# Publications 2021

Computing oscillatory solutions of the Euler system via ?-convergence

Mathematical Models and Methods in Applied Sciences 31 (03),
537-576
(2021);

doi:10.1142/s0218202521500123

Density-functional-theory approach to the Hamiltonian adaptive resolution simulation method

Journal of Physics: Condensed Matter 33 (18),
184003
(2021);

doi:10.1088/1361-648x/abed1d

Dynamic coarse-graining of polymer systems using mobility functions

Journal of Physics: Condensed Matter 33 (19),
194004
(2021);

doi:10.1088/1361-648x/abed1b

Analysis of a viscoelastic phase separation model

Journal of Physics: Condensed Matter 33 (23),
234002
(2021);

doi:10.1088/1361-648x/abeb13

Dynamical properties across different coarse-grained models for ionic liquids

Journal of Physics: Condensed Matter 33 (22),
224001
(2021);

doi:10.1088/1361-648x/abe6e1

Coarse-grained model of a nanoscale-segregated ionic liquid for simulations of low-temperature structure and dynamics

Journal of Physics: Condensed Matter 33 (20),
204002
(2021);

doi:10.1088/1361-648x/abe606

Cross-correlation corrected friction in (generalized) Langevin models

The Journal of Chemical Physics 154 (19),
191102
(2021);

doi:10.1063/5.0049324

An interplay of excluded-volume and polymer–(co)solvent attractive interactions regulates polymer collapse in mixed solvents

The Journal of Chemical Physics 154 (13),
134903
(2021);

doi:10.1063/5.0046746

Commensurability between Element Symmetry and the Number of Skyrmions Governing Skyrmion Diffusion in Confined Geometries

Advanced Functional Materials 31 (19),
2010739
(2021);

doi:10.1002/adfm.202010739

A Second-Order Finite Element Method with Mass Lumping for Maxwell's Equations on Tetrahedra

SIAM Journal on Numerical Analysis 59 (2),
864-885
(2021);

doi:10.1137/20m1318912

Role of pH in the synthesis and growth of gold nanoparticles using L-Asparagine: A combined experimental and simulation study

Journal of Physics: Condensed Matter,
(2021);

doi:10.1088/1361-648x/abf6e3

Ultra-coarse-graining of homopolymers in inhomogeneous systems

Journal of Physics: Condensed Matter 33 (25),
254002
(2021);

doi:10.1088/1361-648x/abf6e2

Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability

APL Materials 9 (3),
031107
(2021);

doi:10.1063/5.0039102

Fluctuation–dissipation relations far from equilibrium: a case study

Soft Matter 17 (26),
6413-6425
(2021);

doi:10.1039/d1sm00521a

Computing inelastic neutron scattering spectra from molecular dynamics trajectories

Scientific Reports 11 (1),
(2021);

doi:10.1038/s41598-021-86771-5

Adsorption Active Diblock Copolymers as Universal Agents for Unusual Barrier-Free Transitions in Stimuli-Responsive Brushes

Macromolecules 54 (6),
2592-2603
(2021);

doi:10.1021/acs.macromol.0c02095

Introducing Memory in Coarse-Grained Molecular Simulations

The Journal of Physical Chemistry B 125 (19),
4931-4954
(2021);

doi:10.1021/acs.jpcb.1c01120

Sequence-Engineering Polyethylene–Polypropylene Copolymers with High Thermal Conductivity Using a Molecular-Dynamics-Based Genetic Algorithm

Journal of Chemical Theory and Computation 17 (6),
3772-3782
(2021);

doi:10.1021/acs.jctc.1c00134

Multistep and Runge–Kutta convolution quadrature methods for coupled dynamical systems

Journal of Computational and Applied Mathematics 387,
112618
(2021);

doi:10.1016/j.cam.2019.112618

Mathematical analysis of some iterative methods for the reconstruction of memory kernels

ETNA - Electronic Transactions on Numerical Analysis 54,
483-498
(2021);

doi:10.1553/etna_vol54s483

Model reduction techniques for the computation of extended Markov parameterizations for generalized Langevin equations

Journal of Physics: Condensed Matter 33 (21),
214003
(2021);

doi:10.1088/1361-648x/abe6df

Probability theory of active suspensions

Physics of Fluids 33 (6),
061902
(2021);

doi:10.1063/5.0047227

Vorticity Determines the Force on Bodies Immersed in Active Fluids

Physical Review Letters 126 (13),
(2021);

doi:10.1103/physrevlett.126.138002

High-order simulation scheme for active particles driven by stress boundary conditions

Journal of Physics: Condensed Matter 33 (24),
244004
(2021);

doi:10.1088/1361-648x/abf8cf

Comparing equilibration schemes of high-molecular-weight polymer melts with topological indicators

Journal of Physics: Condensed Matter,
(2021);

doi:10.1088/1361-648x/abf20c

Ultra-coarse-graining of homopolymers in inhomogeneous systems

J. Phys.: Condens. Matter,
(2021);

BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks

J. Chem. Phys. 154,
124123
(2021);

URL: https://aip.scitation.org/doi/10.1063/5.0045441

doi:10.1063/5.0045441

Numerical methods for compressible fluid flows

Springer, Modeling, Simulation and Applications , Vol. 20 (2021);

Analysis of a viscoelastic phase separation model

J. Phys.: Condens. Matter,
(2021);

Force probe simulations using an adaptive resolution scheme

Journal of Physics: Condensed Matter,
(2021);

doi:10.1088/1361-648x/abed18

Iterative integral equation methods for structural coarse-graining

The Journal of Chemical Physics 154 (8),
084118
(2021);

doi:10.1063/5.0038633

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

J. Chem. Theor. Comput. 17,
474–487
(2021);

doi:10.1021/acs.jctc.0c00954

Atomistic hybrid particle-field molecular dynamics combined with slip-springs: Restoring entangled dynamics to simulations of polymer melts

J. Comput. Chem. 42,
6-18
(2021);

doi:10.1002/jcc.26428

Knotting Behaviour of Polymer Chains in the Melt State for Soft-core Models with and without Slip-springs

, J. Phys.: Condens. Matter ,
(2021);

doi:10.1088/1361-648X/abef25

Mechanisms of Nucleation and Solid−Solid-Phase Transitions in Triblock Janus Assemblies

Journal of Chemical Theory and Computation 17 (3),
1742−1754
(2021);

URL: https://dx.doi.org/10.1021/acs.jctc.0c01080

doi:10.1021/acs.jctc.0c01080

Wall slip and bulk yielding in soft particle suspensions

Journal of Rheology 65 (2),
199-212
(2021);

Publication resulting from a PhD secondment of Gerhard Jung (TRR student) in Durham in 2018

doi:10.1122/8.0000171

## Contact

- Scientific Coordinator of the TRR 146
- Dr. Giovanni Settanni
- Staudingerweg 9
- D-55128 Mainz
- trr146QdupRffdP@GIOExwz_fVLuni-mainz.de