Quantum–Continuum Coupling with Application to Adhesive Systems

Quantum–Continuum Coupling with Application to Adhesive Systems

This multi-disciplinary project makes a first step towards the construction of efficient multiscale methodologies bridging directly quantum mechanics to continuum mechanics for describing adhesive phenomena in complex interfaces. Adhesive phenomena are ubiquitous throughout physical, chemical, and biological systems, and their accurate description basedon quantum-mechanical first principles would have both scientific and technological impact. This work will deliver the first simulations of adhesive systems involving thousands of atoms over scales of practical interest for engineering, accounting for important effects which have so far remained impossible to address. The main output of this project will be a new approach to multiscale computational simulations reconciling accuracy with computational tractability, with which we hope to better understand existing and guide future experimental and modelling endeavors.

FNR funding: https://www.fnr.lu/projects/quantum-continuum-coupling-with-application-toadhesive-systems/

[1]  Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data, Alexandre Tkatchenko and Matthias Scheffler, Phys. Rev. Lett. 102, 07300 https://doi.org/10.1103/PhysRevLett.102.073005.

[2] Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem, Alexandre Tkatchenko, Alberto Ambrosetti and Robert A DiStasio Jr; J. Chem. Phys. 138, 074106 (2013); https://doi.org/10.1063/1.4789814.

[3] Wavelike charge density fluctuations and van der Waals interactions at the nanoscale, Alberto AmbrosettiNicola Ferri, Robert A. DiStasio Jr. and Alexandre Tkatchenko, Science 2016, Vol. 351, Issue 6278, pp. 1171-1176, 10.1126/science.aae0509.