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Examining the mechanical equilibrium of microscopic stresses in molecular simulations
dc.contributor.author | Torres Sánchez, Alejandro |
dc.contributor.author | Vanegas, Juan Manuel |
dc.contributor.author | Arroyo Balaguer, Marino |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Matemàtica Aplicada III |
dc.date.accessioned | 2015-09-08T09:59:19Z |
dc.date.created | 2015-06-23 |
dc.date.issued | 2015-06-23 |
dc.identifier.citation | Torres, 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. |
dc.identifier.issn | 0031-9007 |
dc.identifier.uri | http://hdl.handle.net/2117/76676 |
dc.description.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. |
dc.language.iso | eng |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Matemàtiques i estadística::Matemàtica aplicada a les ciències |
dc.subject.lcsh | Biomathematics |
dc.subject.other | DYNAMICS SIMULATIONS |
dc.subject.other | STATISTICAL-MECHANICS |
dc.subject.other | PRESSURE |
dc.subject.other | GRAPHENE |
dc.subject.other | TENSOR |
dc.subject.other | FLUIDS |
dc.subject.other | DECOMPOSITION |
dc.subject.other | EFFICIENT |
dc.subject.other | STRENGTH |
dc.subject.other | BILAYERS |
dc.title | Examining the mechanical equilibrium of microscopic stresses in molecular simulations |
dc.type | Article |
dc.subject.lemac | Biologia -- Models matemàtics |
dc.contributor.group | Universitat Politècnica de Catalunya. LACÀN - Mètodes Numèrics en Ciències Aplicades i Enginyeria |
dc.identifier.doi | 10.1103/PhysRevLett.114.258102 |
dc.description.awardwinning | Award-winning |
dc.subject.ams | Classificació AMS::92 Biology and other natural sciences::92C Physiological, cellular and medical topics |
dc.relation.publisherversion | http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.258102 |
dc.rights.access | Restricted access - publisher's policy |
local.identifier.drac | 16696265 |
dc.description.version | Postprint (author’s final draft) |
dc.date.lift | 10000-01-01 |
local.citation.author | Torres, A.; Venegas, J.; Arroyo, M. |
local.citation.publicationName | Physical review letters |
local.citation.volume | 114 |
local.citation.number | 25 |
local.citation.startingPage | 258102-1 |
local.citation.endingPage | 258102-5 |
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