Mathematics- and Computation-Enabled Materials Discovery
Abstract
A symposium was held on May 20, 2015 in the Center for Engineering Concepts Development, Department of Mechanical Engineering at the University of Maryland to take a retrospective look at some of the most prominent science and engineering software and codes (SESC) used today to discover and design materials. Significant lessons can be learned, both scientifically and programmatically, from the experiences of the people and programs that have produced some of the present-day de facto infrastructure. Invited speakers were requested to speak on their current research interests, the experiences of the SESC capability they had a hand in developing and, in particular, the technical and programmatic challenges they overcame. Questions they were requested to answer included: a) Identify the major periods in the life of the SESC? b) How did stakeholders change as developments matured? c) How did the teams and workforce change? d) Are some challenges unique to your sector (government, academia, industry)? e) What are the greatest virtues and worst threats? f) What is the intellectual property and which models for protection work? The primary findings include: ¥ The SESC life cycle is nonlinear. Related efforts can therefore be difficult to classify clearly as fundamental or applied research using existing taxonomy. ¥ Performers, or the developers of SESCs, stretch across varied sectors. No clear sector exclusively performs basic or applied (or beyond) research. ¥ Stakeholders are diverse and can be well-defined as a function of the development maturity of the SESC. Due to the nonlinear life cycle, stakeholders cannot be statically defined. ¥ Sectors (government, academia, business) have strengths and weaknesses that are under-defined. Some strengths are under-utilized. ¥ The transition from Òalgorithmic ideasÓ to de facto infrastructure is not evident in less than 10 years. ¥ Open source licensing is a means to protect IP. But serves large, complex SESC efforts best and may make potential privatization difficult in the future. Speakers were selected for their acknowledged contributions to recent SESCs that may be considered a part of todayÕs infrastructure for materials discovery and innovation. The invited speakers (and their presented efforts) included: Douglass Post (DoD CREATE), Robert J. Harrison (NWCHEM), Gerhard Klimeck (NEMO & nanoHUB), Michael Mehl (NRL-TB), Steve Plimpton (LAMMPS), A. (Tom) Arsenlis (ParaDIS), Stefano Curtarolo (AFLOW), Rose McCallen (ALE3D), and Tom McGrath (DYSMAS). Additional speakers were also invited that included distinguished faculty and scientists from the University of Maryland and government laboratories located near the University of Maryland who attested to the value of these and other SESC capabilities.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jan 30, 2017
- Source ID
- W911NF1510111
Entities
People
- Peter W Chung
Organizations
- Army Contracting Command
- United States Army
- University of Maryland