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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.

Cross-correlation corrected friction in (generalized) Langevin models
Viktor Klippenstein, Nico F. A. van der Vegt
The Journal of Chemical Physics154 (19),191102 (2021);

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 B125 (19),4931-4954 (2021);

Characterizing Polymer Hydration Shell Compressibilities with the Small-System Method
Madhusmita Tripathy, Swaminath Bharadwaj, Shadrack Jabes B., Nico F. A. van der Vegt
Nanomaterials10 (8),1460 (2020);

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);

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. B123,504-515 (2019);

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);

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);

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 Computation13 (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 Physics19 (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
Macromolecules49 (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 Physics143 (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 Physics141 (22),224109 (2014);


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