A2: Dynamically consistent coarse-grained models
This project aims at developing systematically coarse-grained (CG) models for molecular liquids and polymers that are chemically and thermodynamically transferable and retain dynamic consistency on long time scales. We consider CG models where CG beads typically represent 5-10 atoms. The treatment of friction and its associated thermal noise is crucial to capture the dynamics. We use statistical mechanics methods to derive dissipative particle dynamics friction functions for CG beads. In the next funding period, we will aim at achieving a better understanding of time-scale separation in relation to mapping. Envisioned applications include transport in polymer melts (permeation) and (electro)wetting dynamics at solid-liquid interfaces.
Conditional reversible work coarse-grained models with explicit electrostatics - An application to butylmethylimidazolium ionic liquids
J. Chem. Theory Comp. 15,
1187-1198
(2019);
doi:10.1021/acs.jctc.8b00881
Phase equilibria modeling with systematically coarse-grained models - A comparative study on state point transferability
J. Phys. Chem. B 123,
504-515
(2019);
doi:10.1021/acs.jpcb.8b07320
Bottom-up approach to represent dynamic properties in coarse-grained molecular simulations
J. Chem. Phys. 149,
244114
(2018);
doi:10.1063/1.5064369
Intrinsic conformational preferences and interactions in alpha-synuclein fibrils: Insights from molecular dynamics simulations
J. Chem. Theory Comp. 14,
3298-3310
(2018);
doi:10.1021/acs.jctc.8b00183
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
- vandervegtJASSU_@Mcsi.tu-darmstadt.de
- http://www.cpc.tu-darmstadt.de/cpc/