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Lectures on Molecular Dynamics Modeling of Materials

Lecture 3: simulation details and coarse grain approaches

This resource has a 7.9 Ranking

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Last 12 Months: updated 01 Aug, 2008
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Contributor(s) Alejandro Strachan
Purdue University, West Lafayette
Abstract The last presentation will describe simulation techniques to simulate materials under isothermal and isobaric conditions. We will also describe coarse grain or mesodynamical approaches (where mesoparticles describe groups of atoms) focusing on recent advances in theory that enable thermodynamically accurate simulations including the description of quantum effects in the thermal properties of high-frequency vibrational modes.
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NCN@Purdue Student Leadership Team, Network for Computational Nanotechnology, The Institute for Nanoelectronics and Computing
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  • Strachan, Alejandro (2008), "Lecture 3: simulation details and coarse grain approaches," http://www.nanohub.org/resources/3679/.

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Date posted 09 Jan, 2008
Time 02:30 PM, December 03, 2007
Location Potter 234 (Fu Room), Purdue University, West Lafayette, IN
Type Online Presentations
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  • 6.2 Ranking Courses Part of: Lectures on Molecular Dynamics Modeling of Materials

    Lectures on Molecular Dynamics Modeling of Materials

    Type Courses
    Contributor(s) Alejandro Strachan
    Date 09 Jan, 2008
    Avg. Rating 0.0 out of 5 stars  (0)
    Rate this

    Molecular dynamics simulations are playing an increasingly important role in many areas of science and engineering, from biology and pharmacy to nanoelectronics and structural materials. Recent breakthroughs in methodologies and in first principles-based interatomic potentials significantly …

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