Computational Chemistry Roadmap Summary
An electronic copy of the roadmap can be downloaded (PDF 1.7 MB) Download Adobe Reader.
Background
A series of workshops were held to identify problems with existing computational packages and challenges faced by the chemical process industry in modeling specific chemical systems. The Council of Chemical Research (CCR) lead the effort with support from industry and the Department of Energy's Office of Industrial Technologies (OIT). Representatives attended the workshops from the chemical, petroleum, and computer (both software and hardware) industries, industry trade organizations, federal agencies, and the national laboratories. The Computational Chemistry Roadmap presents the priorities identified by workshop participants.
Vision Linkage
Computational chemistry is an enabling technology that was identified as a critical R&D area in Vision 2020. Computational technologies are embodied in nearly every aspect of chemical research, development, design and manufacture. The computational chemistry focus, here, includes: 1) computational molecular science involving models of chemical systems at the molecular and atomistic level, as well as predictions of quantum effects and 2) process modeling and simulation, which builds on molecular models to construct macro-scale models of complete chemical processes.
Goals
- Increase speed of performance by 218 or 300,000
- Quantum scale — achieve 0.2 kcal/mole accuracy for 20-30 heavy atom systems, and 1-2 kcal/mole accuracy for larger systems
- Atomistic scale — routinely address systems of 1 million atoms/1000 angstroms
- Meso scale — predict continuum properties on scales as large as 10,000 nanometers with accuracy similar to atomistic level calculations
Priority R&D Needs
- Create improved methods with better quantum scaling (e.g., better correlation)
- Design more general expert systems for quantum scaling with user query capability and optimized computing
- Develop modular, extendable force fields for atomistic scaling
- Develop software solution for atomistic scaling of time dimension (handling of complexity)
- Support strong collaboration between theoreticians and experimentalists to validate meso scale theories
- Develop complete THM methods for potentials that are valid between quantum mechanic and atomistic scales and between atomistic and meso scale
- Disseminate information on demonstrated success stories