An Improved CE/SE Scheme for Numerical Simulation of Gaseous and Two-Phase Detonations

A new structure of solution elements and conservation elements based on rectangular mesh was pro- posed and an improved space-time conservation element and solution element (CE/SE) scheme with sec- ond-order accuracy was constructed. Furthermore, the application of improved CE/SE scheme was extended to detonation simulation. Three models were used for chemical reaction in gaseous detonation. And a two-fluid model was used for two-phase (gas–droplet) detonation. Shock reflections were simu- lated by the improved CE/SE scheme and the numerical results were compared with those obtained by other different numerical schemes. Gaseous and gas–droplet planar detonations were simulated and the numerical results were carefully compared with the experimental data and theoretical results based on C–J theory. Mach reflection of a cellular detonation was also simulated, and the numerical cellular pat- terns were compared with experimental ones. Comparisons show that the improved CE/SE scheme is clear in physical concept, easy to be implemented and high accurate for above-mentioned problems.

Geometric elasticity for graphics, simulation, and computation

We develop new algorithms which combine the rigorous theory of mathematical elasticity with the geometric underpinnings and computational attractiveness of modern tools in geometry processing. We develop a simple elastic energy based on the Biot strain measure, which improves on state-of-the-art methods in geometry processing. We use this energy within a constrained optimization problem to, for the first time, provide surface parameterization tools which guarantee injectivity and bounded distortion, are user-directable, and which scale to large meshes. With the help of some new generalizations in the computation of matrix functions and their derivative, we extend our methods to a large class of hyperelastic stored energy functions quadratic in piecewise analytic strain measures, including the Hencky (logarithmic) strain, opening up a wide range of possibilities for robust and efficient nonlinear elastic simulation and geometry processing by elastic analogy.

On the solution of first excursion problems by simulation with applications to probabilistic seismic performance assessment

In a probabilistic assessment of the performance of structures subjected to uncertain environmental loads such as earthquakes, an important problem is to determine the probability that the structural response exceeds some specified limits within a given duration of interest. This problem is known as the first excursion problem, and it has been a challenging problem in the theory of stochastic dynamics and reliability analysis. In spite of the enormous amount of attention the problem has received, there is no procedure available for its general solution, especially for engineering problems of interest where the complexity of the system is large and the failure probability is small.

The application of simulation methods to solving the first excursion problem is investigated in this dissertation, with the objective of assessing the probabilistic performance of structures subjected to uncertain earthquake excitations modeled by stochastic processes. From a simulation perspective, the major difficulty in the first excursion problem comes from the large number of uncertain parameters often encountered in the stochastic description of the excitation. Existing simulation tools are examined, with special regard to their applicability in problems with a large number of uncertain parameters. Two efficient simulation methods are developed to solve the first excursion problem. The first method is developed specifically for linear dynamical systems, and it is found to be extremely efficient compared to existing techniques. The second method is more robust to the type of problem, and it is applicable to general dynamical systems. It is efficient for estimating small failure probabilities because the computational effort grows at a much slower rate with decreasing failure probability than standard Monte Carlo simulation. The simulation methods are applied to assess the probabilistic performance of structures subjected to uncertain earthquake excitation. Failure analysis is also carried out using the samples generated during simulation, which provide insight into the probable scenarios that will occur given that a structure fails.

Development and Application of Embedding Methods for the Simulation of Large Chemical Systems

The high computational cost of correlated wavefunction theory (WFT) calculations has motivated the development of numerous methods to partition the description of large chemical systems into smaller subsystem calculations. For example, WFT-in-DFT embedding methods facilitate the partitioning of a system into two subsystems: a subsystem A that is treated using an accurate WFT method, and a subsystem B that is treated using a more efficient Kohn-Sham density functional theory (KS-DFT) method. Representation of the interactions between subsystems is non-trivial, and often requires the use of approximate kinetic energy functionals or computationally challenging optimized effective potential calculations; however, it has recently been shown that these challenges can be eliminated through the use of a projection operator. This dissertation describes the development and application of embedding methods that enable accurate and efficient calculation of the properties of large chemical systems.

Chapter 1 introduces a method for efficiently performing projection-based WFT-in-DFT embedding calculations on large systems. This is accomplished by using a truncated basis set representation of the subsystem A wavefunction. We show that naive truncation of the basis set associated with subsystem A can lead to large numerical artifacts, and present an approach for systematically controlling these artifacts.

Chapter 2 describes the application of the projection-based embedding method to investigate the oxidative stability of lithium-ion batteries. We study the oxidation potentials of mixtures of ethylene carbonate (EC) and dimethyl carbonate (DMC) by using the projection-based embedding method to calculate the vertical ionization energy (IE) of individual molecules at the CCSD(T) level of theory, while explicitly accounting for the solvent using DFT. Interestingly, we reveal that large contributions to the solvation properties of DMC originate from quadrupolar interactions, resulting in a much larger solvent reorganization energy than that predicted using simple dielectric continuum models. Demonstration that the solvation properties of EC and DMC are governed by fundamentally different intermolecular interactions provides insight into key aspects of lithium-ion batteries, with relevance to electrolyte decomposition processes, solid-electrolyte interphase formation, and the local solvation environment of lithium cations.

Aberration measurement of projection optics in lithographic tools based on two-beam interference theory

The degradation of image quality caused by aberrations of projection optics in lithographic tools is a serious problem in optical lithography. We propose what we believe to be a novel technique for measuring aberrations of projection optics based on two-beam interference theory. By utilizing the partial coherent imaging theory, a novel model that accurately characterizes the relative image displacement of a fine grating pattern to a large pattern induced by aberrations is derived. Both even and odd aberrations are extracted independently from the relative image displacements of the printed patterns by two-beam interference imaging of the zeroth and positive first orders. The simulation results show that by using this technique we can measure the aberrations present in the lithographic tool with higher accuracy. (c) 2006 Optical Society of America.

Simulation of Tail Weight Distributions in Biological Year 1986–2006 Landings of Brown Shrimp, Farfantepenaeus aztecus, from the Northern Gulf of Mexico Fishery

Size distribution within re- ported landings is an important aspect of northern Gulf of Mexico penaeid shrimp stock assessments. It reflects shrimp population characteristics such as numerical abundance of various sizes, age structure, and vital rates (e.g. recruitment, growth, and mortality), as well as effects of fishing, fishing power, fishing practices, sampling, size-grading, etc. The usual measure of shrimp size in archived landings data is count (C) the number of shrimp tails (abdomen or edible portion) per pound (0.4536 kg). Shrimp are marketed and landings reported in pounds within tail count categories. Statistically, these count categories are count class intervals or bins with upper and lower limits expressed in C. Count categories vary in width, overlap, and frequency of occurrence within the landings. The upper and lower limits of most count class intervals can be transformed to lower and upper limits (respectively) of class intervals expressed in pounds per shrimp tail, w, the reciprocal of C (i.e. w = 1/C). Age based stock assessments have relied on various algorithms to estimate numbers of shrimp from pounds landed within count categories. These algorithms required un- derlying explicit or implicit assumptions about the distribution of C or w. However, no attempts were made to assess the actual distribution of C or w. Therefore, validity of the algorithms and assumptions could not be determined. When different algorithms were applied to landings within the same size categories, they produced different estimates of numbers of shrimp. This paper demonstrates a method of simulating the distribution of w in reported biological year landings of shrimp. We used, as examples, landings of brown shrimp, Farfantepenaeus aztecus, from the northern Gulf of Mexico fishery in biological years 1986–2006. Brown shrimp biological year, Ti, is defined as beginning on 1 May of the same calendar year as Ti and ending on 30 April of the next calendar year, where subscript i is the place marker for biological year. Biological year landings encompass most if not all of the brown shrimp life cycle and life span. Simulated distributions of w reflect all factors influencing sizes of brown shrimp in the landings within a given biological year. Our method does not require a priori assumptions about the parent distributions of w or C, and it takes into account the variability in width, overlap, and frequency of occurrence of count categories within the landings. Simulated biological year distributions of w can be transformed to equivalent distributions of C. Our method may be useful in future testing of previously applied algorithms and development of new estimators based on statistical estimation theory and the underlying distribution of w or C. We also examine some applications of biological year distributions of w, and additional variables derived from them.

Analysis and simulation of combustion oscillations in a laboratory spray combustor

The unstable combustion that can occur in combustion chambers is a major problem for aeroengines and ground-based industrial gas turbines. Nowadays, CFD provides a flexible, low cost tool to supplement direct measurement. This paper presents simulations of combustion oscillations in a liquid-fuelled experimental rig at the University of Cambridge. Linear acoustic theory was used to describe the acoustic waves propagating upstream and downstream of the combustion zone and to develop inlet and outlet boundary conditions just upstream and downstream of the combustion region enabling the CFD calculation to be efficiently concentrated on the combustion zone. A combustion oscillation was found to occur with its predicted frequency in good agreement with experimental measurements. More details about the unstable combustion can be obtained from the simulation results. The approach developed here is expected to provide a powerful tool for the design and operation of stable combustion systems. Copyright © 2009 by ASME.

Reynolds number influence on turbulent blocking effects of a rigid plane boundary (2nd report, direct numerical simulation using townsend's eddy forcing)

The Reynolds number influence on turbulent blocking effects by a rigid plane boundary is studied using direct numerical simulation (DNS). A new forcing method using 'simple model eddies' (Townsend 1976) for DNS of stationary homogeneous isotropic turbulence is proposed. A force field is obtained in real space by sprinkling many space-filling 'simple model eddies' whose centers are randomly but uniformly distributed in space and whose axes of rotation are random. The method is applied to a shear-free turbulent boundary layer over a rigid plane boundary and the blocking effects are investigated. The results show that stationary homogeneous isotropic turbulence is generated in real space using the present method. By using different model eddies with different sizes and rotation speeds, we could change the turbulence properties such as the integral and micro scales, the turbulent Reynolds number and the isotropy of turbulence. Turbulence intensities near the wall showed good agreements with the previous measurement and the linear analysis based on a rapid distortion theory (RDT). The splat effect (i.e., turbulence intensities of the components parallel to the boundary are amplified) occurs near the boundary and the viscous effect prohibits the splat effect at the quasi steady state at low Reynolds number.

Reynolds number influence on turbulent blocking effects of a rigid plane boundary (3rd report, direct numerical simulation on wall blocking effects for anisotropic turbulence)

The Reynolds number influence on turbulent blocking effects by a rigid plane boundary is studied using direct numerical simulation (DNS). A new forcing method proposed in the second report using Townsend's "simple model eddies" for DNS was extended to generate axisymmetric anisotropic turbulence. A force field is obtained in real space by sprinkling many space-filling "simple model eddies" whose centers are randomly but uniformly distributed in space. The axes of rotation are controlled in this study to generate axisymmetric anisotropic turbulence. The method is applied to a shear-free turbulent boundary layer over a rigid plane boundary and the blocking effects for anisotropic turbulence are investigated. The results show that stationary axisymmetric anisotropic turbulence is generated using the present method. Turbulence intensities near the wall showed good agreements with the rapid distortion theory (RDT) for small t (t ≪ TL), where TL. is the eddy turnover time. The splat effect (i. e. turbulence intensities of the components parallel to the surface are amplified) occurs near the boundary and the viscous effect attenuates the splat effect at the quasi steady state at low Reynolds number as for Isotropic turbulence. Prandtl's secondary flow of the second kind does not occur for low Reynolds number flows, which qualitatively agrees with previous observetion in a mixing-box.

Thermal building simulation using the UKCP09 probabilistic climate projections

This article investigates how to use UK probabilistic climate-change projections (UKCP09) in rigorous building energy analysis. Two office buildings (deep plan and shallow plan) are used as case studies to demonstrate the application of UKCP09. Three different methods for reducing the computational demands are explored: statistical reduction (Finkelstein-Schafer [F-S] statistics), simplification using degree-day theory and the use of metamodels. The first method, which is based on an established technique, can be used as reference because it provides the most accurate information. However, it is necessary to automatically choose weather files based on F-S statistic by using computer programming language because thousands of weather files created from UKCP09 weather generator need to be processed. A combination of the second (degree-day theory) and third method (metamodels) requires only a relatively small number of simulation runs, but still provides valuable information to further implement the uncertainty and sensitivity analyses. The article also demonstrates how grid computing can be used to speed up the calculation for many independent EnergyPlus models by harnessing the processing power of idle desktop computers. © 2011 International Building Performance Simulation Association (IBPSA).

The computer simulation of primate (Macaca mulatta) spatial visual delayed response and cerebral prefrontal control function

Cerebral prefrontal function is one of the important aspects in neurobiology. Based on the experimental results of neuroanatomy, neurophysiology, behavioral sciences, and the principles of cybernetics and information theory after constructed a simple model simulating prefrontal control function, this paper simulated the behavior of Macaca mulatta completing delayed tasks both before and after its cerebral prefrontal cortex being damaged. The results indicated that there is an obvious difference in the capacity of completing delayed response tasks for the normal monkeys and those of prefrontal cortex cut away. The results are agreement with experiments. The authors suggest that the factors of affecting complete delayed response tasks might be in information keeping and extracting of memory including information storing, keeping and extracting procedures rather than in information storing process.

International Workshop on Fluid-Structure Interaction. Theory, Numerics and Applications

... Fluid-Structure Interaction Simulation of Viscoplastic and Fracturing Thin- Shells Subjected to Underwater Shock Loading Ralf Deiterding, Fehmi Cirak, ...

QM/MM simulation of liquid water with an adaptive quantum region.

The simulation of complex chemical systems often requires a multi-level description, in which a region of special interest is treated using a computationally expensive quantum mechanical (QM) model while its environment is described by a faster, simpler molecular mechanical (MM) model. Furthermore, studying dynamic effects in solvated systems or bio-molecules requires a variable definition of the two regions, so that atoms or molecules can be dynamically re-assigned between the QM and MM descriptions during the course of the simulation. Such reassignments pose a problem for traditional QM/MM schemes by exacerbating the errors that stem from switching the model at the boundary. Here we show that stable, long adaptive simulations can be carried out using density functional theory with the BLYP exchange-correlation functional for the QM model and a flexible TIP3P force field for the MM model without requiring adjustments of either. Using a primary benchmark system of pure water, we investigate the convergence of the liquid structure with the size of the QM region, and demonstrate that by using a sufficiently large QM region (with radius 6 Å) it is possible to obtain radial and angular distributions that, in the QM region, match the results of fully quantum mechanical calculations with periodic boundary conditions, and, after a smooth transition, also agree with fully MM calculations in the MM region. The key ingredient is the accurate evaluation of forces in the QM subsystem which we achieve by including an extended buffer region in the QM calculations. We also show that our buffered-force QM/MM scheme is transferable by simulating the solvated Cl(-) ion.

Influencing factors of successful transitions towards product-service systems: A simulation approach

Product-Service Systems (PSS) are new business strategies moving and extending the product value towards its functional usage and related required services. From a theoretical point of view the PSS concept is known since a decade and many Authors reported reasonable possible success factors: higher profits over the entire life-cycle, diminished environmental burden, and localization of required services. Nevertheless the PSS promises remain quantitatively unproven relaying on a simple theory that involves a few constructs with some empirical grounding, but that is limited by weak conceptualization, few propositions, and/or rough underlying theoretical logic. A plausible interpretation to analyze the possible evolution of a PSS strategy could be considering it as a new business proposition competing on a traditional Product-Oriented (PO) market, assumed at its own equilibrium state at a given time. The analysis of the dynamics associated to a possible transition from a traditional PO to a PSS strategy allows investigating the main parameters and variables influencing an eventual successful adoption. This research is worthwhile because organizations undergoing fundamental PSS strategy are concerned about change and inertia key processes which, despite equilibrium theory and because of negative feedback loops, could undermine, economically, the return of their PSS proposition. In this paper Authors propose a qualitative System Dynamics (SD) approach by considering the PSS as a perturbation of an existing PO market featured by a set of known parameters. The proposed model incorporates several PSS factors able to influence the success of a PSS proposition under a set of given and justified assumptions, attempting to place this business strategy in a dynamic framework.