publication . Article . 2015

Examining the Mechanical Equilibrium of Microscopic Stresses in Molecular Simulations.

Torres Sánchez, Alejandro; Vanegas, Juan Manuel; Arroyo Balaguer, Marino;
Open Access English
  • Published: 23 Jun 2015
  • Country: 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.
Subjects
free text keywords: Computer Science, Software Engineering, Engineering, Aerospace, Engineering, Biomedical, Engineering, Civil, Engineering, Industrial, Engineering, Manufacturing, Engineering, Marine, Engineering, Multidisciplinary, Engineering, Mechanical, Engineering, Ocean, :Matemàtiques i estadística::Matemàtica aplicada a les ciències [Àrees temàtiques de la UPC], Biomathematics, DYNAMICS SIMULATIONS, STATISTICAL-MECHANICS, PRESSURE, GRAPHENE, TENSOR, FLUIDS, DECOMPOSITION, EFFICIENT, STRENGTH, BILAYERS, Biologia -- Models matemàtics, :92 Biology and other natural sciences::92C Physiological, cellular and medical topics [Classificació AMS], Statistical physics, Statistical mechanics, Stress field, Physics, Mechanical equilibrium, law.invention, law
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publication . Article . 2015

Examining the Mechanical Equilibrium of Microscopic Stresses in Molecular Simulations.

Torres Sánchez, Alejandro; Vanegas, Juan Manuel; Arroyo Balaguer, Marino;