918 resultados para Computational Chemistry, Modeling


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The results of a recent study have shown that there is a severe shortage of donor hearts to meet the demand of patients suffering from acute heart failures, and patients who received a left ventricular assist device (LVAD) have extended lives. However, some of them develop right heart failure syndrome, and these patients required a right ventricular assist device (RVAD). Hence, current research focus is in the development of a bi-ventricular assist device (Bi-VAD). Computational Fluid Dynamics (CFD) is useful for estimating blood damage for design of a Bi-VAD centrifugal heart pump to meet the demand of the left and right ventricles of a normal hearts with a flow rate of 5 lit/min and the supply pressure of 100 mmHg for the left ventricle and 20 mmHg for the right ventricle. Numerical studies have been conducted to predict pressure, flow rate, the velocity profiles, and streamlines in a continuous flow Bi-VAD using. Based on the predictions of numerical simulations, only few flow regions in the Bi-VAD exhibited signs of velocity profiles and stagnation points, thereby signifying potentially low levels of thrombogenesis.

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This chapter traces the development of the global digital storytelling movement from its origins in California to its adoption by the BBC in the UK and its subsequent dispersal around the world. It identifies the foundational practices, uneven development and diffusion, and emergent practices internationally.

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This paper aims to develop the methodology and strategy for concurrent finite element modeling of civil infrastructures at the different scale levels for the purposes of analyses of structural deteriorating. The modeling strategy and method were investigated to develop the concurrent multi-scale model of structural behavior (CMSM-of-SB) in which the global structural behavior and nonlinear damage features of local details in a large complicated structure could be concurrently analyzed in order to meet the needs of structural-state evaluation as well as structural deteriorating. In the proposed method, the “large-scale” modeling is adopted for the global structure with linear responses between stress and strain and the “small-scale” modeling is available for nonlinear damage analyses of the local welded details. A longitudinal truss in steel bridge decks was selected as a case to study how a CMSM-of-SB was developed. The reduced-scale specimen of the longitudinal truss was studied in the laboratory to measure its dynamic and static behavior in global truss and local welded details, while the multi-scale models using constraint equations and substructuring were developed for numerical simulation. The comparison of dynamic and static response between the calculated results by different models indicated that the proposed multi-scale model was found to be the most efficient and accurate. The verification of the model with results from the tested truss under the specific loading showed that, responses at the material scale in the vicinity of local details as well as structural global behaviors could be obtained and fit well with the measured results. The proposed concurrent multi-scale modeling strategy and implementation procedures were applied to Runyang cable-stayed bridge (RYCB) and the CMSM-of-SB of the bridge deck system was accordingly constructed as a practical application.

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This paper is a continuation of the paper titled “Concurrent multi-scale modeling of civil infrastructure for analyses on structural deteriorating—Part I: Modeling methodology and strategy” with the emphasis on model updating and verification for the developed concurrent multi-scale model. The sensitivity-based parameter updating method was applied and some important issues such as selection of reference data and model parameters, and model updating procedures on the multi-scale model were investigated based on the sensitivity analysis of the selected model parameters. The experimental modal data as well as static response in terms of component nominal stresses and hot-spot stresses at the concerned locations were used for dynamic response- and static response-oriented model updating, respectively. The updated multi-scale model was further verified to act as the baseline model which is assumed to be finite-element model closest to the real situation of the structure available for the subsequent arbitrary numerical simulation. The comparison of dynamic and static responses between the calculated results by the final model and measured data indicated the updating and verification methods applied in this paper are reliable and accurate for the multi-scale model of frame-like structure. The general procedures of multi-scale model updating and verification were finally proposed for nonlinear physical-based modeling of large civil infrastructure, and it was applied to the model verification of a long-span bridge as an actual engineering practice of the proposed procedures.

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Some new types of mathematical model among four key techno - economic indexes of highway rapid passenger through transportation were established based on the principles of transportation economics. According to the research on the feasible solutions to the associated parameters which were then compared to the actual value, found some limitation in the existing transport organization method. In order to conquer that, two new types of transport organization method, namely CD (Collecting and Distributing) Method and Relay Method were brought forward. What’s more, a further research was down to estimate their characteristics, such as feasibilities, operation flows, applicability fields, etc. This analysis proves the two methods can offset the shortage of rapid passenger through transportation. To ensure highway rapid passenger transport develop harmoniously, a three-stage development targets was suggested to fuse different organization methods.

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This chapter discusses reference modelling languages for business systems analysis and design. In particular, it reports on reference models in the context of the design-for/by-reuse paradigm, explains how traditional modelling techniques fail to provide adequate conceptual expressiveness to allow for easy model reuse by configuration or adaptation and elaborates on the need for reference modelling languages to be configurable. We discuss requirements for and the development of reference modelling languages that reflect the need for configurability. Exemplarily, we report on the development, definition and configuration of configurable event-driven process chains. We further outline how configurable reference modelling languages and the corresponding design principles can be used in future scenarios such as process mining and data modelling.

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Damage localization induced by strain softening can be predicted by the direct minimization of a global energy function. This article concerns the computational strategy for implementing this principle for softening materials such as concrete. Instead of using heuristic global optimization techniques, our strategies are a hybrid of local optimization methods with a path-finding approach to ensure a global optimum. With admissible nodal displacements being independent variables, it is easy to deal with the geometric (mesh) constraint conditions. The direct search optimization methods recover the localized solutions for a range of softening lattice models which are representative of quasi-brittle structures

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Bone is important because it provides the skeleton structural integrity and enables movement and locomotion. Its development and morphology follow its function. It adapts to changes of mechanical loading and has the ability to repair itself after damage or fracture. The processes of bone development, bone adaptation, and bone regeneration in fracture healing are regulated, in part, by mechanical stimuli that result when the bone is loaded.

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This paper discusses the preliminary findings of an ongoing research project aimed at developing a technological, operational and strategic analysis of adopting BIM in AEC/FM (Architecture-Engineering-Construction/Facility Management) industry as a collaboration tool. Outcomes of the project will provide specifications and guidelines as well as establish industry standards for implementing BIM in practice. This research primarily focuses on BIM model servers as a collaboration platform, and hence the guidelines are aimed at enhancing collaboration capabilities. This paper reports on the findings from: (1) a critical review of latest BIM literature and commercial applications, and (2) workshops with focus groups on changing work-practice, role of technology, current perception and expectations of BIM. Layout for case studies being undertaken is presented. These findings provide a base to develop comprehensive software specifications and national guidelines for BIM with particular emphasis on BIM model servers as collaboration platforms.

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The accuracy of data derived from linked-segment models depends on how well the system has been represented. Previous investigations describing the gait of persons with partial foot amputation did not account for the unique anthropometry of the residuum or the inclusion of a prosthesis and footwear in the model and, as such, are likely to have underestimated the magnitude of the peak joint moments and powers. This investigation determined the effect of inaccuracies in the anthropometric input data on the kinetics of gait. Toward this end, a geometric model was developed and validated to estimate body segment parameters of various intact and partial feet. These data were then incorporated into customized linked-segment models, and the kinetic data were compared with that obtained from conventional models. Results indicate that accurate modeling increased the magnitude of the peak hip and knee joint moments and powers during terminal swing. Conventional inverse dynamic models are sufficiently accurate for research questions relating to stance phase. More accurate models that account for the anthropometry of the residuum, prosthesis, and footwear better reflect the work of the hip extensors and knee flexors to decelerate the limb during terminal swing phase.

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This paper reports preliminary results from a study modeling the interplay between multitasking, cognitive coordination, and cognitive shifts during Web search. Study participants conducted three Web searches on personal information problems. Data collection techniques included pre- and post-search questionnaires; think-aloud protocols, Web search logs, observation, and post-search interviews. Key findings include: (1) users Web searches included multitasking, cognitive shifting and cognitive coordination processes, (2) cognitive coordination is the hinge linking multitasking and cognitive shifting that enables Web search construction, (3) cognitive shift levels determine the process of cognitive coordination, and (4) cognitive coordination is interplay of task, mechanism and strategy levels that underpin multitasking and task switching. An initial model depicts the interplay between multitasking, cognitive coordination, and cognitive shifts during Web search. Implications of the findings and further research are also discussed.

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Nationally and internationally, context-based programs have been implemented in an attempt to engage students in chemistry through connecting the canonical science with the real-world. In Queensland, a context-based approach to chemistry was trialled in selected schools from 2002 but there is little research that investigates how students learn in a context-based setting. This paper presents one significant finding from an ethnographic study that explored the learning that occurred in an 11th grade context-based chemistry classroom in Queensland. The study found that by providing students with the opportunity to write, fluid transitions (or to-ing and fro-ing) between concepts and context were an outcome of context-based learning.

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Process modeling grammars are used by analysts to describe information systems domains in terms of the business operations an organization is conducting. While prior research has examined the factors that lead to continued usage behavior, little knowledge has been established as to what extent characteristics of the users of process modeling grammars inform usage behavior. In this study, a theoretical model is advanced that incorporates determinants of continued usage behavior as well as key antecedent individual difference factors of the grammar users, such as modeling experience, modeling background and perceived grammar familiarity. Findings from a global survey of 529 grammar users support the hypothesized relationships of the model. The study offers three central contributions. First, it provides a validated theoretical model of post-adoptive modeling grammar usage intentions. Second, it discusses the effects of individual difference factors of grammar users in the context of modeling grammar usage. Third, it provides implications for research and practice.

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A systematic study of four parameters within the alkaline hydrothermal treatment of three commercial titania powders—anatase, rutile, and Degussa P25—was made. These powders were treated with 5, 7.5, 9, and 10 M NaOH between 100 and 220 °C for 20 h. The effects of alkaline concentration, hydrothermal temperature, and precursor phase and crystallite size on the resultant nanostructure formation have been studied through X-ray diffraction, Raman spectroscopy, transmission electron microscopy, and nitrogen adsorption. Through the correlation of these data, morphological phase diagrams were constructed for each commercial powder. Interpretation of the resultant morphological phase diagrams indicates that alkaline concentration and hydrothermal temperature affect nanostructure formation independently, where nanoribbon formation is significantly influenced by temperature for initial formation. The phase and crystallite size of the precursor also significantly influenced nanostructure formation, with rutile displaying a slower rate of precursor consumption compared with anatase. Small crystallite titania precursors formed nanostructures at reduced hydrothermal temperatures.