Entropic lattice Boltzmann methods

We present a general methodology for constructing lattice Boltzmann models of hydrodynamics with certain desired features of statistical physics and kinetic theory. We show how a methodology of linear programming theory, known as Fourier-Motzkin elimination, provides an important tool for visualizing the state space of lattice Boltzmann algorithms that conserve a given set of moments of the distribution function. We show how such models can be endowed with a Lyapunov functional, analogous to Boltzmann's H, resulting in unconditional numerical stability. Using the Chapman-Enskog analysis and numerical simulation, we demonstrate that such entropically stabilized lattice Boltzmann algorithms, while fully explicit and perfectly conservative, may achieve remarkably low values for transport coefficients, such as viscosity. Indeed, the lowest such attainable values are limited only by considerations of accuracy, rather than stability. The method thus holds promise for high-Reynolds number simulations of the Navier-Stokes equations.Comment: 54 pages, 16 figures. Proc. R. Soc. London A (in press

Towards the Design of Heuristics by Means of Self-Assembly

The current investigations on hyper-heuristics design have sprung up in two different flavours: heuristics that choose heuristics and heuristics that generate heuristics. In the latter, the goal is to develop a problem-domain independent strategy to automatically generate a good performing heuristic for the problem at hand. This can be done, for example, by automatically selecting and combining different low-level heuristics into a problem specific and effective strategy. Hyper-heuristics raise the level of generality on automated problem solving by attempting to select and/or generate tailored heuristics for the problem at hand. Some approaches like genetic programming have been proposed for this. In this paper, we explore an elegant nature-inspired alternative based on self-assembly construction processes, in which structures emerge out of local interactions between autonomous components. This idea arises from previous works in which computational models of self-assembly were subject to evolutionary design in order to perform the automatic construction of user-defined structures. Then, the aim of this paper is to present a novel methodology for the automated design of heuristics by means of self-assembly

A Verified Information-Flow Architecture

SAFE is a clean-slate design for a highly secure computer system, with pervasive mechanisms for tracking and limiting information flows. At the lowest level, the SAFE hardware supports fine-grained programmable tags, with efficient and flexible propagation and combination of tags as instructions are executed. The operating system virtualizes these generic facilities to present an information-flow abstract machine that allows user programs to label sensitive data with rich confidentiality policies. We present a formal, machine-checked model of the key hardware and software mechanisms used to dynamically control information flow in SAFE and an end-to-end proof of noninterference for this model. We use a refinement proof methodology to propagate the noninterference property of the abstract machine down to the concrete machine level. We use an intermediate layer in the refinement chain that factors out the details of the information-flow control policy and devise a code generator for compiling such information-flow policies into low-level monitor code. Finally, we verify the correctness of this generator using a dedicated Hoare logic that abstracts from low-level machine instructions into a reusable set of verified structured code generators

A Programming Environment Evaluation Methodology for Object-Oriented Systems

The object-oriented design strategy as both a problem decomposition and system development paradigm has made impressive inroads into the various areas of the computing sciences. Substantial development productivity improvements have been demonstrated in areas ranging from artificial intelligence to user interface design. However, there has been very little progress in the formal characterization of these productivity improvements and in the identification of the underlying cognitive mechanisms. The development and validation of models and metrics of this sort require large amounts of systematically-gathered structural and productivity data. There has, however, been a notable lack of systematically-gathered information on these development environments. A large part of this problem is attributable to the lack of a systematic programming environment evaluation methodology that is appropriate to the evaluation of object-oriented systems

kmos: A lattice kinetic Monte Carlo framework

Kinetic Monte Carlo (kMC) simulations have emerged as a key tool for microkinetic modeling in heterogeneous catalysis and other materials applications. Systems, where site-specificity of all elementary reactions allows a mapping onto a lattice of discrete active sites, can be addressed within the particularly efficient lattice kMC approach. To this end we describe the versatile kmos software package, which offers a most user-friendly implementation, execution, and evaluation of lattice kMC models of arbitrary complexity in one- to three-dimensional lattice systems, involving multiple active sites in periodic or aperiodic arrangements, as well as site-resolved pairwise and higher-order lateral interactions. Conceptually, kmos achieves a maximum runtime performance which is essentially independent of lattice size by generating code for the efficiency-determining local update of available events that is optimized for a defined kMC model. For this model definition and the control of all runtime and evaluation aspects kmos offers a high-level application programming interface. Usage proceeds interactively, via scripts, or a graphical user interface, which visualizes the model geometry, the lattice occupations and rates of selected elementary reactions, while allowing on-the-fly changes of simulation parameters. We demonstrate the performance and scaling of kmos with the application to kMC models for surface catalytic processes, where for given operation conditions (temperature and partial pressures of all reactants) central simulation outcomes are catalytic activity and selectivities, surface composition, and mechanistic insight into the occurrence of individual elementary processes in the reaction network.Comment: 21 pages, 12 figure