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C1: Hybrid particle/field models of macromolecular systems with adaptive resolution

The goal of this project is to combine two ways of looking at complex soft matter – the field-based and the particle-based view – in a single adaptive multiscale scheme. We will use so-called “molecular field” models, which operate with continuous fields, but still retain explicit information on the molecular structure of materials. Using field-theoretic methods, we will establish a systematic scheme to derive hybrid adaptive resolution models, which treat some regions in space at the molecular field level, and others at the particle level. A second important task is to develop efficient adaptive numerical methods for molecular field simulations.


Dynamic Density Functional Theories for Inhomogeneous Polymer Systems Compared to Brownian Dynamics Simulations
Shuanhu Qi, Friederike Schmid
Macromolecules, (2017);
doi:10.1021/acs.macromol.7b02017

Hybrid particle-continuum simulations coupling Brownian dynamics and local dynamic density functional theory
Shuanhu Qi, Friederike Schmid
Soft Matter, (2017);
doi:10.1039/c7sm01749a

Simulating copolymeric nanoparticle assembly in the co-solvent method: How mixing rates control final particle sizes and morphologies
Simon Keßler, Klaus Drese, Friederike Schmid
Polymer 126, 9-18 (2017);
doi:10.1016/j.polymer.2017.07.057

Self-Assembly of Polymeric Particles in Poiseuille Flow: A Hybrid Lattice Boltzmann/External Potential Dynamics Simulation Study
Johannes Heuser, G. J. Agur Sevink, Friederike Schmid
Macromolecules, (2017);
doi:10.1021/acs.macromol.6b02684

Combining cell-based hydrodynamics with hybrid particle-field simulations: efficient and realistic simulation of structuring dynamics
G. J. A. Sevink, F. Schmid, T. Kawakatsu, G. Milano
Soft Matter 13 (8), 1594-1623 (2017);
doi:10.1039/c6sm02252a

Numerical reduction of self-consistent field models of macromolecular systems
A. Disterhoft, T. Raasch, F. Schmid
Proc. Appl. Math. Mech. 16, 915-916 (2016);
doi:10.1002/pamm.201610446

A hybrid particle-continuum resolution method and its application to a homopolymer solution
S. Qi, H. Behringer, T. Raasch, F. Schmid
The European Physical Journal Special Topics 225 (8-9), 1527-1549 (2016);
doi:10.1140/epjst/e2016-60096-8

Stimuli-Responsive Brushes with Active Minority Components: Monte Carlo Study and Analytical Theory
Shuanhu Qi, Leonid I. Klushin, Alexander M. Skvortsov, Alexey A. Polotsky, Friederike Schmid
Macromolecules 48 (11), 3775-3787 (2015);
doi:10.1021/acs.macromol.5b00563

Using field theory to construct hybrid particle–continuum simulation schemes with adaptive resolution for soft matter systems
Shuanhu Qi, Hans Behringer, Friederike Schmid
New Journal of Physics 15 (12), 125009 (2013);
doi:10.1088/1367-2630/15/12/125009

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