71 research outputs found
Cloud computing in nanoHUB powering education and research
No full textMiniMol is a minimal molecular statics (MS) and molecular dynamics (MD) program accompanying the book “Modeling Materials: Continuum, Atomistic and Multiscale Techniques” by Ellad B. Tadmor and Ronald E. Miller, Cambridge University Press, 2011. In MS mode, the program performs energy minimization using a conjugate gradient minimization. In MD mode, it can perform dynamical simulations at constant energy or constant temperature using a velocity rescaling, Nose–Hoover or Langevin thermostat. MiniMol is compliant with the Knowledgebase of Interatomic Models (KIM) application programming interface. This means MiniMol can be seamlessly run with any KIM-compliant interatomic model (potential) stored within the OpenKIM repository (http://openkim.org). KIM is a major NSF-funded effort to improve the reliability, gage the accuracy, and enhance the portability of empirical interatomic potentials
Data supporting Holey Substrate-Directed Strain Pattering in Bilayer MoS2
No full textAll TEM images are in .dm3 or .tif file formats, which can be accessed by Gatan DigitalMicrograph software. The AFM data showing topographic mapping were provided in .gwy and .txt file formats. Detailed description of the simulation data is provided in a readme file.This data set contains transmission electron microscopy (TEM), atomic force microscopy (AFM), and atomistic simulation data supporting "Holey Substrate-Directed Strain Pattering in Bilayer MoS2" manuscript cited in referenced by.National Science Foundation through the University of Minnesota MRSEC under Award Number DMR-2011401National Science Foundation under Grant No. DMR-1654318the Army Research Office (W911NF-14-1-0247) under the MURI programNSF through the UMN MRSEC program under Award Number DMR-2011401Louise T. Dosdall FellowshipZhang, Yichao; Choi, Moon-Ki; Haugstad, Greg; Tadmor, Ellad B; Flannigan, David J. (2021). Data supporting Holey Substrate-Directed Strain Pattering in Bilayer MoS2. Retrieved from the University Digital Conservancy, https://doi.org/10.13020/14jz-pj24
From electrons to finite elements: A concurrent multiscale approach for metals
No full textWe present a multiscale modeling approach that concurrently couples quantum-mechanical, classical atomistic, and continuum mechanical simulations in a unified fashion for metals. This approach is particularly useful for systems where chemical interactions in a small region can affect the macroscopic properties of a material. We discuss how the coupling across different scales can be accomplished efficiently, and we apply the method to multiscale simulations of an edge dislocation in aluminum in the absence and presence of H impurities.Physical Review B 73(2), 024108. (2006)2469-995
Removing artificial Kapitza effects from bulk thermal conductivity calculations in direct molecular dynamics
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