Modeling and prediction of supramolecular complexes for the design of novel materials
(A09*)
Subject Area
Chemical and Thermal Process Engineering
Term
from 2015 to 2018
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 17546514
In this project supramolecular complexes will be studied using molecular dynamics simulations, especially by means of free-energy calculations. The development of supramolecular materials is currently driven through experiments whereas the computer-aided design requires understanding of the intermolecular interactions. The objective of the project is the analysis of the thermodynamic and kinetic properties of supramolecular complexes, the prediction of phase behavior and of the solvent influence as well as the assessment of various methods to calculate free energies.
DFG Programme
Collaborative Research Centres
