Computational Mechanics of Molecular Systems

New Yor

The Origins of Computational Mechanics: A Brief Intellectual History and Several Clarifications

The principle goal of computational mechanics is to define pattern and structure so that the organization of complex systems can be detected and quantified. Computational mechanics developed from efforts in the 1970s and early 1980s to identify strange attractors as the mechanism driving weak fluid turbulence via the method of reconstructing attractor geometry from measurement time series and in the mid-1980s to estimate equations of motion directly from complex time series. In providing a mathematical and operational definition of structure it addressed weaknesses of these early approaches to discovering patterns in natural systems. Since then, computational mechanics has led to a range of results from theoretical physics and nonlinear mathematics to diverse applications---from closed-form analysis of Markov and non-Markov stochastic processes that are ergodic or nonergodic and their measures of information and intrinsic computation to complex materials and deterministic chaos and intelligence in Maxwellian demons to quantum compression of classical processes and the evolution of computation and language. This brief review clarifies several misunderstandings and addresses concerns recently raised regarding early works in the field (1980s). We show that misguided evaluations of the contributions of computational mechanics are groundless and stem from a lack of familiarity with its basic goals and from a failure to consider its historical context. For all practical purposes, its modern methods and results largely supersede the early works. This not only renders recent criticism moot and shows the solid ground on which computational mechanics stands but, most importantly, shows the significant progress achieved over three decades and points to the many intriguing and outstanding challenges in understanding the computational nature of complex dynamic systems.Comment: 11 pages, 123 citations; http://csc.ucdavis.edu/~cmg/compmech/pubs/cmr.ht

Institute for Computational Mechanics in Propulsion (ICOMP)

The Institute for Computational Mechanics in Propulsion (ICOMP) is a combined activity of Case Western Reserve University, Ohio Aerospace Institute (OAI) and NASA Lewis. The purpose of ICOMP is to develop techniques to improve problem solving capabilities in all aspects of computational mechanics related to propulsion. The activities at ICOMP during 1991 are described

Institute for Computational Mechanics in Propulsion (ICOMP) fourth annual review, 1989

The Institute for Computational Mechanics in Propulsion (ICOMP) is operated jointly by Case Western Reserve University and the NASA Lewis Research Center. The purpose of ICOMP is to develop techniques to improve problem solving capabilities in all aspects of computational mechanics related to propulsion. The activities at ICOMP during 1989 are described

Institute for Computational Mechanics in Propulsion (ICOMP) first year summary

The Institute for Computational Mechanics in Propulsion (ICOMP) in Cleveland, Ohio, is operated jointly by Case Western Reserve University and the NASA Lewis Research Center. The purpose of ICOMP is to develop techniques to improve problem-solving capabilities in all aspects of computational mechanics related to propulsion. The Institute began operation in 1985. Described are the events leading to its formation, its organization and method of operation, and the technical activities of the first year

Some Incipient Techniques For Improving Efficiency in Computational Mechanics

This contribution presents a review of different techniques available for alleviating simulation cost in computational mechanics. The first one is based on a separated representation of the unknown fields; the second one uses a model reduction based on the Karhunen-Loève decomposition within an adaptive scheme, and the last one is a mixed technique specially adapted for reducing models involving local singularities. These techniques can be applied in a large variety of models