# Publications 2017

Effects of Silica Surfaces on the Structure and Dynamics of Room-Temperature Ionic Liquids: A Molecular Dynamics Simulation Study

The Journal of Physical Chemistry C 122 (1),
624-634
(2017);

doi:10.1021/acs.jpcc.7b10567

Force probe simulations using a hybrid scheme with virtual sites

The Journal of Chemical Physics 147 (13),
134909
(2017);

doi:10.1063/1.4986194

Implicit-explicit and explicit projection schemes for the unsteady incompressible Navier–Stokes equations using a high-order dG method

Computers & Fluids 154,
285-295
(2017);

doi:10.1016/j.compfluid.2017.06.003

Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats

Computer Physics Communications,
(2017);

doi:10.1016/j.cpc.2017.10.016

Combined Experimental and Theoretical Investigation of Heating Rate on Growth of Iron Oxide Nanoparticles

Chemistry of Materials 29 (22),
9648-9656
(2017);

doi:10.1021/acs.chemmater.7b02872

Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes

Physical Review E 96 (5),
(2017);

doi:10.1103/physreve.96.053311

Single molecule translocation in smectics illustrates the challenge for time-mapping in simulations on multiple scales

The Journal of Chemical Physics 147 (11),
114501
(2017);

doi:10.1063/1.5001482

Conditional Reversible Work Coarse-Grained Models of Molecular Liquids with Coulomb Electrostatics – A Proof of Concept Study on Weakly Polar Organic Molecules

Journal of Chemical Theory and Computation 13 (12),
6158-6166
(2017);

doi:10.1021/acs.jctc.7b00611

Evaluation of mapping schemes for systematic coarse graining of higher alkanes

Physical Chemistry Chemical Physics 19 (34),
23034-23042
(2017);

doi:10.1039/c7cp03926c

Flow properties and hydrodynamic interactions of rigid spherical microswimmers

Physical Review E 96 (5),
(2017);

doi:10.1103/physreve.96.052608

The Hydrophobic Effect and the Role of Cosolvents

The Journal of Physical Chemistry B 121 (43),
9986-9998
(2017);

doi:10.1021/acs.jpcb.7b06453

Molecular origin of urea driven hydrophobic polymer collapse and unfolding depending on side chain chemistry

Physical Chemistry Chemical Physics 19 (28),
18156-18161
(2017);

doi:10.1039/c7cp01743j

Free-energy barriers for crystal nucleation from fluid phases

Physical Review E 96 (4),
(2017);

doi:10.1103/physreve.96.042609

Frequency-dependent hydrodynamic interaction between two solid spheres

Physics of Fluids 29 (12),
126101
(2017);

doi:10.1063/1.5001565

Dynamic Density Functional Theories for Inhomogeneous Polymer Systems Compared to Brownian Dynamics Simulations

Macromolecules,
(2017);

doi:10.1021/acs.macromol.7b02017

Well-Posedness of the Iterative Boltzmann Inversion

Journal of Statistical Physics,
(2017);

doi:10.1007/s10955-017-1944-2

Anomalous critical slowdown at a first order phase transition in single polymer chains

The Journal of Chemical Physics 147 (6),
064902
(2017);

doi:10.1063/1.4997435

Hybrid particle-continuum simulations coupling Brownian dynamics and local dynamic density functional theory

Soft Matter,
(2017);

doi:10.1039/c7sm01749a

Communication: Is a coarse-grained model for water sufficient to compute Kapitza conductance on non-polar surfaces?

The Journal of Chemical Physics 147 (15),
151102
(2017);

URL: http://aip.scitation.org/doi/10.1063/1.5003199

doi:10.1063/1.5003199

Fréchet differentiability of molecular distribution functions II: the Ursell function

Letters in Mathematical Physics,
(2017);

doi:10.1007/s11005-017-1010-7

Fréchet differentiability of molecular distribution functions I. $$L^\infty $$ L ∞ analysis

Letters in Mathematical Physics,
(2017);

doi:10.1007/s11005-017-1009-0

An inverse problem in statistical mechanics

in Oberwolfach Reports, Editor: Gerhard Huisken, Chapter Report No. 08/2017, EMS, Zürich, Series: Oberwolfach Reports , Vol. 14 (2017);

doi:10.4171/OWR/2017/8

Simulating copolymeric nanoparticle assembly in the co-solvent method: How mixing rates control final particle sizes and morphologies

Polymer 126,
9-18
(2017);

doi:10.1016/j.polymer.2017.07.057

Phase behavior of active Brownian disks, spheres, and dimers

Soft Matter 13 (5),
1020-1026
(2017);

doi:10.1039/c6sm02622b

An improved dissipative coupling scheme for a system of Molecular Dynamics particles interacting with a Lattice Boltzmann fluid

Computer Physics Communications 216,
102-108
(2017);

doi:10.1016/j.cpc.2017.03.009

Force probe simulations of a reversibly rebinding system: Impact of pulling device stiffness

The Journal of Chemical Physics 146 (12),
124901
(2017);

doi:10.1063/1.4978678

Nonequilibrium Markov state modeling of the globule-stretch transition

Physical Review E 95 (1),
(2017);

doi:10.1103/physreve.95.012503

Role of Dynamic Heterogeneities in Ionic Liquids: Insights from All-Atom and Coarse-Grained Molecular Dynamics Simulation Studies

ChemPhysChem 18 (16),
2233-2242
(2017);

doi:10.1002/cphc.201700504

Thermodynamics of atomistic and coarse-grained models of water on nonpolar surfaces

The Journal of Chemical Physics 147 (7),
074702
(2017);

URL: http://dx.doi.org/10.1063/1.4999337

doi:10.1063/1.4999337

Numerical analysis of the Oseen-type Peterlin viscoelastic model by the stabilized Lagrange-Galerkin method, Part II: A linear scheme

Mathematical Modelling and Numerical Analysis ,
(2017);

doi:10.1051/m2an/2017032

Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles

ACS Nano,
(2017);

doi:10.1021/acsnano.7b03616

Thermodynamic formalism for transport coefficients with an application to the shear modulus and shear viscosity

The Journal of Chemical Physics 146 (12),
124130
(2017);

doi:10.1063/1.4979124

Estimation of the critical behavior in an active colloidal system with Vicsek-like interactions

The Journal of Chemical Physics 146 (7),
074901
(2017);

doi:10.1063/1.4975812

The PCPDTBT Family: Correlations between Chemical Structure, Polymorphism, and Device Performance

Macromolecules 50 (4),
1402-1414
(2017);

doi:10.1021/acs.macromol.6b01698

Conformations and orientational ordering of semiflexible polymers in spherical confinement

The Journal of Chemical Physics 146 (19),
194907
(2017);

doi:10.1063/1.4983131

Role of the Intercrystalline Tie Chains Network in the Mechanical Response of Semicrystalline Polymers

Physical Review Letters 118 (21),
(2017);

doi:10.1103/physrevlett.118.217802

Iterative Reconstruction of Memory Kernels

Journal of Chemical Theory and Computation 13 (6),
2481-2488
(2017);

doi:10.1021/acs.jctc.7b00274

Asymptotic preserving IMEX ﬁnite volume schemes for low Mach number Euler equations with gravitation

J. Comput. Phys. 335,
222-248
(2017);

doi:10.1016/j.jcp.2017.01.020

Convergence of a mixed ﬁnite element–ﬁnite volume scheme for the isentropic Navier-Stokes system via dissipative measure-valued solutions

Found. Comput. Math.,
1-28
(2017);

doi:10.1007/s10208-017-9351-2

Global existence result for the generalized Peterlin viscoelastic model

SIAM J. Math. Anal.,
1-14
(2017);

URL: https://www.siam.org/journals/sima.php

The electromagnetic nature of protein-protein interactions

in Conductive polymers: Electrical interactions in cell biology and medicine, Ze Zhang, Mahmoud Rouabhia, Simon E. Moulton, CRC Press (2017);

Energy-stable numerical schemes for multiscale simulations of polymer-solvent mixtures

in Mathematical Analysis of Contimuum Mechanics and Industrial Applications II , Editor: Patrick van Meurs, Masato Kimura, Hirofumi Notsu, Chapter Chap5: Interface Dynamics , Pages 1-12, Springer International Publishing AG/ Eds. Patrick van Meurs, Masato Kimura, Hirofumi Notsu (2017);

URL: https://link.springer.com/chapter/10.1007/978-981-10-6283-4_13

Reduced-order hybrid multiscale method combining the molecular dynamics and the discontinuous Galerkin method

VII International Conference on Computational Methods for Coupled Problems in Science and Engineering, Coupled Problems 2017,
1-15.
(2017);

URL: http://congress.cimne.com/coupled2017/frontal/default.asp

Self-Assembly of Polymeric Particles in Poiseuille Flow: A Hybrid Lattice Boltzmann/External Potential Dynamics Simulation Study

Macromolecules,
(2017);

doi:10.1021/acs.macromol.6b02684

Combining cell-based hydrodynamics with hybrid particle-field simulations: efficient and realistic simulation of structuring dynamics

Soft Matter 13 (8),
1594-1623
(2017);

doi:10.1039/c6sm02252a

π+–π+ stacking of imidazolium cations enhances molecular layering of room temperature ionic liquids at their interfaces

Phys. Chem. Chem. Phys. 19,
2850
(2017);

URL: http://pubs.rsc.org/is/content/articlehtml/2016/cp/c6cp07034e

MERCURY: a Transparent Guided I/O Framework for High Performance I/O Stacks

in 25th Euromicro International Conference on Parallel, Distributed, and Network-Based Processing (PDP 2017), IEEE Press (2017);

## Contact

- Scientific Coordinator of the TRR 146
- Dr. Giovanni Settanni
- Staudingerweg 9
- D-55128 Mainz
- trr146sER@iFTEAHQd_GEuni-mainz.de