scholarly journals Grain size effects on nanocutting behaviour modelling based on molecular dynamics simulations

2021 ◽  
Vol 540 ◽  
pp. 148291
Author(s):  
Michail Papanikolaou ◽  
Konstantinos Salonitis
Keyword(s):  
Molecular Dynamics ◽  
Grain Size ◽  
Molecular Dynamics Simulations ◽  
Size Effects ◽  
Behaviour Modelling ◽  
Dynamics Simulations ◽  
Grain Size Effects

scholarly journals Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations

Nano Letters ◽  
2017 ◽  
Vol 17 (10) ◽  
pp. 5919-5924 ◽  
Author(s):  
Zheyong Fan ◽  
Petri Hirvonen ◽  
Luiz Felipe C. Pereira ◽  
Mikko M. Ervasti ◽  
Ken R. Elder ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Grain Size ◽  
Molecular Dynamics Simulations ◽  
Thermal Transport ◽  
Large Scale ◽  
Size Scaling ◽  
Dynamics Simulations ◽  
Bimodal Grain Size

Investigation of Finite System-Size Effects in Molecular Dynamics Simulations of Lipid Bilayers

2006 ◽  
Vol 110 (47) ◽  
pp. 24157-24164 ◽  
Author(s):  
Francisco Castro-Román ◽  
Ryan W. Benz ◽  
Stephen H. White ◽  
Douglas J. Tobias
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
Size Effects ◽  
System Size ◽  
Finite System ◽  
Dynamics Simulations

scholarly journals Comment on ‘Response to comment on ‘Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size’’

2019 ◽  
Author(s):  
Vytautas Gapsys ◽  
Bert L. de Groot
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Size Effects ◽  
Additional Data ◽  
Md Simulations ◽  
Human Hemoglobin ◽  
Dynamics Simulations

AbstractWe recently expressed three major concerns about a 2018 article of El Hage et al. about a claimed effect of the box size in molecular dynamics simulations of hemoglobin. In the response of the authors to our comment, none of these concerns have been addressed, yet the authors maintain their original conclusions. Here, we challenge those conclusions and provide additional data that reestablish our original concerns. In addition, we identified six additional flaws in the response from El Hage et al. as well as a number of technical concerns about the presented simulations and analyses. Taken together, we conclude that there is no basis to support the hypothesis of significant box size effects in MD simulations for the studied systems in the examined range.

Grain-size dependence of mechanical properties in polycrystalline boron-nitride: a computational study

2015 ◽  
Vol 17 (34) ◽  
pp. 21894-21901 ◽  
Author(s):  
Matthew Becton ◽  
Xianqiao Wang
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Grain Size ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Failure Mechanism ◽  
Size Dependence ◽  
Computational Study ◽  
Grain Sizes ◽  
Dynamics Simulations

Molecular dynamics simulations are performed to investigate the mechanical properties and failure mechanism of polycrystalline boron nitride sheet with various grain sizes.

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