Publikationen 2017
Numerical analysis of the Oseen-type Peterlin viscoelastic model by the stabilized Lagrange-Galerkin method. Part I: a nonlinear scheme
ESAIM Math. Model. Numer. Anal. 51 (5),
1637–1661.
(2017);
URL: https://www.esaim-m2an.org/
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
Fréchet differentiability of molecular distribution functions I. $$L^\infty $$ L ∞ analysis
Letters in Mathematical Physics 108 (2),
285-306
(2017);
doi:10.1007/s11005-017-1009-0
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
Well-Posedness of the Iterative Boltzmann Inversion
Journal of Statistical Physics 170 (3),
536-553
(2017);
doi:10.1007/s10955-017-1944-2
An inverse problem in statistical mechanics
in Oberwolfach Reports, Editor: Gerhard Huisken, Kapitel Report No. 08/2017, EMS, Zürich, Serie: 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
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, Kapitel Chap5: Interface Dynamics , Seiten 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);
Kontakt
- Wissenschaftlicher Koordinator des TRR 146
- Dr. Giovanni Settanni
- Staudingerweg 9
- D-55128 Mainz
- trr146ajPNmlt_tNt@duni-mainz.de