Information and Communications Challenges for the Chemical Sciences in the 21st Century (2003) / Chapter Skim
Currently Skimming:
Appendix G: Reports from Breakout Session Groups
Appendix G: Reports from Breakout Session Groups
Pages 185-195
The Chapter Skim interface presents what we've algorithmically identified as the most significant single chunk of text within every page in the chapter.
Select key terms on the right to highlight them within pages of the chapter.
From page 185... ...
The committee has attempted in this report to integrate the information gathered in the breakout sessions and to use it as the basis for the findings contained herein. When the breakout groups reported votes for prioritizing their conclusions, the votes are shown parenthetically in this section.
|
From page 186... ...
Breneman DISCOVERY What major discoveries or advances related to information and communications have been made in the chemical sciences during the last several decades? Red Group Report Prioritized List: Analytical instrumentation and data visualization (11)
|
From page 187... ...
Synthesis, design, and processing of new materials Computer-Aided Drug Design QSAR, molecular modeling Numerical Simulation of Complex Chemical Processes Involving Reaction Transport Ozone layer, combustion, atmospheric chemistry, chemical vapor deposition Process Simulation, Optimization, and Control Supply-chain optimization, plant design, and remote control of plants Green Group Report Electronic Structure Theory (9) Common language of electronic structure theory, validating density functional theory, standardization of Gaussian basis sets, semiempirical methods, B3LYP functional (Becke's three-parameter hybrid functional using the LYP correlation functional)
|
From page 188... ...
, kinetics from first-principles rate constants, stochastic simulation theory Potential Functions and Sampling Methods (4) Monte Carlo and molecular dynamics for statistical thermodynamics, potential energy functions and applications, discovery of applicability of potential energy functions, reactive empirical bond order potentials Data-Driven Screening (2)
|
From page 189... ...
Multiscale Modeling (17) Incorporates all length scales, important in all disciplines; examples include modeling of a cell, process engineering, climate modeling, brain modeling, environment modeling, combustion Data Analysis and Visualization (6)
|
From page 190... ...
: computational science and mathematics; environmental science; biology; physics; materials science and engineering; earth sciences CHALLENGES What are the information and communications grand challenges in the chemi cat sciences and engineering?
|
From page 191... ...
Simulating complex systems, cell, combustion, polyelectrolytes and complex fluids, atmospheres, hydrogeology, catalysts under industrial conditions, drug design, protein-DNA interactions, protein-protein, RNA folding, protein folding, metabolic networks, conformational sampling Knowledge Issues Knowledge database and intelligent agents; assimilating sensor-measurement-information data, data exchange standards (XML, etch; representation of uncertainties in databases, building and supporting physical property archives (NIST, Webbook, etch; collaborative environments Methodology Issues Model-based experimental design, long time scale dynamics, virtual measurements, force field validation and robustness, quantum dynamics, dispersion, excited states Systems Approaches to Complex Problems Intelligent and distributed databases (the "chemistry Google") , next-genera
|
From page 192... ...
Accurate free-energy calculation of medium size molecules (3) Green Group Report Molecularly Based Modeling Electronic structure methods for 104+ atoms, binding energies in arbitrarily complex materials, molecular processes in complex environments, computational tools to study chemical reactions (first principles, limits of statistical reaction rate theories)
|
From page 193... ...
Yellow-Red Group Report Topics To Be Addressed Teaching, research, equipment, codes and software, facilities, personnel Teaching-Related Infrastructure Issues Computational chemistry courses, interdisciplinary computational science courses, software engineering (not just programming) , test problems and design case studies, support for software maintenance, modeling- and simulation-based courses; top two issues: modeling-and-simulation course, and mathematics training Research-Related Infrastructure Issues Multiscale modeling algorithms, representation and treatment of uncertainties, standard test cases (software, experiments)
|
From page 194... ...
, open source, code and data warehouses, component architectures, interoperability, security; top two issues: component architectures and open source code Personnel Related-Infrastructure Issues Poor computer and software engineering skill levels of incoming students, tenure and promotion of interdisciplinary people, training of chemists with chemical engineering concepts, people in the pipeline, attracting interest of computer science community; top two issues: tenure and promotion of inter-disciplinary people, and people in the pipeline Green-Red Group Report What Parts Are Working? Commercial software companies serving this area: computational chemistry, chemical processes Chemist-chemical engineer collaboration works well where it exists Modern programming tools have speeded code development Networking: Internet high-speed connectivity What Parts Are Not Working ?
|
From page 195... ...
, commonality in understanding and language between users and nonusers How Can Community Assure Reliability, Availability, and Maintenance of Codes ? Recognize contributions of coders, support full life cycle of codes, agencies should fund code development and maintenance as part of grants, demonstrate value of simulation codes, funding incentives for cross-disciplinary software creation
|
Key Terms
This material may be derived from roughly machine-read images, and so is provided only to facilitate research.
More
information on Chapter Skim is available.