From molecular dynamics to coarse self-similar solutions: A simple example using equation-free computation

L. Chen; P. G. Debenedetti; C. W. Gear; I. G. Kevrekidis

doi:10.1016/j.jnnfm.2003.12.007

From molecular dynamics to coarse self-similar solutions: A simple example using equation-free computation

L. Chen, P. G. Debenedetti, C. W. Gear, I. G. Kevrekidis

Research output: Contribution to journal › Article › peer-review

28 Scopus citations

Abstract

In the context of the recently developed "equation-free" approach to the computer-assisted analysis of complex systems, we illustrate the computation of coarsely self-similar solutions. Dynamic renormalization and fixed point algorithms for the macroscopic density dynamics are applied to the results of short bursts of appropriately initialized molecular dynamics in a simple diffusion simulation.The approach holds promise for locating coarse self-similar solutions and the corresponding exponents in a variety of multiscale computational contexts.

Original language	English (US)
Pages (from-to)	215-223
Number of pages	9
Journal	Journal of Non-Newtonian Fluid Mechanics
Volume	120
Issue number	1-3
DOIs	https://doi.org/10.1016/j.jnnfm.2003.12.007
State	Published - Jul 1 2004

All Science Journal Classification (ASJC) codes

General Chemical Engineering
General Materials Science
Condensed Matter Physics
Mechanical Engineering
Applied Mathematics

Keywords

Distribution function
Dynamic renormalization
Equation-free
Microscopic model

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10.1016/j.jnnfm.2003.12.007

Cite this

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abstract = "In the context of the recently developed {"}equation-free{"} approach to the computer-assisted analysis of complex systems, we illustrate the computation of coarsely self-similar solutions. Dynamic renormalization and fixed point algorithms for the macroscopic density dynamics are applied to the results of short bursts of appropriately initialized molecular dynamics in a simple diffusion simulation.The approach holds promise for locating coarse self-similar solutions and the corresponding exponents in a variety of multiscale computational contexts.",

keywords = "Distribution function, Dynamic renormalization, Equation-free, Microscopic model",

author = "L. Chen and Debenedetti, {P. G.} and Gear, {C. W.} and Kevrekidis, {I. G.}",

note = "Funding Information: This work was partially supported by AFOSR (Dynamics and Control) as well as an NSF/ITR grant. Discussions with Profs. P. Kevrekidis, C. Rowley, D.G. Aronson, S. Betelu and Dr. K. Lust are gratefully acknowledged. ",

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T1 - From molecular dynamics to coarse self-similar solutions

T2 - A simple example using equation-free computation

AU - Chen, L.

AU - Debenedetti, P. G.

AU - Gear, C. W.

AU - Kevrekidis, I. G.

N1 - Funding Information: This work was partially supported by AFOSR (Dynamics and Control) as well as an NSF/ITR grant. Discussions with Profs. P. Kevrekidis, C. Rowley, D.G. Aronson, S. Betelu and Dr. K. Lust are gratefully acknowledged.

PY - 2004/7/1

Y1 - 2004/7/1

N2 - In the context of the recently developed "equation-free" approach to the computer-assisted analysis of complex systems, we illustrate the computation of coarsely self-similar solutions. Dynamic renormalization and fixed point algorithms for the macroscopic density dynamics are applied to the results of short bursts of appropriately initialized molecular dynamics in a simple diffusion simulation.The approach holds promise for locating coarse self-similar solutions and the corresponding exponents in a variety of multiscale computational contexts.

AB - In the context of the recently developed "equation-free" approach to the computer-assisted analysis of complex systems, we illustrate the computation of coarsely self-similar solutions. Dynamic renormalization and fixed point algorithms for the macroscopic density dynamics are applied to the results of short bursts of appropriately initialized molecular dynamics in a simple diffusion simulation.The approach holds promise for locating coarse self-similar solutions and the corresponding exponents in a variety of multiscale computational contexts.

KW - Distribution function

KW - Dynamic renormalization

KW - Equation-free

KW - Microscopic model

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M3 - Article

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JO - Journal of Non-Newtonian Fluid Mechanics

JF - Journal of Non-Newtonian Fluid Mechanics

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ER -

From molecular dynamics to coarse self-similar solutions: A simple example using equation-free computation

Abstract

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