The assembly of computational models for the collaborative development of virtual prototypes

In the context of collaborative product development, new requirements need to be accommodated for Virtual Prototyping Simulation (VPS), such as distributed processing and the integration of models created using different tools or languages. Existing solutions focus mainly on the implementation of distributed processing, but this paper explores the issues of combining different models (some of which may be proprietary) developed in different software environments. In this paper, we discuss several approaches for developing VPS, and suggest how it can best be integrated into the design process. An approach is developed to improve collaborative work in a VPS development by combining disparate computational models. Specifically, a system framework is proposed to separate the system-level modeling from the computational infrastructure. The implementation of a simple prototype demonstrates that such a paradigm is viable and thus provides a new means for distributed VPS development. © 2009 by ASME.

Molecular docking and 3D-QSAR study of pyranmycin derivatives against 16S rRNA A site

To understand pharmacophore properties of pyranmycin derivatives and to design novel inhibitors of 16S rRNA A site, comparative molecular field analysis (CoMFA) approach was applied to analyze three-dimensional quantitative structure-activity relationship (3D-QSAR) of 17 compounds. AutoDock 3.0.5 program was employed to locate the orientations and conformations of the inhibitors interacting with 16S rRNA A site. The interaction mode was demonstrated in the aspects of inhibitor conformation, hydrogen bonding and electrostatic interaction. Similar binding conformations of these inhibitors and good correlations between the calculated binding free energies and experimental biological activities suggest that the binding conformations of these inhibitors derived from docking procedure were reasonable. Robust and predictive 3D-QSAR model was obtained by CoMFA with q(2) values of 0.723 and 0.993 for cross-validated and noncross-validated, respectively. The 3D-QSAR model built here will provide clear guidelines for novel inhibitors design based on the Pyranmycin derivatives against 16S rRNA A site. (c) 2005 Elsevier B.V. All rights reserved.

Advanced applications of a computational design synthesis method

From modelling to manufacturing, computers have increasingly become partners in the design process, helping automate many phases once carried out by hand. In the creative phase, computational synthesis methods aim at facilitating designers' task through the automated generation of optimally directed design alternatives. Nevertheless, applications of these techniques are mainly academic and industrial design practice is still far from applying them routinely. This is due to the complex nature of many design tasks and to the difficulty of developing synthesis methods that can be easily adapted to multiple case studies and automated simulation. This work stems from the analysis of implementation issues and obstacles to the widespread use of these tools. The research investigates the possibility to remove these obstacles through the application of a novel technique to complex design tasks. The ability of this technique to scale-up without sacrificing accuracy is demonstrated. The successful results confirm the possibility to use synthesis methods in complex design tasks and spread their commercial and industrial application.

Assessment of computational fluid dynamics and experimental data for shock boundary-layer interactions

A workshop on the computational fluid dynamics (CFD) prediction of shock boundary-layer interactions (SBLIs) was held at the 48th AIAA Aerospace Sciences Meeting. As part of the workshop, numerous CFD analysts submitted solutions to four experimentally measured SBLIs. This paper describes the assessment of the CFD predictions. The assessment includes an uncertainty analysis of the experimental data, the definition of an error metric, and the application of that metric to the CFD solutions. The CFD solutions provided very similar levels of error and, in general, it was difficult to discern clear trends in the data. For the Reynolds-averaged Navier-Stokes (RANS) methods, the choice of turbulence model appeared to be the largest factor in solution accuracy. Scale-resolving methods, such as large-eddy simulation (LES), hybrid RANS/LES, and direct numerical simulation, produced error levels similar to RANS methods but provided superior predictions of normal stresses. Copyright © 2012 by Daniella E. Raveh and Michael Iovnovich.

Seismic response of stone masonry spires: Computational and experimental modeling

Analytical methods provide a global context from which to understand the dynamics of stone spires, but computational and experimental methods are useful to predict more specific behavior of multiple block structures. In this paper, the spire of St. Mary Magdalene church in Waltham-on-the-Wolds, UK, which was damaged in the 2008 Lincolnshire Earthquake, is used as a case study. Both a physical model and a discrete element computational model of the spire were created and used to investigate collapse under constant horizontal acceleration, impulse base motion, and earthquake ground motion. Results indicate that the global behavior compares well with analytical modeling, but local block displacements evident in DEM and experimental results also reduce the stability of the structure. In this context, the observed damage to St. Mary Magdalene church is evaluated and discussed. © 2012 Elsevier Ltd.

The effect of remodelling and contractility of the actin cytoskeleton on the shear resistance of single cells: a computational and experimental investigation.

The biomechanisms that govern the response of chondrocytes to mechanical stimuli are poorly understood. In this study, a series of in vitro tests are performed, in which single chondrocytes are subjected to shear deformation by a horizontally moving probe. Dramatically different probe force-indentation curves are obtained for untreated cells and for cells in which the actin cytoskeleton has been disrupted. Untreated cells exhibit a rapid increase in force upon probe contact followed by yielding behaviour. Cells in which the contractile actin cytoskeleton was removed exhibit a linear force-indentation response. In order to investigate the mechanisms underlying this behaviour, a three-dimensional active modelling framework incorporating stress fibre (SF) remodelling and contractility is used to simulate the in vitro tests. Simulations reveal that the characteristic force-indentation curve observed for untreated chondrocytes occurs as a result of two factors: (i) yielding of SFs due to stretching of the cytoplasm near the probe and (ii) dissociation of SFs due to reduced cytoplasm tension at the front of the cell. In contrast, a passive hyperelastic model predicts a linear force-indentation curve similar to that observed for cells in which the actin cytoskeleton has been disrupted. This combined modelling-experimental study offers a novel insight into the role of the active contractility and remodelling of the actin cytoskeleton in the response of chondrocytes to mechanical loading.

Combustion rumble prediction with integrated computational-fluid-dynamics/ low-order-model methods

The pressure oscillation within combustion chambers of aeroengines and industrial gas turbines is a major technical challenge to the development of high-performance and low-emission propulsion systems. In this paper, an approach integrating computational fluid dynamics and one-dimensional linear stability analysis is developed to predict the modes of oscillation in a combustor and their frequencies and growth rates. Linear acoustic theory was used to describe the acoustic waves propagating upstream and downstream of the combustion zone, which enables the computational fluid dynamics calculation to be efficiently concentrated on the combustion zone. A combustion oscillation was found to occur with its predicted frequency in agreement with experimental measurements. Furthermore, results from the computational fluid dynamics calculation provide the flame transfer function to describe unsteady heat release rate. Departures from ideal one-dimensional flows are described by shape factors. Combined with this information, low-order models can work out the possible oscillation modes and their initial growth rates. The approach developed here can be used in more general situations for the analysis of combustion oscillations. Copyright © 2012 by the American Institute of Aeronautics and Astronautics, Inc. All rights reserved.

Review of computational aeroacoustics for application in electronics cooler noise

A review of computational aeroacoustics (CCA) was made for application in electronics cooler noise. Computational aeroacoustics encompasses all numerical methods where the purposes is to predict the noise emissions from a simulated flow. Numerical simulation of the flow inside and around heat sinks and fans can lead to a prediction of the emitted noise while they are still in the design phase. Direct CCA is theoretically the best way to predict flow-based acoustic phenomena numerically. It is typically used only for low-frequency sound prediction. The boundary element method offers low computational cost and does not use a computational grid, but instead use vortex-surface calculations to determine tonal noise. Axial fans are commonly used to increase the airflow and thus the heat transfer over the heat sinks within the computer cases. Very detailed source simulations in the fan and heat sink region coupled with the use of analogy methods could result in excellent simulation results with a reasonable computational effort.