Knowledge-based Design Approach Research Articles

(Invited) Sustainable Nitrate Production by Photocatalytic Oxidation of Air

Nitrates are essential compounds for the chemical industry and in particular fertilizer production and are therefore critical for our global food production. They are nowadays almost exclusively produced in centralized plants by burning ammonia, which presents a major energetic detour in which the majority of ammonia’s high energy content is lost as heat. It would be much more efficient to synthesize nitrates directly from the elements (i.e., air) instead.It has been shown already that air can be oxidized using heterogenous photocatalysis in aqueous suspensions to yield nitrate. However, the low nitrogen solubility and the fact that nitrate will also be available as electron scavenger (back-reaction) limit the overall efficiency and performance. We have recently demonstrated that this reaction is also possible in the gas phase.[1] Air can be directly oxidized over illuminated TiO2 surfaces to nitrogen oxides, predominantly NO2, which can then subsequently be adsorbed into water to form nitric acid.[1] This approach circumvents the limitations of the aqueous phase as nitrogen and water content can be more freely controlled and nitrates are only formed on the subsequent step, suppressing the back-reaction.Overall, this presents and interesting new synthesis approach to nitrates in a decentralized manner, which could then be the basis for sustainable (solar) fertilizers which are produced directly in the areas in which they are needed.[2] This circumvents the energetic retour via ammonia and also saves on storage and transportation costs and emissions.In this talk we will present results of our first studies on this reaction, in particular which reaction parameters (such as humidity and light intensity) are critical for the reaction and what influence they have. This reveals first insights into possible reaction mechanisms which will then be discussed. Based on our screening experiments, we will also show which catalyst materials and potential co-catalysts are suited and discuss why that may be the case, further elaborating about the reaction mechanism and potential active sites. This information is then used to predict ideal catalyst materials in a knowledge-based catalyst design approach.

Design, synthesis and stepwise optimization of nitrile-based inhibitors of cathepsins B and L

Human cathepsin B (CatB) is an important biological target in cancer therapy. In this work, we performed a knowledge-based design approach and the synthesis of a new set of 19 peptide-like nitrile-based cathepsin inhibitors. Reported compounds were assayed against a panel of human cysteine proteases: CatB, CatL, CatK, and CatS. Three compounds (7h, 7i, and 7j) displayed nanomolar inhibition of CatB and selectivity over CatK and CatL. The selectivity was achieved by using the combination of a para biphenyl ring at P3, halogenated phenylalanine in P2 and Thr-O-Bz group at P1. Likewise, compounds 7i and 7j showed selective CatB inhibition among the panel of enzymes studied. We have also described a successful example of bioisosteric replacement of the amide bond for a sulfonamide one [7e → 6b], where we observed an increase in affinity and selectivity for CatB while lowering the compound lipophilicity (ilogP). Our knowledge-based design approach and the respective structure–activity relationships provide insights into the specific ligand-target interactions for therapeutically relevant cathepsins.

Knowledge-based service oriented architecture for automotive product development: South East Asia scenario

This paper presents an application of knowledge-based service oriented architecture (SOA) systems for complex engineering design problems. A knowledge-based design approach integrates all aspects of product design, manufacturing tools and a powerful decision-making for reducing the time between product conception and final production. Knowledge-based SOA is able to provide a substantial impact to the product development cycle especially for automotive part manufacturers who their product cycles are quite short. The approach is applied for a number of automotive part manufacturers. The results show an improvement on product cycle time and expert skill management. The specification of the products are improved and obtained at a competitive cost. This will be a great value added to the manufacturers to sustain in their business.

Knowledge-based service oriented architecture for automotive product development: South East Asia scenario

This paper presents an application of knowledge-based service oriented architecture (SOA) systems for complex engineering design problems. A knowledge-based design approach integrates all aspects of product design, manufacturing tools and a powerful decision-making for reducing the time between product conception and final production. Knowledge-based SOA is able to provide a substantial impact to the product development cycle especially for automotive part manufacturers who their product cycles are quite short. The approach is applied for a number of automotive part manufacturers. The results show an improvement on product cycle time and expert skill management. The specification of the products are improved and obtained at a competitive cost. This will be a great value added to the manufacturers to sustain in their business.

Functional adaptation of crustacean exoskeletal elements through structural and compositional diversity: a combined experimental and theoretical study

The crustacean cuticle is a composite material that covers the whole animal and forms the continuous exoskeleton. Nano-fibers composed of chitin and protein molecules form most of the organic matrix of the cuticle that, at the macroscale, is organized in up to eight hierarchical levels. At least two of them, the exo- and endocuticle, contain a mineral phase of mainly Mg-calcite, amorphous calcium carbonate and phosphate. The high number of hierarchical levels and the compositional diversity provide a high degree of freedom for varying the physical, in particular mechanical, properties of the material. This makes the cuticle a versatile material ideally suited to form a variety of skeletal elements that are adapted to different functions and the eco-physiological strains of individual species. This review presents our recent analytical, experimental and theoretical studies on the cuticle, summarising at which hierarchical levels structure and composition are modified to achieve the required physical properties. We describe our multi-scale hierarchical modeling approach based on the results from these studies, aiming at systematically predicting the structure-composition-property relations of cuticle composites from the molecular level to the macro-scale. This modeling approach provides a tool to facilitate the development of optimized biomimetic materials within a knowledge-based design approach.

Strategy for Achieving the Millennium Development Goals 7-10 through Knowledge-based Sustainable Design Approach

The International agreements of MDGs (Millennium Development Goals) have been responded positively by the Indonesian government as outlined in the Strategic Plan of the Ministry of Health 2010-2014 that contains eight priority focus of development and road map STBM (Community Based Total Sanitation) acceleration program 2013-2015. One of the most prominent priority focus is environmental sanitation program and a target for increasing the percentage of people who stop BABS (Open Defecation) of 71 percent in 2010 to 100 percent in 2014, that number is above the achievement of MDGs 7-10 is to decrease halve the proportion of people who do not have access to drinking water and basic sanitation that is viable continuously in 2015. The Concept of strategic formulation applied by the government to achieve these targets, including through changes in behavior, the creation of sanitation needs and improve the supply market to meet the sanitation needs by involving the communities, the government and sanitation entrepreneurs facilitated and advocated by the Non-Government Organization (WSP-Water and Sanitation Program, and APPSANI-Asosiasi Pengelola dan Pemberdayaan Sanitasi Indonesia). This research studied the role of knowledge sharing between actors who perform collaborative functions and contribute to the triple helix (demand, supply, and enabling) in relation to the achievement of the MDGs 7-10. This study resulted the proposed model of sustainable design which is useful as a strategic framework for achieving MDG targets 7-10.

COMPUTER-AIDED DESIGN OF ORGANOPHOSPHORUS INHIBITORS OF UREASE

Based on the structure of the most potential inhibitor diamidophosphate, various novel groups of inhibitors were developed by knowledge-based design approach with covalent carbon-phosphorus or carbon-phosphorus-carbon bond to improve hydrolytic stability to inhibit the microbial ureases. Designed compounds were evaluated with 10 (LigScore1, LigScore2, PLP1, PLP2, JAIN, PMF, PMF04, LUDI_1, LUDI_2 and LUDI_3) different scoring functions implemented in Discovery Studio and conformation analysis by AutoDock package.

Selectivity Enhancement Arising from Interactions at the PI3K Unique Pocket

Unique character: Compound 1 was modified through a knowledge-based design approach to obtain excellent selectivity toward phosphatidylinositol 3-kinase (PI3K). This is a useful strategy for enhancing selectivity for PI3K, given access of the inhibitors to a binding pocket unique to this particular kinase.

A knowledge-based approach for the task implementation in mechanical product design

Although advances have been made to integrate the CAD system with design knowledge, there are still some barriers to apply the knowledge-based design approach to wide practice. A task implementation method is proposed for the mechanical product design process. The design task implementation model is constructed based on its organized-mode and modularity. Declarative knowledge primitives make up of the kernel composition of design task. It makes the design task more controllable and automatable. Solution of the knowledge primitives is directly used to drive the mechanical product. The proposed module has been developed for Intesolid2.0 system, a mechanical CAD system, and it has been evaluated with a design example of a two-stage gearbox.

Knowledge Interaction With Genetic Programming in Mechatronic Systems Design Using Bond Graphs

This paper describes a unified network synthesis approach for the conceptual stage of mechatronic systems design using bond graphs. It facilitates knowledge interaction with evolutionary computation significantly by encoding the structure of a bond graph in a genetic programming tree representation. On the one hand, since bond graphs provide a succinct set of basic design primitives for mechatronic systems modeling, it is possible to extract useful modular design knowledge discovered during the evolutionary process for design creativity and reusability. On the other hand, design knowledge gained from experience can be incorporated into the evolutionary process to improve the topologically open-ended search capability of genetic programming for enhanced search efficiency and design feasibility. This integrated knowledge-based design approach is demonstrated in a quarter-car suspension control system synthesis and a MEMS bandpass filter design application.

Theoretical analysis of adsorption thermodynamics for charged peptide residues on SAM surfaces of varying functionality

Cellular response to an implant is largely controlled by protein adsorption because cells directly interact with the adsorbed protein rather than the implant surface. Protein adsorption will occur when the change in Gibbs free energy (Delta G) of the system decreases during the adsorption process. Electrostatic interactions between charged peptide residues presented by a protein's surface and surface functional groups greatly contribute to the Delta G of protein adsorption. In this study, semiempirical molecular orbital calculations were used to theoretically determine the adsorption enthalpy between charged peptide residues [aspartic acid (-1), glutamic acid (-1), and arginine (+1)] and functionalized SAM surfaces [methyl, hydroxyl, amine (+1), and carboxylic acid (-1)]. Additional enthalpic and entropic contributions attributed to water restructuring effects were then approximated based on literature values for functional group solvation and considered along with the calculated enthalpy values to estimate the change in Delta G for each residue/surface system as a function of surface separation distance. The results predict long-range attraction and repulsion to the opposite and same-charge residue/surface systems, respectively, followed by strong short-range repulsion caused by functional group dehydration. Short-range repulsion alone was predicted for the charged residues on the methyl and hydroxyl surfaces. These results provide a theoretical quantitative description of fundamental mechanisms governing protein adsorption behavior and provide a basis for the development of a knowledge-based surface design approach to control biological response.

A representational scheme for design code information in an expert systems approach to building design

The search for new approaches to building design through the use of expert systems invariably stumbles on the need to adopt appropriate representational schemes for the design criteria. Our particular interest lies in the criteria often found embedded in codes of practice, against which the success of a design can be measured. These criteria place a complex set of requirements on the design and the way in which the design process proceeds. In particular, we will use that part of the Building Code of Australia (BCA) concerned with access and egress and more specifically Part D1, the provision for escape as an example. Our concern is the development of a knowledge representation scheme which is close to the actual code document but still permits formal analysis and inference strategies to be developed, and also provides a formal link to the geometric elements of the building specification. This offers the potential of developing an integrated knowledge-based computer-aided architectural design (KBCAAD) approach. The system in which these schemes are being implemented is PC-based and will attempt a complete integration of geometric design with the formal specification of a code of practice. The focus of this paper is to outline the knowledge representation scheme which provides the necessary foundations for this work. This paper will provide a description of the knowledge representation methods with some preliminary examples of its application to the Provision for Escape requirements from the Building Code of Australia.

A knowledge-based approach to the design of integrated renewable energy systems

Integrated renewable systems utilize two or more renewable energy resources and end-use technologies to supply a variety of energy needs, often in a stand-alone mode. A knowledge-based design approach that minimizes the total capital cost at a preselected reliability level is presented. The reliability level is quantified by the loss of power supply probability. The procedure includes some resource-need matching based on economics, the quality of energy needed, and the characteristics of the resource. A detailed example is presented and discussed to illustrate the usefulness of the design approach.< <ETX xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">&gt;</ETX>

A knowledge‐based design approach for injection molding of plastic balls

AbstractMany firms have begun to recognize the promise and potential offered by knowledge‐based systems (KBSs) to their design and manufacturing processes. KBSs incorporate the problem solving heuristics of human experts to solve difficult problems in various problem domains. A knowledge‐based approach is proposed here for the computer‐aided design of injection molded parts. The proposed KBS contains acquired knowledge of mold design alternatives and the assessment criteria for these designs. It employs this knowledge and user‐entered problem characteristics to assist in the selection of a mold design for specific requirements. The rule‐based KBS was developed using the 1st Class KBS development shell. In addition, the associated computer‐aided design system is described in some detail, along with areas for future research.

A knowledge-based en route monitor for air traffic control

The en route monitor system (ERMS), which is a software system designed to assist human controllers, was developed as a tool for the control center. A domain-specific knowledge-based design approach was used. The system is implemented in Turbo Prolog. The problem and solution techniques are discussed in detail, and examples and simulations are demonstrated to show the potential application of the ERMS in air traffic control.< <ETX xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">&gt;</ETX>