173 citations · 3.5k across the 117 of their papers we have counts for
76 papers · 1 filter
Cloaking Transition of Droplets on Lubricated Brushes
Rodrique G. M. Badr, Lukas Hauer, Doris Vollmer +1
We study the equilibrium properties and the wetting behavior of a simple liquid on a polymer brush, with and without presence of lubricant by multibody Dissipative Particle Dynamic…
Passive particle in an active bath: How can we tell it is out of equilibrium?
Jeanine Shea, Gerhard Jung, Friederike Schmid
We study a passive probe immersed in a fluid of active particles. Despite the system's non-equilibrium nature, the trajectory of the probe does not exhibit non-equilibrium signatur…
Viscosity of flexible and semiflexible ring melts -- molecular origins and flow-induced segregation
Ranajay Datta, Fabian Berressem, Friederike Schmid +2
We investigate with numerical simulations the molecular origin of viscosity in melts of flexible and semiflexible oligomer rings in comparison to corresponding systems with linear…
Adsorption-active polydisperse brush with tunable molecular mass distribution
Anna S. Ivanova, Alexey A. Polotsky, Alexander M. Skvortsov +2
Recently a novel class of responsive uncharged polymer brushes has been proposed [Klushin et al, J. Chem. Phys. 154, 074904 (2021)] where the brush-forming chains have an affinity…
Dynamic coarse-graining of polymer systems using mobility functions
Bing Li, Kostas Daoulas, Friederike Schmid
We propose a dynamic coarse-graining (CG) scheme for mapping heterogeneous polymer fluids onto extremely CG models in a dynamically consistent manner. The idea is to use as target…
Polymer brushes with reversibly tunable grafting density
Leonid I. Klushin, Alexander M. Skvortsov, Alexey A. Polotsky +2
We propose a novel class of responsive polymer brushes, where the effective grafting density can be controlled by external stimuli. This is achieved by using end-grafted polymer ch…
Model reduction techniques for the computation of extended Markov parameterizations for generalized Langevin equations
Niklas Bockius, Jeanine Shea, Gerhard Jung +2
The generalized Langevin equation is a model for the motion of coarse-grained particles where dissipative forces are represented by a memory term. The numerical realization of such…
Shear-thinning in Polymer Melts -- Molecular Origins and Hybrid Multiscale Simulations
Ranajay Datta, Leonid Yelash, Friederike Schmid +4
We investigate the molecular origin of shear-thinning in melts of flexible, semiflexible and rigid oligomers with coarse-grained simulations of a sheared melt. Alignment, stretchin…
Bottom-up construction of dynamic density functional theories for inhomogeneous polymer systems from microscopic simulations
Sriteja Mantha, Shuanhu Qi, Friederike Schmid
We propose and compare different strategies to construct dynamic density functional theories (DDFTs) for inhomogeneous polymer systems close to equilibrium from microscopic simulat…
Dynamic self-consistent field approach for studying kinetic processes in multiblock copolymer melts
Friederike Schmid, Bing Li
The self-consistent field theory is a popular and highly successful theoretical framework for studying equilibrium (co)polymer systems at the mesoscopic level. Dynamic density func…
Superfast collective motion of magnetic particles
Olga Baun, Peter Blümler, Friederike Schmid +2
It is well-known that magnetic forces can induce a formation of densely packed strings of magnetic particles or even sheafs of several strings (spindles). Here we show that in a su…
How ill-defined constituents produce well-defined nanoparticles: Effect of polymer dispersity on the uniformity of copolymeric micelles
Sriteja Mantha, Shuanhu Qi, Matthias Barz +1
We investigate the effect of polymer length dispersity on the properties of self-assembled micelles in solution by self-consistent field calculations. Polydispersity stabilizes mic…
Poly-Sarcosine and Poly(ethylene-glycol) interactions with proteins investigated using molecular dynamics simulations
Giovanni Settanni, Timo Schäfer, Christian Muhl +2
Nanoparticles coated with hydrophilic polymers often show a reduction in unspecific interactions with the biological environment, which improves their biocompatibility. The molecul…
Generalized Langevin dynamics: Construction and numerical integration of non-Markovian particle-based models
Gerhard Jung, Martin Hanke, Friederike Schmid
We propose a generalized Langevin dynamics (GLD) technique to construct non-Markovian particle-based coarse-grained models from fine-grained reference simulations and to efficientl…
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
We present a hybrid simulation method which allows one to study the dynamical evolution of self-assembling (co)polymer solutions in the presence of hydrodynamic interactions. The m…
Simulating Copolymeric Nanoparticle Assembly in the Co-solvent Method: How Mixing Rates Control Final Particle Sizes and Morphologies
Simon Kessler, Klaus Drese, Friederike Schmid
The self-assembly of copolymeric vesicles and micelles in micromixers is studied by External Potential Dynamics (EPD) simulations -- a dynamic density functional approach that expl…
Modeling size controlled nanoparticle precipitation with the co-solvency method by spinodal decomposition
Simon Kessler, Friederike Schmid, Klaus Drese
The co-solvency method is a method for the size controlled preparation of nanoparticles like polymersomes, where a poor co-solvent is mixed into a homogeneous copolymer solution to…
Anomalous Critical Slowdown at a First Order Phase Transition in Single Polymer Chains
Shuangshuang Zhang, Shuanhu Qi, Leonid I. Klushin +3
Using Brownian Dynamics, we study the dynamical behavior of a polymer grafted onto an adhesive surface close to the mechanically induced adsorption-stretching transition. Even thou…
Curvature as a guiding field for patterns in thin block copolymer films
Giang Thi Vu, Anabella A. Abate, Leopoldo R. Gómez +4
Experimental data on thin films of cylinder-forming block copolymers (BC) -- free-standing BC membranes as well as supported BC films -- strongly suggest that the local orientation…
Critical behavior of active Brownian particles
Jonathan Tammo Siebert, Florian Dittrich, Friederike Schmid +3
We study active Brownian particles as a paradigm for genuine non-equilibrium phase transitions. Access to the critical point in computer simulations is obstructed by the fact that…
Phase transitions in single macromolecules: loop-stretch transition versus loop adsorption transition in end-grafted polymer chains
Shuangshuang Zhang, Shuanhu Qi, Leonid I. Klushin +3
We use Brownian dynamics simulations and analytical theory to compare two prominent types of single molecule transitions. One is the adsorption transition of a loop (a chain with t…
Iterative Reconstruction of Memory Kernels
Gerhard Jung, Martin Hanke, Friederike Schmid
In recent years, it has become increasingly popular to construct coarse-grained models with non-Markovian dynamics to account for an incomplete separation of time scales. One chall…
Hybrid Particle-Continuum Simulations Coupling Brownian Dynamics and Local Dynamic Density Functional Theory
Shuanhu Qi, Friederike Schmid
We present a multiscale hybrid particle-field scheme for the simulation of relaxation and diffusion behavior of soft condensed matter systems. It combines particle-based Brownian d…
Frequency-dependent Hydrodynamic Interaction Between Two Solid Spheres
Gerhard Jung, Friederike Schmid
Hydrodynamic interactions play an important role in many areas of soft matter science. In simulations with implicit solvent, various techniques such as Brownian or Stokesian dynami…