Results 11 to 20 of about 32,414 (264)
Atomistic Simulations of Bicelle Mixtures [PDF]
Biophysical Journal, 2010 Mixtures of long- and short-tail phosphatidylcholine lipids are known to self-assemble into a variety of aggregates combining flat bilayerlike and curved micellelike features, commonly called bicelles. Atomistic simulations of bilayer ribbons and perforated bilayers containing dimyristoylphosphatidylcholine (DMPC, di-C(14) tails) and ...
Jiang, Yong, Wang, Hao, Kindt, James T.
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Atomistic Simulation of Creep in a Nanocrystal [PDF]
Physical Review Letters, 2010 We describe a method to simulate on macroscopic time scales the stress relaxation in an atomistic nanocrystal model under an imposed strain. Using a metadynamics algorithm for transition state pathway sampling we follow the full evolution of a classical anelastic relaxation event, with relaxation times governed by the nanoscale microstructure ...
Lau, Timothy T. +2 more
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Atomistic simulations of nanotube fracture [PDF]
Physical Review B, 2002 12 pages, PDF, submitted to Phy.
Belytschko, T +3 more
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ELECTRODE: An electrochemistry package for atomistic simulations
The Journal of Chemical Physics, 2022 Constant potential methods (CPMs) enable computationally efficient simulations of the solid–liquid interface at conducting electrodes in molecular dynamics. They have been successfully used, for example, to realistically model the behavior of ionic liquids or water-in-salt electrolytes in supercapacitors and batteries.
Ludwig J. V. Ahrens-Iwers +3 more
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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,
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Theory-based benchmarking of the blended force-based quasicontinuum method [PDF]
, 2014 We formulate an atomistic-to-continuum coupling method based on blending atomistic and continuum forces. Our precise choice of blending mechanism is informed by theoretical predictions. We present a range of numerical experiments studying the accuracy of
Luskin, Mitchell Barry +3 more
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Iterative methods for the force-based quasicontinuum approximation : analysis of a 1D model problem [PDF]
, 2011 Force-based atomistic-continuum hybrid methods are the only known pointwise consistent methods for coupling a general atomistic model to a finite-element continuum model.
Luskin, Mitchell Barry +7 more
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Hybrid continuum–molecular modelling of multiscale internal gas flows [PDF]
, 2013 We develop and apply an efficient multiscale method for simulating a large class of low-speed internal rarefied gas flows. The method is an extension of the hybrid atomistic–continuum approach proposed by Borg et al.
Reese, Jason M. +3 more
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Multiscale simulation of heat transfer in a rarefied gas [PDF]
, 2014 We present a new hybrid method for dilute gas flows that couples a continuum- fluid description to the direct simulation Monte Carlo (DSMC) technique.
Reese, Jason M. +9 more
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Linear stationary iterative methods for the force-based quasicontinuum approximation [PDF]
, 2012 Force-based multiphysics coupling methods have become popular since they provide a simple and efficient coupling mechanism, avoiding the difficulties in formulating and implementing a consistent coupling energy.
Luskin, Mitchell Barry +1 more
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