Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

On the foundations of cancer modelling: selected topics, speculations, & perspectives

This paper presents a critical review of selected topics related to the modelling of cancer onset, evolution and growth, with the aim of illustrating, to a wide applied mathematical readership, some of the novel mathematical problems in the field. This review attempts to capture, from the appropriate literature, the main issues involved in the modelling of phenomena related to cancer dynamics at all scales which characterise this highly complex system: from the molecular scale up to that of tissue. The last part of the paper discusses the challenge of developing a mathematical biological theory of tumour onset and evolution

Global Energy Matching Method for Atomistic-to-Continuum Modeling of Self-Assembling Biopolymer Aggregates

This paper studies mathematical models of biopolymer supramolecular aggregates that are formed by the self-assembly of single monomers. We develop a new multiscale numerical approach to model the structural properties of such aggregates. This theoretical approach establishes micro-macro relations between the geometrical and mechanical properties of the monomers and supramolecular aggregates. Most atomistic-to-continuum methods are constrained by a crystalline order or a periodic setting and therefore cannot be directly applied to modeling of soft matter. By contrast, the energy matching method developed in this paper does not require crystalline order and, therefore, can be applied to general microstructures with strongly variable spatial correlations. In this paper we use this method to compute the shape and the bending stiffness of their supramolecular aggregates from known chiral and amphiphilic properties of the short chain peptide monomers. Numerical implementation of our approach demonstrates consistency with results obtained by molecular dynamics simulations

Review of the Synergies Between Computational Modeling and Experimental Characterization of Materials Across Length Scales

With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many applications in the development, characterization and design of complex material systems. This manuscript provides a broad and comprehensive overview of recent trends where predictive modeling capabilities are developed in conjunction with experiments and advanced characterization to gain a greater insight into structure-properties relationships and study various physical phenomena and mechanisms. The focus of this review is on the intersections of multiscale materials experiments and modeling relevant to the materials mechanics community. After a general discussion on the perspective from various communities, the article focuses on the latest experimental and theoretical opportunities. Emphasis is given to the role of experiments in multiscale models, including insights into how computations can be used as discovery tools for materials engineering, rather than to "simply" support experimental work. This is illustrated by examples from several application areas on structural materials. This manuscript ends with a discussion on some problems and open scientific questions that are being explored in order to advance this relatively new field of research.Comment: 25 pages, 11 figures, review article accepted for publication in J. Mater. Sc

Multiscale modelling and identification of a class of lattice dynamical systems

A new multiscale modelling framework is introduced to describe a class of lattice dynamical systems (LDS), which can be used to model natural systems involving multiphysics and the multi-resolution facets of a single spatio-temporal dynamical system. The emphasis of the paper is on the multi-resolution facets, with respect to the spatial domain, of a single spatio-temporal dynamical system by using a Haar wavelet decomposition technique. A multiscale identification method for such systems is then proposed, which can be considered as a dual of the multigrid method. The proposed identification method involves three steps: the system dynamics at some specific scale of interest are identified using a recursive least-squares algorithm; the residual is then projected onto coarser scales using Haar wavelets and the parameter estimation errors are minimized; and finally a coarse correction procedure is applied to the original scale. An outstanding advantage of the proposed identification method is a saving on the computational costs. Numerical examples are provided to demonstrate the application of the proposed new approach

SciTech News Volume 70, No. 4 (2016)

Columns and Reports From the Editor 3 Division News Science-Technology Division 4 SLA Annual Meeting 2016 Report (S. Kirk Cabeen Travel Stipend Award recipient) 6 Reflections on SLA Annual Meeting (Diane K. Foster International Student Travel Award recipient) 8 SLA Annual Meeting Report (Bonnie Hilditch International Librarian Award recipient)10 Chemistry Division 12 Engineering Division 15 Reflections from the 2016 SLA Conference (SPIE Digital Library Student Travel Stipend recipient)15 Fundamentals of Knowledge Management and Knowledge Services (IEEE Continuing Education Stipend recipient) 17 Makerspaces in Libraries: The Big Table, the Art Studio or Something Else? (by Jeremy Cusker) 19 Aerospace Section of the Engineering Division 21 Reviews Sci-Tech Book News Reviews 22 Advertisements IEEE 17 WeBuyBooks.net 2

A Multiscale Investigation of Habitat Use and Within-river Distribution of Sympatric Sand Darter Species

The western sand darter Ammocrypta clara, and eastern sand darter Ammocrypta pellucida are sand-dwelling fishes of conservation concern. Past research has emphasized the importance of studying individual populations of conservation concern, while recent research has revealed the importance of incorporating landscape scale processes that structure habitat mosaics and local populations. We examined habitat use and distributions of western and eastern sand darters in the lower Elk River of West Virginia. At the sandbar habitat use scale, western sand darters were detected in sandbars with greater area, higher proportions of coarse grain sand and faster bottom current velocity, while the eastern sand darter used a wider range of sandbar habitats. The landscape scale analysis revealed that contributing drainage area was an important predictor for both species, while sinuosity, which presumably represents valley type also contributed to the western sand darter’s habitat suitability. Sandbar quality (area, grain size, and velocity) and fluvial geomorphic variables (drainage area and valley type) are likely key driving factors structuring sand darter distributions in the Elk River. This multiscale study of within-river species distribution and habitat use is unique, given that only a few sympatric populations are known of western and eastern sand darters