A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows [PDF]
, 2013 We propose a new hybrid algorithm for incompressible micro and nanoflows that applies to non-isothermal steady-state flows and does not require the calculation of the Irving–Kirkwood stress tensor or heat flux vector.
Reese, Jason M. +6 more
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Multiscale simulation strategies and mesoscale modelling of gas and liquid flows [PDF]
, 2009 This paper was presented at the 2nd Micro and Nano Flows Conference (MNF2009), which was held at Brunel University, West London, UK. The conference was organised by Brunel University and supported by the Institution of Mechanical Engineers, IPEM, the ...
2nd Micro and Nano Flows Conference (MNF2009) +2 more
core +6 more sources
Using Dimensionality Reduction to Analyze Protein Trajectories
Frontiers in Molecular Biosciences, 2019 In recent years the analysis of molecular dynamics trajectories using dimensionality reduction algorithms has become commonplace. These algorithms seek to find a low-dimensional representation of a trajectory that is, according to a well-defined ...
Gareth A. Tribello, Piero Gasparotto
doaj +1 more source
Model selection in atomistic simulation
The Journal of Chemical Physics, 2023 There are many atomistic simulation methods with very different costs, accuracies, transferabilities, and numbers of empirical parameters. I show how statistical model selection can compare these methods fairly, even when they are very different. These comparisons are also useful for developing new methods that balance cost and accuracy. As an example,
openaire +3 more sources
Nonconservative current-driven dynamics: beyond the nanoscale
Beilstein Journal of Nanotechnology, 2015 Long metallic nanowires combine crucial factors for nonconservative current-driven atomic motion. These systems have degenerate vibrational frequencies, clustered about a Kohn anomaly in the dispersion relation, that can couple under current to form ...
Brian Cunningham +2 more
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Nonconservative current-induced forces: A physical interpretation
Beilstein Journal of Nanotechnology, 2011 We give a physical interpretation of the recently demonstrated nonconservative nature of interatomic forces in current-carrying nanostructures. We start from the analytical expression for the curl of these forces, and evaluate it for a point defect in a ...
Tchavdar N. Todorov +3 more
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A priori error analysis of two force-based atomistic/continuum models of a periodic chain [PDF]
, 2011 The force-based quasicontinuum (QCF) approximation is a non-conservative atomistic/continuum hybrid model for the simulation of defects in crystals. We present an a priori error analysis of the QCF method, applied to a one-dimensional periodic chain ...
Makridakis , C. +9 more
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Atomistic-to-continuum coupling approximation of a one-dimensional toy model for density functional theory [PDF]
, 2013 We consider an atomistic model defined through an interaction field satisfying a variational principle and which can therefore be considered a toy model of (orbital-free) density functional theory.
Langwallner, Bernhard +2 more
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Analysis of an energy-based atomistic/continuum approximation of a vacancy in the 2D triangular lattice [PDF]
, 2013 We present an a priori error analysis of a practical energy based atomistic/continuum coupling method (A. V. Shapeev, Multiscale Model. Simul., 9(3):905-932, 2011) in two dimensions, for finite-range pair-potential interactions, in the presence of ...
Ortner, C. +2 more
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The spectrum of the force-based quasicontinuum operator for a homogeneous periodic chain [PDF]
, 2012 We show under general conditions that the linearized force-based quasicontinuum (QCF) operator has a real, positive spectrum. The spectrum is identical to that of the quasinonlocal quasicontinuum (QNL) operator in the case of second-neighbor interactions.
Ortner, C. +4 more
core +1 more source