2017 - Publications
Free-energy barriers for crystal nucleation from fluid phases
Peter Koss, Antonia Statt, Peter Virnau, Kurt Binder
Physical Review E 96, 042609 (2017)
Link: https://doi.org/10.1103/PhysRevE.96.042609
Estimation of the critical behavior in an active colloidal system with Vicsek-like interactions
Benjamin Trefz, Jonathan T. Siebert, Thomas Speck, Kurt Binder, Peter Virnau
The Journal of Chemical Physics 146, 074901 (2017)
Link: https://doi.org/10.1063/1.4975812
Anomalous critical slowdown at a first order phase transition in single polymer chains
Shuangshuang Zhang, Shuanhu Qi, Leonid I. Klushin, Alexander M. Skvortsov, Dadong Yan, Friederike Schmid
The Journal of Chemical Physics 147, 064902 (2017)
Link: https://doi.org/10.1063/1.4997435
Conformations and orientational ordering of semiflexible polymers in spherical confinement
Andrey Milchev, Sergei A. Egorov, Arash Nikoubashman, Kurt Binder
The Journal of Chemical Physics 146, 194907 (2017)
Link: https://doi.org/10.1063/1.4983131
Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats
S. Stalter, L. Yelash, N. Emamy, A. Statt, M. Hanke, M. Lukáčová-Medvid’ová, P. Virnau
Computer Physics Communications 224, 198-208 (2017)
Link: https://doi.org/10.1016/j.cpc.2017.10.016
Asymptotic preserving IMEX finite volume schemes for low Mach number Euler equations with gravitation
G. Bispen, M. Lukáčová-Medvid'ová, L. Yelash
Journal of Computational Physics 335, 222-248 (2017)
Link: https://doi.org/10.1016/j.jcp.2017.01.020
Reduced-order hybrid multiscale method combining the molecular dynamics and the discontinuous Galerkin method
N. Emamy, M. Lukácová-Medvid’ová, S. Stalter, P. Virnau, L. Yelash
VII International Conference on Computational Methods for Coupled Problems in Science and Engineering, Coupled Problems 2017, 15 pp. (2017)
Link: https://upcommons.upc.edu/server/api/core/bitstreams/d23e104d-eb34-4172-a25f-a88c2e732085/content
Flow properties and hydrodynamic interactions of rigid spherical microswimmers
Tapan Chandra Adhyapak, Sara Jabbari-Farouji
Physical Review E96 (5), (2017)
Link: https://doi.org/10.1103/PhysRevE.96.052608
Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes
Horacio V. Guzman, Christoph Junghans, Kurt Kremer, Torsten Stuehn
Physical Review E96 (5), (2017)
Link: https://doi.org/10.1103/PhysRevE.96.053311
Implicit-explicit and explicit projection schemes for the unsteady incompressible Navier-Stokes equations using a high-order dG method
Nehzat Emamy, Florian Kummer, Markus Mrosek, Martin Karcher, Martin Oberlack
Computers and Fluids 154, 285-295 (2017)
Link: https://doi.org/10.1016/j.compfluid.2017.06.003
MERCURY: a Transparent Guided I/O Framework for High Performance I/O Stacks
Giuseppe Congiu, Matthias Grawinkel, Federico Padua, James Morse, Tim Süß and André Brinkmann
25th Euromicro International Conference on Parallel, Distributed, and Network-Based Processing (PDP 2017), IEEE Press (2017)
Link: https://ieeexplore.ieee.org/abstract/document/7912624
Frequency-dependent hydrodynamic interaction between two solid spheres
Gerhard Jung, Friederike Schmid
Physics of Fluids 29 (12), 126101 (2017)
Link: https://doi.org/10.1063/1.5001565
Iterative Reconstruction of Memory Kernels
Gerhard Jung, Martin Hanke, Friederike Schmid
Journal of Chemical Theory and Computation 13 (6), 2481-2488 (2017)
Link: https://doi.org/10.1021/acs.jctc.7b00274
Role of the Intercrystalline Tie Chains Network in the Mechanical Response of Semicrystalline Polymers
Sara Jabbari-Farouji, Olivier Lamé, Michel Perez, Jörg Rottler, Jean-Louis Barrat
Physical Review Letters 118, 217802 (2017)
Link: https://doi.org/10.1103/PhysRevLett.118.217802
A Configurable Rule based Classful Token Bucket Filter Network Request Scheduler for the Lustre File System
Yingjin Qian, Xi LI, Shuichi Ihara, lingfang Zeng, Jürgen Kaiser, Tim Süß, Andre Brinkmann
SC'17: Proceedings of the international conference for high performance computing, networking, storage and analysis
Link: https://doi.org/10.1145/3126908.3126932
Conditional Reversible Work Coarse-Grained Models of Molecular Liquids with Coulomb Electrostatics – A Proof of Concept Study on Weakly Polar Organic Molecules
Gregor Deichmann, Nico F. A. van der Vegt
Journal of Chemical Theory and Computation 13 (12), 6158-6166 (2017)
Link: https://doi.org/10.1021/acs.jctc.7b00611
Evaluation of mapping schemes for systematic coarse graining of higher alkanes
Marco Dallavalle, Nico F. A. van der Vegt
Physical Chemistry Chemical Physics 19 (34), 23034-23042 (2017)
Link: https://doi.org/10.1039/c7cp03926c
Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles
Santosh Kumar Meena, Claire Goldmann, Douga Nassoko, Mahamadou Seydou, Thomas Marchandier, Simona Moldovan, Ovidiu Ersen, François Ribot, Corinne Chanéac, Clément Sanchez, David Portehault, Frederik Tielens, Marialore Sulpizi
ACS Nano11 (7), 7371-7381 (2017)
Link: https://doi.org/10.1021/acsnano.7b03616
π+–π+ stacking of imidazolium cations enhances molecular layering of room temperature ionic liquids at their interfaces
Fujie Tang, Tatsuhiko Ohto, Taisuke Hasegawa, Mischa Bonn, and Yuki Nagata
Physical Chemistry Chemical Physics 19, 2850 (2017)
Link: https://doi.org/10.1039/c6cp07034e
Communication: Is a coarse-grained model for water sufficient to compute Kapitza conductance on non-polar surfaces?
Vikram Reddy Ardham, Frédéric Leroy
The Journal of Chemical Physics 147 (15), 151102 (2017)
Link: http://doi.org/10.1063/1.5003199
Thermodynamics of atomistic and coarse-grained models of water on nonpolar surfaces
Vikram Reddy Ardham, Frédéric Leroy
The Journal of Chemical Physics 147 (7), 074702 (2017)
Link: http://doi.org/10.1063/1.4999337
Effects of Silica Surfaces on the Structure and Dynamics of Room-Temperature Ionic Liquids: A Molecular Dynamics Simulation Study
Tamisra Pal, Constantin Beck, Dominik Lessnich, Michael Vogel
The Journal of Physical Chemistry C 122 (1), 624-634 (2017)
Link: https://doi.org/10.1021/acs.jpcc.7b10567
Single molecule translocation in smectics illustrates the challenge for time-mapping in simulations on multiple scales
Biswaroop Mukherjee, Christine Peter, Kurt Kremer
The Journal of Chemical Physics 147 (11), 114501 (2017)
Link: https://doi.org/10.1063/1.5001482
Role of Dynamic Heterogeneities in Ionic Liquids: Insights from All-Atom and Coarse-Grained Molecular Dynamics Simulation Studies
Tamisra Pal, Michael Vogel
ChemPhysChem 18 (16), 2233-2242 (2017)
Link: https://doi.org/10.1002/cphc.201700504
Nonequilibrium Markov state modeling of the globule-stretch transition
Fabian Knoch, Thomas Speck
Physical Review E95 (1), (2017)
Link: https://doi.org/10.1103/PhysRevE.95.012503
Thermodynamic formalism for transport coefficients with an application to the shear modulus and shear viscosity
Thomas Palmer, Thomas Speck
The Journal of Chemical Physics 146 (12), 124130 (2017)
Link: https://doi.org/10.1063/1.4979124
The Hydrophobic Effect and the Role of Cosolvents
Nico F. A. van der Vegt, Divya Nayar
The Journal of Physical Chemistry B121 (43), 9986-9998 (2017)
Link: https://doi.org/10.1021/acs.jpcb.7b06453
Molecular origin of urea driven hydrophobic polymer collapse and unfolding depending on side chain chemistry
Divya Nayar, Angelina Folberth, Nico F. A. van der Vegt
Physical Chemistry Chemical Physics 19 (28), 18156-18161 (2017)
Link: https://doi.org/10.1039/c7cp01743j
Fréchet differentiability of molecular distribution functions I. L^∞ analysis
Martin Hanke
Letters in Mathematical Physics 108 (2), 285-306 (2017)
Link: https://doi.org/10.1007/s11005-017-1009-0
An inverse problem in statistical mechanics
Martin Hanke
in Oberwolfach Reports, Editor: Gerhard Huisken, ChapterReport No. 08/2017, EMS, Zürich, Series:Oberwolfach Reports, Vol.14, 424-426 (2017)
Link: https://doi.org/10.4171/OWR/2017/8
The PCPDTBT Family: Correlations between Chemical Structure, Polymorphism, and Device Performance
G. L. Schulz, F. S. U. Fischer, D. Trefz, A. Melnyk, A. Hamidi-Sakr, M. Brinkmann, D. Andrienko, S. Ludwigs
Macromolecules 50 (4), 1402-1414 (2017)
Link: https://doi.org/10.1021/acs.macromol.6b01698
Force probe simulations using a hybrid scheme with virtual sites
Ken Schäfer, Marco Oestereich, Jürgen Gauss, Gregor Diezemann
The Journal of Chemical Physics 147 (13), 134909 (2017)
Link: https://doi.org/10.1063/1.4986194
Force probe simulations of a reversibly rebinding system: Impact of pulling device stiffness
Stefan Jaschonek, Gregor Diezemann
The Journal of Chemical Physics 146 (12), 124901 (2017)
Link: https://doi.org/10.1063/1.4978678
Combined Experimental and Theoretical Investigation of Heating Rate on Growth of Iron Oxide Nanoparticles
Hamed Sharifi Dehsari, Maziar Heidari, Anielen Halda Ribeiro, Wolfgang Tremel, Gerhard Jakob, Davide Donadio, Raffaello Potestio, Kamal Asadi
Chemistry of Materials 29 (22), 9648-9656 (2017)
Link: https://doi.org/10.1021/acs.chemmater.7b02872
Particle Penetration into Polydisperse Polymer Brushes: A Theoretical Analysis
Shuanhu Qi
Macromolecular Theory and Simulations 26, 1700029 (2017)
Link: https://doi.org/10.1002/mats.201700029
Dynamic Density Functional Theories for Inhomogeneous Polymer Systems Compared to Brownian Dynamics Simulations
Shuanhu Qi, Friederike Schmid
Macromolecules 50 (24), 9831-9845 (2017)
Link: https://doi.org/10.1021/acs.macromol.7b02017
Hybrid particle-continuum simulations coupling Brownian dynamics and local dynamic density functional theory
Shuanhu Qi, Friederike Schmid
Soft Matter 13 (43), 7938-7947 (2017)
Link: https://doi.org/10.1039/c7sm01749a
Simulating copolymeric nanoparticle assembly in the co-solvent method: How mixing rates control final particle sizes and morphologies
Simon Keßler, Klaus Drese, Friederike Schmid
Polymer 126, 9-18 (2017)
Link: https://doi.org/10.1016/j.polymer.2017.07.057
Self-Assembly of Polymeric Particles in Poiseuille Flow: A Hybrid Lattice Boltzmann/External Potential Dynamics Simulation Study
Johannes Heuser, G. J. Agur Sevink, Friederike Schmid
Macromolecules 50 (11), 4474-4490 (2017)
Link: https://doi.org/10.1021/acs.macromol.6b02684
Combining cell-based hydrodynamics with hybrid particle-field simulations: efficient and realistic simulation of structuring dynamics
G. J. A. Sevink, F. Schmid, T. Kawakatsu, G. Milano
Soft Matter 13 (8), 1594-1623 (2017)
Link: https://doi.org/10.1039/c6sm02252a
Numerical analysis of the Oseen-type Peterlin viscoelastic model by the stabilized Lagrange-Galerkin method. Part I: a nonlinear scheme
Lukáčová-Medviďová, M.; Mizerová, H.; Notsu, H.; Tabata, M.
ESAIM Mathematical Modelling and Numerical Analysis 51 (5), 1637–1661. (2017)
Link: https://doi.org/10.1051/m2an/2016078
Numerical analysis of the Oseen-type Peterlin viscoelastic model by the stabilized Lagrange-Galerkin method, Part II: A linear scheme
M. Lukáčová-Medvid'ová, H. Mizerova, H. Notsu, M. Tabata
Mathematical Modelling and Numerical Analysis, (2017)
Link: https://doi.org/10.1051/m2an/2017032
An improved dissipative coupling scheme for a system of Molecular Dynamics particles interacting with a Lattice Boltzmann fluid
Nikita Tretyakov, Burkhard Dünweg
Computer Physics Communications 216, 102-108 (2017)
Link: https://doi.org/10.1016/j.cpc.2017.03.009
Global existence result for the generalized Peterlin viscoelastic model
Mária Lukáčová-Medvid'ová, Hana Mizerova, Sarka Necasova, Michael Renardy
SIAM Journal on Mathematical Analysis, 2950-2964 (2017)
Link: https://doi.org/10.1137/16M1068505
Energy-stable numerical schemes for multiscale simulations of polymer-solvent mixtures
M. Lukáčová-Medvid'ová, B. Duenweg, P. Strasser, N. Tretyakov
Mathematical Analysis of Contimuum Mechanics and Industrial Applications II ,Editor:Patrick van Meurs, Masato Kimura, Hirofumi Notsu,ChapterChap5: Interface Dynamics ,Pages1-12,Springer International Publishing AG/ Eds. Patrick van Meurs, Masato Kimura, Hirofumi Notsu (2017)
Link: https://doi.org/10.1007/978-981-10-6283-4_13
The electromagnetic nature of protein-protein interactions
Hildebrandt, A.K., Kemmer, T.. and Hildebrandt, A.
Conductive polymers: Electrical interactions in cell biology and medicine, Ze Zhang, Mahmoud Rouabhia, Simon E. Moulton, CRC Press (2017)
Link: https://www.taylorfrancis.com/chapters/edit/10.1201/9781315119007-7