2019 - Publications
Thermal skyrmion diffusion used in a reshuffler device
Jakub Zázvorka, Florian Jakobs, Daniel Heinze, Niklas Keil, Sascha Kromin, Samridh Jaiswal, Kai Litzius, Gerhard Jakob, Peter Virnau, Daniele Pinna, Karin Everschor-Sitte, Levente Rózsa, Andreas Donges, Ulrich Nowak, Mathias Kläui
Nature Nanotechnology 14 (7), 658-661 (2019)
https://doi.org/10.1038/s41565-019-0436-8
Convergence of a finite volume scheme for the compressible Navier-Stokes system
E.Feireisl, M. Lukáčová-Medvid'ová, H. Mizerova
ESAIM: Mathematical Modelling and Numerical Analysis. 53, 1957–1979 (2019)
https://doi.org/10.1051/m2an/2019043
An asymptotic preserving scheme for kinetic chemotaxis models in two space dimensions
A. Chertock, A. Kurganov, M. Lukáčová-Medvid'ová, S. Nur Oezcan
Kinetic and Related Models 12 (1), 195–216 (2019)
https://doi.org/10.3934/krm.2019009
Supramolecular copolymers predominated by alternating order: Theory and application
Reinier van Buel, Daniel Spitzer, Christian Marijan Berac, Paul van der Schoot, Pol Besenius, Sara Jabbari-Farouji
The Journal of Chemical Physics 151 (1), 014902 (2019)
https://doi.org/10.1063/1.5097577
Controlling stability and transport of magnetic microswimmers by an external field
Fabian R. Koessel, Sara Jabbari-Farouji
EPL (Europhysics Letters)125 (2), 28001 (2019)
https://doi.org/10.1209/0295-5075/125/28001
ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
Horacio V. Guzman, Nikita Tretyakov, Hideki Kobayashi, Aoife C. Fogarty, Karsten Kreis, Jakub Krajniak, Christoph Junghans, Kurt Kremer, Torsten Stuehn
Computer Physics Communications 238, 66-76 (2019)
https://doi.org/10.1016/j.cpc.2018.12.017
Spontaneous spatiotemporal ordering of shape oscillations enhances cell migration
Matteo Campo, Simon K. Schnyder, John J. Molina, Thomas Speck, Ryoichi Yamamoto
Soft Matter 15 (24), 4939-4946 (2019)
https://doi.org/10.1039/c9sm00526a
Order–Order Phase Transitions Induced by Supercritical Carbon Dioxide in Triblock Copolymer Thin Films
Anabella A. Abate, Giang Thi Vu, Cristian M. Piqueras, María Cecilia del Barrio, Leopoldo R. Gómez, Gabriel Catalini, Friederike Schmid, Daniel A. Vega
Macromolecules 52 (20), 7786-7797 (2019)
https://doi.org/10.1021/acs.macromol.9b01278
Tackling the Limitations of Copolymeric Small Interfering RNA Delivery Agents by a Combined Experimental-Computational Approach
I. Tabujew, M. Heidari, C. Freidel, M. Helm, L. Tebbe, U. Woflrum, K. Nagel-Wolfrum, K. Koynov, P. Biehl, F.H. Schacher, R. Potestio, K. Peneva
Biomacromolecules 20, 4389-4406 (2019)
https://doi.org/10.1021/acs.biomac.9b01061
Anomalous Slowdown of Polymer Detachment Dynamics on Carbon Nanotubes
Daniel A. Vega, Andrey Milchev, Friederike Schmid, Mariano Febbo
Physical Review Letters 122, 218003 (2019)
https://doi.org/10.1103/PhysRevLett.122.218003
Classical nucleation theory for the crystallization kinetics in sheared liquids
David Richard, Thomas Speck
Physical Review E 99, 062801 (2019)
https://doi.org/10.1103/PhysRevE.99.062801
Conditional reversible work coarse-grained models with explicit electrostatics - An application to butylmethylimidazolium ionic liquids
Gregor Deichmann and Nico F. A. van der Vegt
Journal of Chemical Theory and Computation 15, 1187-1198 (2019)
https://doi.org/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
The Journal of Physical Chemistry B123, 504-515 (2019)
https://doi.org/10.1021/acs.jpcb.8b07320
Frequency-Dependent Dielectric Polarizability of Flexible Polyelectrolytes in Electrolyte Solution: A Dissipative Particle Dynamics Simulation
Gerhard Jung, Sebastian Kasper, Friederike Schmid
Journal of The Electrochemical Society 166 (9), B3194-B3202 (2019)
https://doi.org/10.1149/2.0231909jes
Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experimental and Theoretical Study
Yuan Fang, Dominika Lesnicki, Kristin J. Wall, Marie-Pierre Gaigeot, Marialore Sulpizi, Veronica Vaida, Vicki H. Grassian
The Journal of Physical Chemistry A123 (5), 983-991 (2019)
https://doi.org/10.1021/acs.jpca.8b10224
Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface
Maciej Gierada, Frank De Proft, Marialore Sulpizi, Frederik Tielens
The Journal of Physical Chemistry C123 (28), 17343-17352 (2019)
https://doi.org/10.1021/acs.jpcc.9b04137
Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations
Svenja J. Wörner, Tristan Bereau, Kurt Kremer, Joseph F. Rudzinski
The Journal of Chemical Physics 151 (24), 244110 (2019)
https://doi.org/10.1063/1.5131105
Automated detection of many-particle solvation states for accurate characterizations of diffusion kinetics
Joseph F. Rudzinski, Marc Radu, Tristan Bereau
The Journal of Chemical Physics 150 (2), 024102 (2019)
https://doi.org/10.1063/1.5064808
On the relevance of electrostatic interactions for the structural relaxation of ionic liquids: A molecular dynamics simulation study
Tamisra Pal, Michael Vogel
The Journal of Chemical Physics 150 (12), 124501 (2019)
https://doi.org/10.1063/1.5085508
Non-equilibrium Markov state modeling of periodically driven biomolecules
Fabian Knoch, Thomas Speck
The Journal of Chemical Physics 150 (5), 054103 (2019)
https://doi.org/10.1063/1.5055818
Self-assembly mechanisms of triblock Janus particles
H. Eslami, N. Khanjari, F. Müller-Plathe
Journal of Chemical Theory and Computation 15, 1345–1354 (2019)
https://doi.org/10.1021/acs.jctc.8b00713
Gaussian charge distributions for incorporation of electrostatic interactions in dissipative particle dynamics: Application to self-assembly of surfactants
H. Eslami, M. Khani, F. Müller-Plathe
Journal of Chemical Theory and Computation 15, 4197−4207 (2019)
https://doi.org/10.1021/acs.jctc.9b0017
Influence of Polymer Bidispersity on the Effective Particle–Particle Interactions in Polymer Nanocomposites
Gianmarco Munaò, Antonio De Nicola, Florian Müller-Plathe, Toshihiro Kawakatsu, Andreas Kalogirou, Giuseppe Milano
Macromolecules 52, 8826-8839 (2019)
https://doi.org/10.1021/acs.macromol.9b01367
Does Preferential Adsorption Drive Cononsolvency?
Swaminath Bharadwaj, Nico F. A. van der Vegt
Macromolecules 52 (11), 4131-4138 (2019)
https://doi.org/10.1021/acs.macromol.9b00575
A note on the uniqueness result for the inverse Henderson problem
F. Frommer, M. Hanke, S. Jansen
Journal of Mathematical Physics 60 (9), 093303 (2019)
https://doi.org/10.1063/1.5112137
Relative entropy indicates an ideal concentration for structure-based coarse graining of binary mixtures
David Rosenberger and Nico F. A. van der Vegt
Physical Review E99, 053308 (2019)
https://doi.org/10.1103/PhysRevE.99.053308
Transferability of Local Density-Assisted Implicit Solvation Models for Homogeneous Fluid Mixtures
David Rosenberger, Tanmoy Sanyal, M. Scott Shell, and Nico F. A. van der Vegt
Journal of Chemical Theory and Computation 15, 2881-2895 (2019)
https://doi.org/10.1021/acs.jctc.8b01170
Mechanical and Structural Tuning of Reversible Hydrogen Bonding in Interlocked Calixarene Nanocapsules
Stefan Jaschonek, Ken Schäfer, Gregor Diezemann
The Journal of Physical Chemistry B 123 (22), 4688-4694 (2019)
https://doi.org/10.1021/acs.jpcb.9b02676
Temperature dependent mechanical unfolding of calixarene nanocapsules studied by molecular dynamics simulations
Takashi Kato, Ken Schäfer, Stefan Jaschonek, Jürgen Gauss, Gregor Diezemann
The Journal of Chemical Physics 151 (4), 045102 (2019)
https://doi.org/10.1063/1.5111717
Surface of Half-Neutralized Diamine Triflate Ionic Liquids. A Molecular Dynamics Study of Structure, Thermodynamics, and Kinetics of Water Absorption and Evaporation
N. C. Forero-Martinez, R. Cortes-Huerto, J. F. Mora Cardozo, P. Ballone
The Journal of Physical Chemistry B123 (40), 8457-8471 (2019)
https://doi.org/10.1021/acs.jpcb.9b06619
Steering a solute between coexisting solvation states: Revisiting nonequilibrium work relations and the calculation of free energy differences
Maziar Heidari, Robinson Cortes-Huerto, Raffaello Potestio, Kurt Kremer
The Journal of Chemical Physics 151 (14), 144105 (2019)
https://doi.org/10.1063/1.5117780
Generic Model for Lamellar Self-Assembly in Conjugated Polymers: Linking Mesoscopic Morphology and Charge Transport in P3HT
Cristina Greco, Anton Melnyk, Kurt Kremer, Denis Andrienko, Kostas Ch. Daoulas
Macromolecules 52 (3), 968-981 (2019)
https://doi.org/10.1021/acs.macromol.8b01863
Shear Modulus of an Irreversible Diblock Copolymer Network from Self-Consistent Field Theory
Shuanhu Qi, Jiajia Zhou, Friederike Schmid
Macromolecules 52 (24), 9569-9577 (2019)
https://doi.org/10.1021/acs.macromol.9b01985
Polydispersity Effects on Interpenetration in Compressed Brushes
Leonid I. Klushin, Alexander M. Skvortsov, Shuanhu Qi, Torsten Kreer, Friederike Schmid
Macromolecules 52 (4), 1810-1820 (2019)
https://doi.org/10.1021/acs.macromol.8b02361
How ill-defined constituents produce well-defined nanoparticles: Effect of polymer dispersity on the uniformity of copolymeric micelles
Sriteja Mantha, Shuanhu Qi, Matthias Barz, Friederike Schmid
Physical Review Materials 3 (2), (2019)
https://doi.org/10.1103/PhysRevMaterials.3.026002
Structure preserving approximation of dissipative evolution problems
H. Egger
Numerische Mathematik 143 (1), 85-106 (2019)
https://doi.org/10.1007/s00211-019-01050-w
A hybrid mass transport finite element method for Keller–Segel type systems
J.A. Carrillo, N. Kolbe, M. Lukáčová-Medvid'ová
Journal of Scientific Computing 80, 1777-1804 (2019)
https://doi.org/10.1007/s10915-019-00997-0
Energy-stable linear schemes for polymer-solvent phase field models
P. Strasser, G. Tierra, B. Dünweg, M. Lukáčová-Medvid'ová
Computers and Mathematics with Applications 77 (1), 125-143 (2019)
https://doi.org/10.1016/j.camwa.2018.09.018