2021 - Publications

Glass transition temperature prediction of disordered molecular solids
Kun-Han Lin, Leanne Paterson, Falk May, Denis Andrienko
NPJ Comp. Materials 7, 179 (2021)
Link: https://doi.org/10.1038/s41524-021-00647-w

On the origin of controlled anisotropic growth of monodisperse gold nanobipyramids
S.K. Meena, F. Lerouge, P. Baldeck, Ch. Andraud, M. Garavelli, S. Parola, M. Sulpizi, I. Rivalta
Nanoscale 13, 15292-15300 (2021)
Link: https://doi.org/10.1039/d1nr01768c

Circuits and excitations to enable Brownian token-based computing with skyrmions
Maarten A. Brems, Mathias Kläui, Peter Virnau
Applied Physics Letters 119, 132405 (2021)
Link: https://doi.org/10.1063/5.0063584

Second-order invariants of the inviscid Lundgren-Monin-Novikov equations for 2d vorticity fields
V.N. Grebenev, A.N. Grichkov, M. Oberlack, M. Waclawczyk
Z. Angew. Mathematik und Physik 72, 129 (2021)
Link: https://doi.org/10.1007/s00033-021-01562-2

Extremes of the 2d scale-inhomogeneous discrete Gaussian free field: Extremal process in the weakly correlated regime
Maximilian Fels, Lisa Hartung
ALEA - Latin American Journal of Probability and Mathematical Statistics 18, 1689-1718 (2021)
Link: https://doi.org/10.30757/ALEA.v18-62

Extremes of the 2d scale-inhomogeneous discrete Gaussian free field: Convergence of the maximum in the regime of weak correlations
Maximilian Fels, Lisa Hartung
ALEA - Latin American Journal of Probability and Mathematical Statistics 18, 18901-1930 (2021)
Link: https://doi.org/10.30757/ALEA.v18-71

Chemical Design Rules for Non-Fullerene Acceptors in Organic Solar Cells
A. Markina, K.-H. Lin, W. Liu, C. Pölking, Y. Firdaus, D.R. Villalva, J.I. Khan, S.H.K. Paleti, G.T. Harrison, J. Gorenflot, W. Zhang, S. de Wolf, I. McCulloch, T.D. Anthopoulos, D. Baran, F. Laquai, D. Andrienko
Adv. Energy Materials 11, 2102363 (2021)
Link: https://doi.org/10.1002/aenm.202102363

A model reduction approach for inverse problems with operator valued data
Jürgen Dölz, Herbert Egger, Matthias Schlottbohm
Numerische Mathematik 148, 889-917 (2021)
Link: https://doi.org/10.1007/s00211-021-01224-5

The nanoscale structure of the Pt-water double layer under bias revealed
Remi Khatib, Ashwinee Kumar, Stefano Sanvito, Marialore Sulpizi, Clotilde S. Cucinotta
Electrochimica Acta 391, 138875 (2021)
Link: https://doi.org/10.1016/j.electacta.2021.138875

On the Stability of Harmonic Coupling Methods with Application to Electric Machines
H. Egger, M. Haruyunyan, M. Merkel, S. Schops
Scientific Computing in Electrical Engineering 36, 117-125 (2021)
Link: https://doi.org/10.1007/978-3-030-84238-3\_12

On the structure preserving high-order approximation of quasistatic poroelasticity
H. Egger, M. Sabouri
Mathematics and Computers in Simulation 189, 237-252 (2021)
Link: https://doi.org/10.1016/j.matcom.2020.12.029

Multistep and Runge-Kutta convolution quadrature methods for coupled dynamical systems
H. Egger, K. Schmidt, V. Shashkov
J. Comp. Appl. Math. 387, 112618 (2021)
Link: https://doi.org/10.1016/j.cam.2019.112618

A fast and oblivious matrix compression algorithm for Volterra integral operators
J. Dölz, H. Egger, V. Shashkov
Adv. Comp. Math. 47, 81 (2021)
Link: https://doi.org/10.1007/s10444-021-09902-6

A Convolution Quadrature Method for Maxwell's Equations in Dispersive Media
Jürgen Dolz, Herbert Egger, Vsevolod Shashkov
Sci. Computing in Electrical Engineering (SCEE 2020) 36, 107-115 (2021)
Link: https://doi.org/10.1007/978-3-030-84238-3\_11

Studying the Evolution of Neural Activation Patterns During Training of Feed-Forward ReLU Networ
David Hartmann, Daniel Franzen, Sebastian Brodehl
Frontiers in Artificial Intelligence 4 (2021)
Link: https://doi.org/10.3389/frai.2021.642374

Modeling of biomolecular machines in non-equilibrium steady states
Thomas Speck
The Journal of Chemical Physics 155, 230901 (2021)
Link: https://doi.org/10.1063/5.0070922

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)
Link: https://doi.org/10.1063/5.0049324

Hunting active Brownian particles: Learning optimal behavior
Marcel Gerhard, Ashreya Jayaram, Andreas Fischer, and Thomas Speck
Physical Review Letters 104, 054614, (2021)
Link: https://doi.org/10.1103/PhysRevE.104.054614

Direct Calculation of Entropic Components in Cohesive Interaction Free Energies
Saminath Bharadwaj, Shadrack B. Jabes, Nico F. A. van der Vegt
The Journal of Physical Chemistry B 125, 11026-11035 (2021)
Link: https://doi.org/10.1021/acs.jpcb.1c05748

Fluctuation–dissipation relations far from equilibrium: a case study
Gerhard Jung, Friederike Schmid
Soft Matter 17 (26), 6413-6425 (2021)
Link: https://doi.org/10.1039/D1SM00521A

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)
Link: https://doi.org/10.1021/acs.jpcb.1c01120

Mathematical analysis of some iterative methods for the reconstruction of memory kernels
Martin Hanke
ETNA - Electronic Transactions on Numerical Analysis 54, 483-498 (2021)
Link: https://doi.org/10.1553/etna_vol54s483

Model reduction techniques for the computation of extended Markov parameterizations for generalized Langevin equations
N Bockius, J Shea, G Jung, F Schmid, M Hanke
Journal of Physics: Condensed Matter 33 (21), 214003 (2021)
Link: https://doi.org/10.1088/1361-648X/abe6df

Effects of shear flow on the structure and dynamics of ionic liquids in a metallic nanoconfinement
Samuel Ntim, Marialore Sulpizi
Physical Chemistry Chemical Physics 23, 24357-24364 (2021)
Link: https://doi.org/10.1039/d1cp01055g

Role of pH in the synthesis and growth of gold nanoparticles using L-Asparagine: A combined experimental and simulation study
Ricardo Baez, Luis A. Baptista, Samuel Ntim, Paulraj Manidurai, Shirly Espinoza, Charusheela Ramanan, Robinson Cortes-Huerto, Marialore Sulpizi
Journal of Physics: Condensed Matter, (2021)
Link: https://doi.org/10.1088/1361-648X/abf6e3

Dynamical properties across different coarse-grained models for ionic liquids
Joseph F Rudzinski, Sebastian Kloth, Svenja Wörner, Tamisra Pal, Kurt Kremer, Tristan Bereau, Michael Vogel
Journal of Physics: Condensed Matter 33 (22), 224001 (2021)
Link: https://doi.org/10.1088/1361-648x/abe6e1

Simulation of Elastomers by Slip-Spring Dissipative Particle Dynamics
J. Schneider, F. Fleck, H. A. Karimi-Varzaneh, F. Müller-Plathe
Macromolecules 54, 5155 (2021)
Link: https://doi.org/10.1021/acs.macromol.1c00567

The Role of the Envelope Protein in the Stability of a Coronavirus Model Membrane against an Ethanolic Disinfectant
S. Das, M.K. Meinel, Z. Wu, F. Müller-Plathe
The Journal of Chemical Physics, 245101 (2021)
Link: https://doi.org/10.1063/5.0055331

Sequence-Engineering Polyethylene–Polypropylene Copolymers with High Thermal Conductivity Using a Molecular-Dynamics-Based Genetic Algorithm
Tianhang Zhou, Zhenghao Wu, Hari Krishna Chilukoti, Florian Müller-Plathe
Journal of Chemical Theory and Computation17 (6),3772-3782 (2021)
Link: https://doi.org/10.1021/acs.jctc.1c00134

Combination of Hybrid Particle-Field Molecular Dynamics and Slip-Springs for the Efficient Simulation of Coarse-Grained Polymer Models: Static and Dynamic Properties of Polystyrene Melts
Zhenghao Wu, Giuseppe Milano, and Florian Müller-Plathe
Journal of Chemical Theory and Computation 17, 474–487 (2021)
Link: https://doi.org/10.1021/acs.jctc.0c00954

Atomistic hybrid particle-field molecular dynamics combined with slip-springs: Restoring entangled dynamics to simulations of polymer melts
Z. Wu, A. Kalogirou, A. De Nicola, G. Milano, F. Müller-Plathe
Journal of Computational Chemistry 42, 6-18 (2021)
Link: https://doi.org/10.1002/jcc.26428

Knotting Behaviour of Polymer Chains in the Melt State for Soft-core Models with and without Slip-springs
Zhenghao Wu, Simon N. A. Alberti, Jurek Schneider, Florian Müller-Plathe
Journal of Physics: Condensed Matter, (2021)
Link: https://doi.org/10.1088/1361-648X/abef25

Mechanisms of Nucleation and Solid−Solid-Phase Transitions in Triblock Janus Assemblies
Hossein Eslami, Ali Gharibi and Florian Müller-Plathe
Journal of Chemical Theory and Computation 17 (3), 1742−1754 (2021)
Link: https://doi.org/10.1021/acs.jctc.0c01080

Interactions in active colloids
Benno Liebchen, Aritra K Mukhopadhyay
Journal of Physics: Condensed Matter 34 (8), 083002 (2021)
Link: https://doi.org/10.1088/1361-648X/ac3a86

Active droploids
Jens Grauer, Falko Schmidt, Jesús Pineda, Benjamin Midtvedt, Hartmut Löwen, Giovanni Volpe, Benno Liebchen
Nature Communications 12 (1), 6005 (2021)
Link: https://doi.org/10.1038/s41467-021-26319-3

Coarse-grained model of a nanoscale-segregated ionic liquid for simulations of low-temperature structure and dynamics
Sebastian Kloth, Marvin P Bernhardt, Nico F A van der Vegt, Michael Vogel
Journal of Physics: Condensed Matter 33 (20), 204002 (2021)
Link: https://doi.org/10.1088/1361-648X/abe606

An interplay of excluded-volume and polymer–(co)solvent attractive interactions regulates polymer collapse in mixed solvents
Swaminath Bharadwaj, Divya Nayar, Cahit Dalgicdir, Nico F. A. van der Vegt
The Journal of Chemical Physics154 (13), 134903 (2021)
Link: https://doi.org/10.1063/5.0046746

Iterative integral equation methods for structural coarse-graining
Marvin P. Bernhardt, Martin Hanke, Nico F. A. van der Vegt
The Journal of Chemical Physics 154 (8), 084118 (2021)
Link: https://doi.org/10.1063/5.0038633

Ultra-coarse-graining of homopolymers in inhomogeneous systems
Fabian Berressem, Christoph Scherer, Denis Andrienko, Arash Nikoubashman
Journal of Physics: Condensed Matter 33 (25), 254002 (2021)
Link: https://doi.org/10.1088/1361-648X/abf6e2

Computing inelastic neutron scattering spectra from molecular dynamics trajectories
Thomas F. Harrelson, Makena Dettmann, Christoph Scherer, Denis Andrienko, Adam J. Moulé, Roland Faller
Scientific Reports 11 (1), 7938 (2021)
Link: https://doi.org/10.1038/s41598-021-86771-5

BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks
F. Berressem and A. Nikoubashman
The Journal of Chemical Physics 154, 124123 (2021)
Link: https://doi.org/10.1063/5.0045441

Force probe simulations using an adaptive resolution scheme
Marco Oestereich, J Gauss, Gregor Diezemann
Journal of Physics: Condensed Matter 33, 194005 (2021)
Link: https://doi.org/10.1088/1361-648X/abed18

Density-functional-theory approach to the Hamiltonian adaptive resolution simulation method
L A Baptista, R C Dutta, M Sevilla, M Heidari, R Potestio, K Kremer, R Cortes-Huerto
Journal of Physics: Condensed Matter 33 (18), 184003 (2021)
Link: https://doi.org/10.1088/1361-648X/abed1d

Dynamic coarse-graining of polymer systems using mobility functions
Bing Li, Kostas Daoulas, Friederike Schmid
Journal of Physics: Condensed Matter 33 (19), 194004 (2021)
Link: https://doi.org/10.1088/1361-648X/abed1b

Comparing equilibration schemes of high-molecular-weight polymer melts with topological indicators
Luca Tubiana, Hideki Kobayashi, Raffaello Potestio, Burkhard Duenweg, Kurt Kremer, Peter Virnau, Kostas Daoulas
Journal of Physics: Condensed Matter, (2021)
Link: https://doi.org/10.1088/1361-648x/abf20c

General Nonlinearities in SO(2)-Equivariant CNNs
Daniel Franzen, Michael Wand
NeurIPS 2021 Proceedings paper
Link: https://proceedings.neurips.cc/paper_files/paper/2021/file/4bfbd52f4e8466dc12aaf30b7e057b66-Paper.pdf

Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability
Marc Stieffenhofer, Tristan Bereau, Michael Wand
APL Materials 9 (3), 031107 (2021)
Link: https://doi.org/10.1063/5.0039102

Adsorption Active Diblock Copolymers as Universal Agents for Unusual Barrier-Free Transitions in Stimuli-Responsive Brushes
Shuanhu Qi, Leonid I. Klushin, Alexander M. Skvortsov, Friederike Schmid
Macromolecules 54 (6), 2592-2603 (2021)
Link: https://doi.org/10.1021/acs.macromol.0c02095

Systematic derivation of hydrodynamic equations for viscoelastic phase separation
Dominic Spiller, Aaron Brunk, Oliver Habrich, Herbert Egger, Mária Lukáčová-Medvid'ová and Burkhard Dünweg
Journal of Physics: Condensed Matter 33 (36), 364001 (2021)
Link: https://doi.org/10.1088/1361-648X/ac0d17

Analysis of a viscoelastic phase separation model
Aaron Brunk, Burkhard Dünweg, Herbert Egger, Oliver Habrich, Mária Lukáčová-Medvid'ová, Dominic Spiller
Journal of Physics: Condensed Matter 33 (23), 234002 (2021)
Link: https://doi.org/10.1088/1361-648X/abeb13

A Second-Order Finite Element Method with Mass Lumping for Maxwell's Equations on Tetrahedra
Herbert Egger, Bogdan Radu
SIAM Journal on Numerical Analysis 59 (2), 864-885 (2021)
Link: https://doi.org/10.1137/20m1318912

Shear thinning in oligomer melts - molecular origins and applications
R. Datta, L. Yelash, F. Schmid, F. Kummer, M. Oberlack, M. Lukáčová-Medvid'ová, P. Virnau
Polymers 13 (16), 2806 (2021)
Link: https://doi.org/10.3390/polym13162806

Computing oscillatory solutions of the Euler system via K-convergence
Eduard Feireisl, Mária Lukáčová–Medvid’ová, Bangwei She, Yue Wang
Mathematical Models and Methods in Applied Sciences 31 (03), 537-576 (2021)
Link: https://doi.org/10.1142/S0218202521500123

Commensurability between Element Symmetry and the Number of Skyrmions Governing Skyrmion Diffusion in Confined Geometries
Chengkun Song, Nico Kerber, Jan Rothörl, Yuqing Ge, Klaus Raab, Boris Seng, Maarten A. Brems, Florian Dittrich, Robert M. Reeve, Jianbo Wang, Qingfang Liu, Peter Virnau, Mathias Kläui
Advanced Functional Materials 31 (19), 2010739 (2021)
Link: https://doi.org/10.1002/adfm.202010739

Book: Numerical methods for compressible fluid flows
E. Feireisl, M. Lukáčová-Medvid'ová, H. Mizerova, B. She
Springer, Modeling, Simulation and Applications, Vol. 20 (2021)
Link: https://doi.org/10.1007/978-3-030-73788-7

Probability theory of active suspensions
B. Deußen, M. Oberlack, Y. Wang
Physics of Fluids 33 (6), 061902 (2021)
Link: https://doi.org/10.1063/5.0047227

Vorticity Determines the Force on Bodies Immersed in Active Fluids
Thomas Speck, Ashreya Jayaram
Physical Review Letters 126 (13), (2021)
Link: https://doi.org/10.1103/PhysRevLett.126.138002

High-order simulation scheme for active particles driven by stress boundary conditions
B Deußen, A Jayaram, F Kummer, Y Wang, T Speck, M Oberlack
Journal of Physics: Condensed Matter33 (24),244004 (2021)
Link: https://doi.org/10.1088/1361-648X/abf8cf

Wall slip and bulk yielding in soft particle suspensions
Gerhard Jung, Suzanne M. Fielding
Journal of Rheology 65 (2), 199-212 (2021) Publication resulting from a PhD secondment of Gerhard Jung (TRR student) in Durham in 2018
Link: https://doi.org/10.1122/8.0000171