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.

Cross-correlation corrected friction in (generalized) Langevin models
Viktor Klippenstein, Nico F. A. van der Vegt
The Journal of Chemical Physics 154 (19), 191102 (2021);
doi:10.1063/5.0049324

Introducing Memory in Coarse-Grained Molecular Simulations
Viktor Klippenstein, Madhusmita Tripathy, Gerhard Jung, Friederike Schmid, Nico F. A. van der Vegt
The Journal of Physical Chemistry B 125 (19), 4931-4954 (2021);
doi:10.1021/acs.jpcb.1c01120

Characterizing Polymer Hydration Shell Compressibilities with the Small-System Method
Madhusmita Tripathy, Swaminath Bharadwaj, Shadrack Jabes B., Nico F. A. van der Vegt
Nanomaterials 10 (8), 1460 (2020);
doi:10.3390/nano10081460

Conditional reversible work coarse-grained models with explicit electrostatics - An application to butylmethylimidazolium ionic liquids
Gregor Deichmann and Nico F. A. van der Vegt
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
Gregor Deichmann, Marco Dallavalle, David Rosenberger and Nico F. A. van der Vegt
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
Gregor Deichmann and Nico F. A. van der Vegt
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
Ioana M. Ilie, Divya Nayar, Wouter K. den Otter, Nico F. A. van der Vegt, Wim J. Briels
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
Gregor Deichmann, Nico F. A. van der Vegt
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
Marco Dallavalle, Nico F. A. van der Vegt
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
Ran Zhang, Nico F. A. van der Vegt
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
Vikram Reddy Ardham, Gregor Deichmann, Nico F. A. van der Vegt, Frédéric Leroy
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
Gregor Deichmann, Valentina Marcon, Nico F. A. van der Vegt
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
vandervegt-lOCs@jieg-qurVzwcpc.tu-darmstadt.de
http://www.cpc.tu-darmstadt.de/