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First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes

Jaramillo-Botero, Andres and Nielsen, Robert and Abrol, Ravi and Su, Julius and Pascal, Tod and Mueller, Jonathan and Goddard, William A., III (2011) First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes. In: Multiscale Molecular Methods in Applied Chemistry. Topics in Current Chemistry. No.307. Springer , Berlin, pp. 1-42. ISBN 9783642249679.

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We expect that systematic and seamless computational upscaling and downscaling for modeling, predicting, or optimizing material and system properties and behavior with atomistic resolution will eventually be sufficiently accurate and practical that it will transform the mode of development in the materials, chemical, catalysis, and Pharma industries. However, despite truly dramatic progress in methods, software, and hardware, this goal remains elusive, particularly for systems that exhibit inherently complex chemistry under normal or extreme conditions of temperature, pressure, radiation, and others. We describe here some of the significant progress towards solving these problems via a general multiscale, multiparadigm strategy based on first-principles quantum mechanics (QM), and the development of breakthrough methods for treating reaction processes, excited electronic states, and weak bonding effects on the conformational dynamics of large-scale molecular systems. These methods have resulted directly from filling in the physical and chemical gaps in existing theoretical and computational models, within the multiscale, multiparadigm strategy. To illustrate the procedure we demonstrate the application and transferability of such methods on an ample set of challenging problems that span multiple fields, system length- and timescales, and that lay beyond the realm of existing computational or, in some case, experimental approaches, including understanding the solvation effects on the reactivity of organic and organometallic structures, predicting transmembrane protein structures, understanding carbon nanotube nucleation and growth, understanding the effects of electronic excitations in materials subjected to extreme conditions of temperature and pressure, following the dynamics and energetics of long-term conformational evolution of DNA macromolecules, and predicting the long-term mechanisms involved in enhancing the mechanical response of polymer-based hydrogels.

Item Type:Book Section
Related URLs:
URLURL TypeDescription
Jaramillo-Botero, Andres0000-0003-2844-0756
Nielsen, Robert0000-0002-7962-0186
Abrol, Ravi0000-0001-7333-6793
Pascal, Tod0000-0003-2096-1143
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2011 Springer-Verlag Berlin Heidelberg. Published online: 18 January 2011. The material on single shock Hugoniot is based upon work supported by the Department of Energy's National Nuclear Security Administration under Award Number DE-FC52-08NA28613. The material on hydrogel mechanics for tissue engineering scaffolding is based upon work supported by the National Science Foundation (CMMI 0727870). Any opinions, findings, and conclusions or recommendations expressed in this material arc those of the author/s and do not necessarily reflect the views of the National Science Foundation. The early developments of these multiscale multiparadigm methods were initiated with support by DOE under the ECUT program (Prog. Mgr. Minoo Dastoor) and continued DAPRA under the PROM and ONR programs (Prog. Mgr. Carey Swartz, Judah Goldwasser, and Steve Wax). Substantial support was provided by ARO-MURI, ONR-MURI, DURIP, and ASCI projects along with Chevron, Dow-Coming, Aventis, Asahi Kasei , Intel, PharmSelex, and many other industrial labs.
Funding AgencyGrant Number
Department of Energy (DOE) National Nuclear Security AdministrationDE-FC52-08NA28613
Army Research Office (ARO)UNSPECIFIED
Defense Advanced Research Projects Agency (DARPA)UNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
Subject Keywords:Multiscale modeling; Nanotube growth; Non-adiabatic molecular dynamics; Organometallic structures; Protein structure prediction; Reactive molecular dynamics
Series Name:Topics in Current Chemistry
Issue or Number:307
Record Number:CaltechAUTHORS:20111031-095200294
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:27515
Deposited By: Tony Diaz
Deposited On:01 Nov 2011 20:49
Last Modified:03 Oct 2019 03:24

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