Chapters collected from “The Virtual Conference on Chemistry and its Applications (VCCA-2021) – Research and Innovations in Chemical Sciences: Paving the Way Forward”. This conference was held in August 2021 and organized by the Computational Chemistry Group of the University of Mauritius. These peer-reviewed chapters offer insights into research on fundamental and applied chemistry with interdisciplinary subject matter.

Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modelling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.

This book describes the state-of-the-art research topics in theoretical materials science. It encompasses the computational methods and techniques which can advance more realistic calculations for understanding the physical principles in new growth methods of optoelectronic materials and related surface problems. These principles also govern the photonic, electronic, and structural properties of materials which are essential for device applications. They will also provide the crucial ingredients for the growth of future novel materials.

Integrated computational materials engineering (ICME) is an emerging discipline that can accelerate materials development and unify design and manufacturing. Developing ICME is a grand challenge that could provide significant economic benefit. To help develop a strategy for development of this new technology area, DOE and DoD asked the NRC to explore its benefits and promises, including the benefits of a comprehensive ICME capability; to establish a strategy for development and maintenance of an ICME infrastructure, and to make recommendations about how best to meet these opportunities. This book provides a vision for ICME, a review of case studies and lessons learned, an analysis of technological barriers, and an evaluation of ways to overcome cultural and organizational challenges to develop the discipline.

This volume presents the emerging applications of immersed boundary (IB) methods in computational mechanics and complex CFD calculations. It discusses formulations of different IB implementations and also demonstrates applications of these methods in a wide range of problems. It will be of special value to researchers and engineers as well as graduate students working on immersed boundary methods, specifically on recent developments and applications. The book can also be used as a supplementary textbook in advanced courses in computational fluid dynamics.

A unique and timely book providing an overview of both the methodologies and applications of computational materials design.

This publication examines the opportunities and challenges, for business and government, associated with technologies bringing about the “next production revolution”. These include a variety of digital technologies (e.g. the Internet of Things and advanced robotics), industrial...

This volume in the series brings together reknowned experts in the field to present the reader with an account of the latest developments in quantum mechanics, molecular dynamics, and the teaching of computational chemistry. There are so many developments in the field of computational chemistry that it is difficult to keep track of them. The series was established to review the high volume of developments in the field. Rather than create a traditional article, each author approaches a topic to enable the reader to understand and solve problems and locate key references quickly. Each article has tutorial value. An updated compendium of software for molecular modeling appears as an appendix as in previous volumes. To the editors' knowledge, this is the most complete listing of sources of software for computational chemistry anywhere.

“There is something fascinating about science. One gets such wholesale returns of conjecture out of such a tri?ing investment of fact. ” Mark Twain, Life on the Mississippi The challenges in succeeding with computational science are numerous and deeply a?ect all disciplines. NSF’s 2006 Blue Ribbon Panel of Simulation-Based 1 Engineering Science (SBES) states ‘researchers and educators [agree]: com- tational and simulation engineering sciences are fundamental to the security and welfare of the United States. . . We must overcome di?culties inherent in multiscale modeling, the development of next-generation algorithms, and the design. . . of dynamic data-driven application systems. . . We must determine better ways to integrate data-intensive computing, visualization, and simulation. - portantly,wemustoverhauloureducationalsystemtofostertheinterdisciplinary study. . . The payo?sformeeting these challengesareprofound. ’The International Conference on Computational Science 2009 (ICCS 2009) explored how com- tational sciences are not only advancing the traditional hard science disciplines, but also stretching beyond, with applications in the arts, humanities, media and all aspects of research. This interdisciplinary conference drew academic and industry leaders from a variety of ?elds, including physics, astronomy, mat- matics,music,digitalmedia,biologyandengineering. Theconferencealsohosted computer and computational scientists who are designing and building the - ber infrastructure necessary for next-generation computing. Discussions focused on innovative ways to collaborate and how computational science is changing the future of research. ICCS 2009: ‘Compute. Discover. Innovate. ’ was hosted by the Center for Computation and Technology at Louisiana State University in Baton Rouge.