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Coarse-Grained and Hybrid Simulations of Nanostructures

Encyclopedia of Nanotechnology

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Synonyms

Mesoscopic simulations; Multiscale simulations

Definition

In computational chemistry coarse-grained (CG) models are defined as molecular models where some details (i.e., degrees of freedom) of the original chemical structure have been removed. The resulting models are a coarser description of the chemical systems compared with the original ones and can then be used to perform either molecular dynamics or Monte Carlo simulations [1]. The reduction of the models’ degrees of freedom enables the simulation of systems whose size is comparable with that of the experimental ones and the timescale spanned by these simulations can reach microseconds.

Overview

Computer modeling is a powerful technique to gain molecular level details of chemical systems under different physical conditions and enables to relate macroscopic observations with changes in the chemical and physical state of the system. However, all modeling techniques rely on computer hardware, and therefore their use is...

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Authors and Affiliations

  1. School of Chemical Engineering and Analytical Science, The University of Manchester, Oxford Rd, M13 9PL, Manchester, UK

    Richard Gowers & Paola Carbone

Authors
  1. Richard Gowers
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  2. Paola Carbone
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Corresponding author

Correspondence to Richard Gowers .

Editor information

Editors and Affiliations

  1. Biomimetics (NLB²), Ohio State University Nanoprobe Lab. for Bio- & Nanotechnology, Columbus, Ohio, USA

    Bharat Bhushan

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Gowers, R., Carbone, P. (2015). Coarse-Grained and Hybrid Simulations of Nanostructures. In: Bhushan, B. (eds) Encyclopedia of Nanotechnology. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-6178-0_100940-1

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  • DOI: https://doi.org/10.1007/978-94-007-6178-0_100940-1

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  • Online ISBN: 978-94-007-6178-0

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Chapter history

  1. Latest

    Coarse-Grained and Hybrid Simulations of Nanostructures
    Published:
    26 December 2015

    DOI: https://doi.org/10.1007/978-94-007-6178-0_100940-2

  2. Original

    Coarse-Grained and Hybrid Simulations of Nanostructures
    Published:
    14 May 2015

    DOI: https://doi.org/10.1007/978-94-007-6178-0_100940-1

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