optimized at the B3LYP/6-31G* level. A flexible docking program was used to investigate the interactions between the receptor and the new ligand. The result of this work is compared with several crystallographic ligands of RAR. Our theoretically more bioactive new-ligand indicates stronger and more hydrogen bonds as well as hydrophobic interactions with the receptor. (c) 2005 Wiley Periodicals, Inc.

Design of a labVIEW system applied to predictive maintenance

The implementation of vibration analysis techniques based on virtual instrumentation has spread increasingly in the academic and industrial branch, since the use of any software for this type of analysis brings good results at low cost. Among the existing software for programming and creation of virtual instruments, the LabVIEW was chosen for this project. This software has good interface with the method of graphical programming. In this project, it was developed a system of rotating machine condition monitoring. This monitoring system is applied in a test stand, simulating large scale applications, such as in hydroelectric, nuclear and oil exploration companies. It was initially used a test stand, where an instrumentation for data acquisition was inserted, composed of accelerometers and inductive proximity sensors. The data collection system was structured on the basis of an NI 6008 A/D converter of National Instruments. An electronic circuit command was developed through the A/D converter for a remote firing of the test stand. The equipment monitoring is performed through the data collected from the sensors. The vibration signals collected by accelerometers are processed in the time domain and frequency. Also, proximity probes were used for the axis orbit evaluation and an inductive sensor for the rotation and trigger measurement. © (2013) Trans Tech Publications, Switzerland.