Literature DB >> 20661319

Multiscaling for systems with a broad continuum of characteristic lengths and times: Structural transitions in nanocomposites.

S Pankavich, P Ortoleva.   

Abstract

The multiscale approach to N-body systems is generalized to address the broad continuum of long time and length scales associated with collective behaviors. A technique is developed based on the concept of an uncountable set of time variables and of order parameters (OPs) specifying major features of the system. We adopt this perspective as a natural extension of the commonly used discrete set of time scales and OPs which is practical when only a few, widely separated scales exist. The existence of a gap in the spectrum of time scales for such a system (under quasiequilibrium conditions) is used to introduce a continuous scaling and perform a multiscale analysis of the Liouville equation. A functional-differential Smoluchowski equation is derived for the stochastic dynamics of the continuum of Fourier component OPs. A continuum of spatially nonlocal Langevin equations for the OPs is also derived. The theory is demonstrated via the analysis of structural transitions in a composite material, as occurs for viral capsids and molecular circuits.

Entities:  

Year:  2010        PMID: 20661319      PMCID: PMC2909304          DOI: 10.1063/1.3420578

Source DB:  PubMed          Journal:  J Math Phys        ISSN: 0022-2488            Impact factor:   1.488


  7 in total

1.  New space warping method for the simulation of large-scale macromolecular conformational changes.

Authors:  Khuloud Jaqaman; Peter J Ortoleva
Journal:  J Comput Chem       Date:  2002-03       Impact factor: 3.376

2.  Nanoparticle dynamics: a multiscale analysis of the Liouville equation.

Authors:  Peter J Ortoleva
Journal:  J Phys Chem B       Date:  2005-11-17       Impact factor: 2.991

3.  Viral structural transitions: an all-atom multiscale theory.

Authors:  Yinglong Miao; Peter J Ortoleva
Journal:  J Chem Phys       Date:  2006-12-07       Impact factor: 3.488

4.  All-atom multiscaling and new ensembles for dynamical nanoparticles.

Authors:  Yinglong Miao; Peter Ortoleva
Journal:  J Chem Phys       Date:  2006-07-28       Impact factor: 3.488

5.  Self-assembly of nanocomponents into composite structures: derivation and simulation of Langevin equations.

Authors:  S Pankavich; Z Shreif; Y Miao; P Ortoleva
Journal:  J Chem Phys       Date:  2009-05-21       Impact factor: 3.488

6.  Stochastic dynamics of bionanosystems: Multiscale analysis and specialized ensembles.

Authors:  S Pankavich; Y Miao; J Ortoleva; Z Shreif; P Ortoleva
Journal:  J Chem Phys       Date:  2008-06-21       Impact factor: 3.488

7.  Molecular dynamics/order parameter extrapolation for bionanosystem simulations.

Authors:  Yinglong Miao; Peter J Ortoleva
Journal:  J Comput Chem       Date:  2009-02       Impact factor: 3.376

  7 in total
  6 in total

1.  Order parameters for macromolecules: application to multiscale simulation.

Authors:  A Singharoy; S Cheluvaraja; P Ortoleva
Journal:  J Chem Phys       Date:  2011-01-28       Impact factor: 3.488

2.  Discovering free energy basins for macromolecular systems via guided multiscale simulation.

Authors:  Yuriy V Sereda; Abhishek B Singharoy; Martin F Jarrold; Peter J Ortoleva
Journal:  J Phys Chem B       Date:  2012-03-30       Impact factor: 2.991

3.  Nanosystem self-assembly pathways discovered via all-atom multiscale analysis.

Authors:  Stephen D Pankavich; Peter J Ortoleva
Journal:  J Phys Chem B       Date:  2012-03-21       Impact factor: 2.991

4.  Variational methods for time-dependent classical many-particle systems.

Authors:  Yuriy V Sereda; Peter J Ortoleva
Journal:  Physica A       Date:  2013-02-15       Impact factor: 3.263

5.  Hierarchical Multiscale Modeling of Macromolecules and their Assemblies.

Authors:  P Ortoleva; A Singharoy; S Pankavich
Journal:  Soft Matter       Date:  2013-04-28       Impact factor: 3.679

Review 6.  Exploiting virus-like particles as innovative vaccines against emerging viral infections.

Authors:  Hotcherl Jeong; Baik Lin Seong
Journal:  J Microbiol       Date:  2017-02-28       Impact factor: 3.422

  6 in total

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