Exploration of Reaction Pathways and Chemical Transformation Networks

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

Virtual laboratory for a first experience in dynamics

New technologies contribute to the learning process of scientific disciplines. In particular Physics learning may take advantage of these techniques by implementing experimental practices in simulation environments. Our presentation is made under the premise that computer simulations should not be used as substitutes for direct experience with physics apparatus. We are presenting here a set of two simulation based virtual laboratories to look into the empirical foundation of classical dynamics. The first practice is designed to revise the operational definition of inertial mass. The second practice proposes the determination of the dependence law of the interaction force between two cars on their distance separation. There are presented the experimental design and the results obtained in the implementation in a first Physics course at Universidad Tecnológica Nacional, Facultad Regional Córdoba, Argentina.publishedVersionFil: Ré, Miguel Ángel. Universidad Tecnológica Nacional. Facultad Regional Córdoba; Argentina.Fil: Ré, Miguel Ángel. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Giubergia, María Fernanda. Universidad Tecnológica Nacional. Facultad Regional Córdoba; Argentina.Otras Ciencias Física

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

AI-based teaching package for open channel flow on Internet

Author name used in this publication: Kwokwing Chau2003-2004 > Academic research: refereed > Publication in refereed journalAccepted ManuscriptPublishe

The global hydrology education resource

This article is a selective overview of a range of contemporary teaching resources currently available globally for university hydrology educators, with an emphasis on web-based resources. Major governmental and scientific organizations relevant to the promotion of hydrology teaching are briefly introduced. Selected online teaching materials are then overviewed, i.e. PowerPoint presentations, course materials, and multimedia. A range of websites offering free basic hydrology modelling software are mentioned, together with some data file sources which could be used for teaching. Websites offering a considerable range of general hydrology links are also noted, as are websites providing international and national data sets which might be incorporated into teaching exercises. Finally, some discussion is given on reference material for different modes of hydrology teaching, including laboratory and field exercises

NASA Center for Intelligent Robotic Systems for Space Exploration

NASA's program for the civilian exploration of space is a challenge to scientists and engineers to help maintain and further develop the United States' position of leadership in a focused sphere of space activity. Such an ambitious plan requires the contribution and further development of many scientific and technological fields. One research area essential for the success of these space exploration programs is Intelligent Robotic Systems. These systems represent a class of autonomous and semi-autonomous machines that can perform human-like functions with or without human interaction. They are fundamental for activities too hazardous for humans or too distant or complex for remote telemanipulation. To meet this challenge, Rensselaer Polytechnic Institute (RPI) has established an Engineering Research Center for Intelligent Robotic Systems for Space Exploration (CIRSSE). The Center was created with a five year $5.5 million grant from NASA submitted by a team of the Robotics and Automation Laboratories. The Robotics and Automation Laboratories of RPI are the result of the merger of the Robotics and Automation Laboratory of the Department of Electrical, Computer, and Systems Engineering (ECSE) and the Research Laboratory for Kinematics and Robotic Mechanisms of the Department of Mechanical Engineering, Aeronautical Engineering, and Mechanics (ME,AE,&M), in 1987. This report is an examination of the activities that are centered at CIRSSE

Preliminary Studies on the fluctuation of the biomass of sizefractionated zooplankton in sea grass bed of Pulau Tinggi, Malaysia

Zooplanktons biomass was extensively studied in the sea grass bed of Pulau Tinggi, Malaysia for six months. In 2015, sampling months were April, June, October, whereas in 2016, April, June, August were the sampling months. A cone shaped plankton net was used with 0.30 m mouth, 1.00 m length and 100 μm mesh size. The fractionation of zooplankton size was carried out in to >2000 μm (large), 501-2000 μm (medium) and <500 μm (small). Zooplankton was classified as copepods, larvaceans, chaetognaths, cnidarians, ctenophores, decapods and polychaetes. Copepods were categorized as Calanoida, Poecilostomatoida, Cyclopoida and Harpacticoida but identified as a total of 54 species, 26 genera and 19 families. We conclude that among the biomass of 3 size fractions; medium (36%) was dominant followed by large and small (32% each) throughout the study period

Prime indicators of current teaching methodologies and students’ perceptions in quantum physics

With the growing revolution in the education system, imparting quality education has become a priority for instructors and students in any educational institution. The challenge grows high when it comes to teaching advanced subjects like quantum physics. The present study considered the case study of the University of Rwanda College of Education. It investigated the impact of current teaching methodologies and teaching staff and students’ perceptions in quantum physics for a quality knowledge delivery system. It employed a quantitative method of data collection. About 300 students and ten lecturers participated in this study. Data obtained from this study were analyzed using descriptive quantitative analysis. Students suggested that multimedia tools in teaching and learning quantum physics can improve the understanding of concepts and help solve complex mathematical problems in quantum physics. Likewise, the teaching staff finds quantum physics more comprehensive and effective when appropriate multimedia tools are used. The investigation outcome is meant multimedia utilization can improve quantum physics’ teaching and learning experience at Rwanda high educational institutions