A2: Dynamically consistent coarse-grained models
This project is concerned with the development of dynamically consistent coarse-grained models for soft matter systems, including molecular liquids, polymer-solvent mixtures and polymer blends. We apply statistical mechanics methods to derive dissipative particle dynamics friction functions for coarse-grained bead collisions, the amplitudes and spatial variations of which will be related to the dynamic speed up observed in coarse-grained molecular dynamics simulations. The ultimate goal is to arrive at a consistent, coarse-grained modelling of dynamics under equilibrium and non-equilibrium conditions.
Conditional Reversible Work Coarse-Grained Models of Molecular Liquids with Coulomb Electrostatics – A Proof of Concept Study on Weakly Polar Organic Molecules
Journal of Chemical Theory and Computation 13 (12),
6158-6166
(2017);
doi:10.1021/acs.jctc.7b00611
Evaluation of mapping schemes for systematic coarse graining of higher alkanes
Physical Chemistry Chemical Physics 19 (34),
23034-23042
(2017);
doi:10.1039/c7cp03926c
Study of Hydrophobic Clustering in Partially Sulfonated Polystyrene Solutions with a Systematic Coarse-Grained Model
Macromolecules 49 (19),
7571-7580
(2016);
doi:10.1021/acs.macromol.6b01132
Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method
The Journal of Chemical Physics 143 (24),
243135
(2015);
doi:10.1063/1.4936253
Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method
The Journal of Chemical Physics 141 (22),
224109
(2014);
doi:10.1063/1.4903454
Contact
- Prof. Dr. Nico van der Vegt
- Institut für Physikalische Chemie
- Technische Universität Darmstadt
- Alarich-Weiss-Straße 10
- D-64287 Darmstadt
- Tel: +49 6151 16 4356
- Fax: +49 6151 16 2048
- vandervegtOuC@URHYkFLcsi.tu-darmstadt.de
- http://www.cpc.tu-darmstadt.de/cpc/