Examining the Mechanical Equilibrium of Microscopic Stresses in Molecular Simulations

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 g...

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Veröffentlicht in:	Physical review letters 2015-06, Vol.114 (25), p.258102-258102, Article 258102
Hauptverfasser:	Torres-Sánchez, Alejandro, Vanegas, Juan M, Arroyo, Marino
Format:	Artikel
Sprache:	eng
Schlagworte:	92 Biology and other natural sciences 92C Physiological, cellular and medical topics BILAYERS Biologia Biomathematics Classificació AMS Continuums DECOMPOSITION DYNAMICS SIMULATIONS EFFICIENT FLUIDS GRAPHENE Lipids Matemàtica aplicada a les ciències Matemàtiques i estadística Mathematical analysis Models matemàtics Nanostructure PRESSURE Simulation Sound STATISTICAL-MECHANICS STRENGTH Stresses TENSOR Àrees temàtiques de la UPC
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creator	Torres-Sánchez, Alejandro Vanegas, Juan M Arroyo, Marino
description	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.
doi_str_mv	10.1103/physrevlett.114.258102
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subjects	92 Biology and other natural sciences 92C Physiological, cellular and medical topics BILAYERS Biologia Biomathematics Classificació AMS Continuums DECOMPOSITION DYNAMICS SIMULATIONS EFFICIENT FLUIDS GRAPHENE Lipids Matemàtica aplicada a les ciències Matemàtiques i estadística Mathematical analysis Models matemàtics Nanostructure PRESSURE Simulation Sound STATISTICAL-MECHANICS STRENGTH Stresses TENSOR Àrees temàtiques de la UPC
title	Examining the Mechanical Equilibrium of Microscopic Stresses in Molecular Simulations
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