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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 of Molecular Liquids with Coulomb Electrostatics – A Proof of Concept Study on Weakly Polar Organic Molecules
Gregor Deichmann, Nico F. A. van der Vegt
Journal of Chemical Theory and Computation 13 (12), 6158-6166 (2017);

Evaluation of mapping schemes for systematic coarse graining of higher alkanes
Marco Dallavalle, Nico F. A. van der Vegt
Physical Chemistry Chemical Physics 19 (34), 23034-23042 (2017);

Study of Hydrophobic Clustering in Partially Sulfonated Polystyrene Solutions with a Systematic Coarse-Grained Model
Ran Zhang, Nico F. A. van der Vegt
Macromolecules 49 (19), 7571-7580 (2016);

Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method
Vikram Reddy Ardham, Gregor Deichmann, Nico F. A. van der Vegt, Frédéric Leroy
The Journal of Chemical Physics 143 (24), 243135 (2015);

Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method
Gregor Deichmann, Valentina Marcon, Nico F. A. van der Vegt
The Journal of Chemical Physics 141 (22), 224109 (2014);


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