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Examining the mechanical equilibrium of microscopic stresses in molecular simulationsAward-winning

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10.1103/PhysRevLett.114.258102
 
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hdl:2117/76676

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Torres Sánchez, AlejandroMés informacióMés informació
Vanegas, Juan Manuel
Arroyo Balaguer, MarinoMés informacióMés informacióMés informació
Document typeArticle
Defense date2015-06-23
Rights accessRestricted access - publisher's policy
Attribution-NonCommercial-NoDerivs 3.0 Spain
Except where otherwise noted, content on this work is licensed under a Creative Commons license : Attribution-NonCommercial-NoDerivs 3.0 Spain
Abstract
The microscopic stress field provides a unique connection between atomistic simulations and mechanics at the nanoscale. However, its definition remains ambiguous. Rather than a mere theoretical preoccupation, we show that this fact acutely manifests itself in local stress calculations of defective graphene, lipid bilayers, and fibrous proteins. We find that popular definitions of the microscopic stress violate the continuum statements of mechanical equilibrium, and we propose an unambiguous and physically sound definition.
CitationTorres, A., Venegas, J., Arroyo, M. Examining the mechanical equilibrium of microscopic stresses in molecular simulations. "Physical review letters", 23 Juny 2015, núm. 25, p. 258102-1-258102-5. 
Award-winningAward-winning
URIhttp://hdl.handle.net/2117/76676
DOI10.1103/PhysRevLett.114.258102
ISSN0031-9007
Publisher versionhttp://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.258102
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  • Departament de Matemàtiques - Articles de revista [2.895]
  • LaCàN - Mètodes Numèrics en Ciències Aplicades i Enginyeria - Articles de revista [551]
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