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

Coupling and computation of electromagnetism and mechanics

Accurate coupling of electromagnetism and mechanics is of interest in computations of transducers such as piezoelectric, pyroelectric, electromagnetic sensors and actuators. Balance equations in mechanics as well as the MAXWELL equations for electromagnetism have been established in science. However, if the coupling between these governing equations are necessary, several difficulties arise. Herein we identify the challenges and propose possible solutions for computational analysis.TU Berlin, Open-Access-Mittel - 201

Full Hydrodynamic Model of Nonlinear Electromagnetic Response in Metallic Metamaterials

Applications of metallic metamaterials have generated significant interest in recent years. Electromagnetic behavior of metamaterials in the optical range is usually characterized by a local-linear response. In this article, we develop a finite-difference time-domain (FDTD) solution of the hydrodynamic model that describes a free electron gas in metals. Extending beyond the local-linear response, the hydrodynamic model enables numerical investigation of nonlocal and nonlinear interactions between electromagnetic waves and metallic metamaterials. By explicitly imposing the current continuity constraint, the proposed model is solved in a self-consistent manner. Charge, energy and angular momentum conservation laws of high-order harmonic generation have been demonstrated for the first time by the Maxwell-hydrodynamic FDTD model. The model yields nonlinear optical responses for complex metallic metamaterials irradiated by a variety of waveforms. Consequently, the multiphysics model opens up unique opportunities for characterizing and designing nonlinear nanodevices.Comment: 11 pages, 14 figure

Inventing a New Africa through Discovery and Innovations in Computational Material Science

Researchers are increasingly relying on computational technologies to help in simulation of properties of new materials and some areas in materials science has enjoyed some level of success which ranges from composites, to polymer science and to advanced ceramics. This review paper discuss certain developments in the area of computational Materials and how Africa can leverage on this technology to develop their emerging Industries, while dwelling more on application of computational material science in energy sector, since energy has been most pressing challenges in Africa which could be addressed by advanced materials. Also, we summarize part of our research work on galvanic corrosion of mild steel bolt in a magnesium alloy (AZ91D) plate simulation using comsol Multiphysics and 2k factorial experiments on factors that influence the recovery of gold during the upgrade of Ilesha-Itagunmodi, Nigeria gold ore through Froth flotation using Anova software. Attempt have been made to identify existing computational method, challenges of computational materials science deployment in Africa, and how material development can be accelerated through the power of computational material science. With this work, we were able to establish that the strength of computational materials science is in making a connection between the experiment and theories of complex phenomena

Inventing a New Africa through Discovery and Innovations in Computational Material Science

Researchers are increasingly relying on computational technologies to help in simulation of properties of new materials and some areas in materials science has enjoyed some level of success which ranges from composites, to polymer science and to advanced ceramics. This review paper discuss certain developments in the area of computational Materials and how Africa can leverage on this technology to develop their emerging Industries, while dwelling more on application of computational material science in energy sector, since energy has been most pressing challenges in Africa which could be addressed by advanced materials. Also, we summarize part of our research work on galvanic corrosion of mild steel bolt in a magnesium alloy (AZ91D) plate simulation using comsol Multiphysics and 2k factorial experiments on factors that influence the recovery of gold during the upgrade of Ilesha-Itagunmodi, Nigeria gold ore through Froth flotation using Anova software. Attempt have been made to identify existing computational method, challenges of computational materials science deployment in Africa, and how material development can be accelerated through the power of computational material science. With this work, we were able to establish that the strength of computational materials science is in making a connection between the experiment and theories of complex phenomena

Automating embedded analysis capabilities and managing software complexity in multiphysics simulation part I: template-based generic programming

An approach for incorporating embedded simulation and analysis capabilities in complex simulation codes through template-based generic programming is presented. This approach relies on templating and operator overloading within the C++ language to transform a given calculation into one that can compute a variety of additional quantities that are necessary for many state-of-the-art simulation and analysis algorithms. An approach for incorporating these ideas into complex simulation codes through general graph-based assembly is also presented. These ideas have been implemented within a set of packages in the Trilinos framework and are demonstrated on a simple problem from chemical engineering