Sven Rogge
@svenrogge.bsky.social
Associate Research Professor Ghent University * @ERC.europa.eu StG Grantee - STRAINSWITCH * Engineering Physicist * Co-president @JongeAcademie.bsky.social
Isn't that u the symmetrised infinitesimal strain, based on the second definition? I found this book (www.cambridge.org/core/books/c...) very instructive, and tried to put into MOF context here: books.rsc.org/books/edited... (although I didn't go into MC algorithms)
Continuum Mechanics and Thermodynamics
Cambridge Core - Mathematical Methods - Continuum Mechanics and Thermodynamics
www.cambridge.org
November 14, 2025 at 6:57 PM
Isn't that u the symmetrised infinitesimal strain, based on the second definition? I found this book (www.cambridge.org/core/books/c...) very instructive, and tried to put into MOF context here: books.rsc.org/books/edited... (although I didn't go into MC algorithms)
Hi FX, I did not read the paper in detail, but (i) wouldn't the goal to sample the constant-stress distribution as in the first equation of page 1199 limit the procedure to small elastic strains and (ii) does it actually impose a Cauchy stress (see, e.g., doi.org/10.1063/1.49...)?
Molecular dynamics at constant Cauchy stress
The Parrinello-Rahman algorithm for imposing a general state of stress in periodic molecular dynamics simulations is widely used in the literature and has been
doi.org
November 14, 2025 at 3:48 PM
Hi FX, I did not read the paper in detail, but (i) wouldn't the goal to sample the constant-stress distribution as in the first equation of page 1199 limit the procedure to small elastic strains and (ii) does it actually impose a Cauchy stress (see, e.g., doi.org/10.1063/1.49...)?