Generation and validation

Markov state models of molecular kinetics (MSMs), in which the long-time statistical dynamics of a molecule is approximated by a Markov chain on a discrete partition of configuration space, have seen widespread use in recent years. This approach has many appealing characteristics compared to straightforward molecular dynamics simulation and analysis, including the potential to mitigate the sampling problem by extracting long-time kinetic information from short trajectories and the ability to straightforwardly calculate expectation values and statistical uncertainties of various stationary and dynamical molecular observables. In this paper, we summarize the current state of the art in generation and validation of MSMs and give some important new results. We describe an upper bound for the approximation error made by modelingmolecular dynamics with a MSM and we show that this error can be made arbitrarily small with surprisingly little effort. In contrast to previous practice, it becomes clear that the best MSM is not obtained by the most metastable discretization, but the MSM can be much improved if non-metastable states are introduced near the transition states. Moreover, we show that it is not necessary to resolve all slow processes by the state space partitioning, but individual dynamical processes of interest can be resolved separately. We also present an efficient estimator for reversible transition matrices and a robust test to validate that a MSM reproduces the kinetics of the molecular dynamics data

Application of Geographic Information Systems

The importance of Geographic Information Systems (GIS) can hardly be overemphasized in today’s academic and professional arena. More professionals and academics have been using GIS than ever – urban & regional planners, civil engineers, geographers, spatial economists, sociologists, environmental scientists, criminal justice professionals, political scientists, and alike. As such, it is extremely important to understand the theories and applications of GIS in our teaching, professional work, and research. “The Application of Geographic Information Systems” presents research findings that explain GIS’s applications in different subfields of social sciences. With several case studies conducted in different parts of the world, the book blends together the theories of GIS and their practical implementations in different conditions. It deals with GIS’s application in the broad spectrum of geospatial analysis and modeling, water resources analysis, land use analysis, infrastructure network analysis like transportation and water distribution network, and such. The book is expected to be a useful source of knowledge to the users of GIS who envision its applications in their teaching and research. This easy-to-understand book is surely not the end in itself but a little contribution to toward our understanding of the rich and wonderful subject of GIS

Problems

I. Definition of the Subject and Its Importanc

www.springerreference.com/docs/html/chapterdbid/60497.html Mechanical Computing: The Computational Complexity of Physical Devices

- Mechanism: A machine or part of a machine that performs a particular task computation: the use of a computer for calculation.- Computable: Capable of being worked out by calculation, especially using a computer.- Simulation: Used to denote both the modeling of a physical system by a computer as well as the modeling of the operation of a computer by a mechanical system; the difference will be clear from the context. Definition of the Subject Mechanical devices for computation appear to be largely displaced by the widespread use of microprocessor-based computers that are pervading almost all aspects of our lives. Nevertheless, mechanical devices for computation are of interest for at least three reasons: (a) Historical: The use of mechanical devices for computation is of central importance in the historical study of technologies, with a history dating back thousands of years and with surprising applications even in relatively recent times. (b) Technical & Practical: The use of mechanical devices for computation persists and has not yet been completely displaced by widespread use of microprocessor-based computers. Mechanical computers have found applications in various emerging technologies at the micro-scale that combine mechanical functions with computational and control functions not feasible by purely electronic processing. Mechanical computers also have been demonstrated at the molecular scale, and may also provide unique capabilities at that scale. The physical designs for these modern micro and molecular-scale mechanical computers may be based on the prior designs of the large-scale mechanical computers constructed in the past. (c) Impact of Physical Assumptions on Complexity of Motion Planning, Design, and Simulation: The study of computation done by mechanical devices is also of central importance in providing lower bounds on the computational resources such as time and/or space required to simulate a mechanical syste

NASA-UVA light aerospace alloy and structures technology program

The report on progress achieved in accomplishing of the NASA-UVA Light Aerospace Alloy and Structures Technology Program is presented. The objective is to conduct interdisciplinary graduate student research on the performance of next generation, light weight aerospace alloys and associated thermal gradient structures in close collaboration with researchers. The efforts will produce basic understanding of material behavior, new monolithic and composite alloys, processing methods, solid and fluid mechanics analyses, measurement advances, and a pool of educated graduate students. The presented accomplishments include: research on corrosion fatigue of Al-Li-Cu alloy 2090; research on the strengthening effect of small In additions to Al-Li-Cu alloys; research on localized corrosion of Al-Li alloys; research on stress corrosion cracking of Al-Li-Cu alloys; research on fiber-matrix reaction studies (Ti-1100 and Ti-15-3 matrices containing SCS-6, SCS-9, and SCS-10 fibers); and research on methods for quantifying non-random particle distribution in materials that has led to generation of a set of computer programs that can detect and characterize clusters in particles