NDLI: The archetype-genome exemplar in molecular dynamics and continuum mechanics

Content Provider	Springer Nature Link
Author	Greene, M. Steven Li, Ying Chen, Wei Liu, Wing Kam
Copyright Year	2013
Abstract	We argue that mechanics and physics of solids rely on a fundamental exemplar: the apparent properties of a system depend on the building blocks that comprise it. Building blocks are referred to as archetypes and apparent system properties as the system genome. Three entities are of importance: the archetype properties, the conformation of archetypes, and the properties of interactions activated by that conformation. The combination of these entities into the system genome is called assembly. To show the utility of the archetype-genome exemplar, this work presents the mathematical ingredients and computational implementation of theories in solid mechanics that are (1) molecular and (2) continuum manifestations of the assembly process. Both coarse-grained molecular dynamics (CGMD) and the archetype-blending continuum (ABC) theories are formulated then applied to polymer nanocomposites (PNCs) to demonstrate the impact the components of the assembly triplet have on a material genome. CGMD simulations demonstrate the sensitivity of nanocomposite viscosities and diffusion coefficients to polymer chain types (archetype), polymer–nanoparticle interaction potentials (interaction), and the structural configuration (conformation) of dispersed nanoparticles. ABC simulations show the contributions of bulk polymer (archetype) properties, occluded region of bound rubber (interaction) properties, and microstructural binary images (conformation) to predictions of linear damping properties, the Payne effect, and localization/size effects in the same class of PNC material. The paper is light on mathematics. Instead, the focus is on the usefulness of the archetype-genome exemplar to predict system behavior inaccessible to classical theories by transitioning mechanics away from heuristic laws to mechanism-based ones. There are two core contributions of this research: (1) presentation of a fundamental axiom—the archetype-genome exemplar—to guide theory development in computational mechanics, and (2) demonstrations of its utility in modern theoretical realms: CGMD, and generalized continuum mechanics.
Starting Page	687
Ending Page	737
Page Count	51
File Format	PDF
ISSN	01787675
Journal	Computational Mechanics
Volume Number	53
Issue Number	4
e-ISSN	14320924
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2013-10-15
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Materials genome Archetype Coarse-graining Continuum mechanics Molecular dynamics Polymer Theoretical and Applied Mechanics Computational Science and Engineering Classical Continuum Physics
Content Type	Text
Resource Type	Article
Subject	Applied Mathematics Ocean Engineering Computational Theory and Mathematics Mechanical Engineering Computational Mechanics Computational Mathematics

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4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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