|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||BioNano Interfaces and Engineering Applications
||A New Approach to the Mechanics of DNA: Atoms-to-beam Homogenization
||Johannes Kalliauer, Gerhard Kahl, Stefan Scheiner, Christian Hellmich
|On-Site Speaker (Planned)
In order to quantify the deformation characteristics of DNA by means of terms such as “bending”, “stretching”, or “twisting”, we propose an upscaling (or homogenization) approach, spanning a new conceptual bridge from molecular dynamics to beam theory: We apply the principle of virtual power (PVP) to classical continuum beams subjected to stretching and twisting, as well as to atomic compounds represented as discrete systems of mass points in the framework of molecular dynamics. Equating virtual power densities associated with continuum and discrete representations provides atoms-to-beam homogenization rules. The forces acting on the atoms are derived from energy potentials associated with bond stretching, valence and torsion angle variations, as well as electrostatic and van der Waals interactions. The presented strategy reveals deformation-dependent conformational changes, as well as the experimentally known paradox of “stretching due to overwinding”.
Kalliauer, Kahl, Scheiner, Hellmich, J Mech Phys Sol 143, 104040, 2020.
||Mechanical Properties, Modeling and Simulation, Computational Materials Science & Engineering