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Examining the mechanical equilibrium of microscopic stresses in molecular simulations
Torres Sánchez, Alejandro; Vanegas, Juan Manuel; Arroyo Balaguer, Marino
Universitat Politècnica de Catalunya. Departament de Matemàtica Aplicada III; Universitat Politècnica de Catalunya. LACÀN - Mètodes Numèrics en Ciències Aplicades i Enginyeria
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.
Award-winning
Àrees temàtiques de la UPC::Matemàtiques i estadística::Matemàtica aplicada a les ciències
Biomathematics
DYNAMICS SIMULATIONS
STATISTICAL-MECHANICS
PRESSURE
GRAPHENE
TENSOR
FLUIDS
DECOMPOSITION
EFFICIENT
STRENGTH
BILAYERS
Biologia -- Models matemàtics
Classificació AMS::92 Biology and other natural sciences::92C Physiological, cellular and medical topics
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
info:eu-repo/semantics/submittedVersion
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