1.5k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Max Planck SocietyDE168 papers
- Johannes Gutenberg University MainzDE62 papers
- Centre National de la Recherche ScientifiqueFR35 papers
- Bulgarian Academy of SciencesBG25 papers
- Swiss Federal Laboratories for Materials Science and TechnologyCH21 papers
- Monash UniversityAU19 papers
- University of BernCH19 papers
- University of SzczecinPL17 papers
- Technische Universität DarmstadtDE16 papers
- Technische Universität DresdenDE16 papers
- Institute of Physical ChemistryPL15 papers
- Goethe University FrankfurtDE13 papers
21 papers · 1 filter
Rheology of Ring Polymer Melts: From Linear Contaminants to Ring/Linear Blends
Jonathan D. Halverson, Gary S. Grest, Alexander Y. Grosberg +1
Ring polymers remain a major challenge to our current understanding of polymer dynamics. Experimental results are difficult to interpret because of the uncertainty in the purity an…
Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir
Sebastian Fritsch, Simon Poblete, Christoph Junghans +3
For simulation studies of (macro) molecular liquids it would be of significant interest to be able to adjust or increase the level of resolution within one region of space, while a…
Force-induced breakdown of flexible polymerized membrane
J. Paturej, H. Popova, A. Milchev +1
We consider the fracture of a free-standing two-dimensional (2D) elastic-brittle network to be used as protective coating subject to constant tensile stress applied on its rim. Usi…
Detailed study of N,N'-(diisopropylphenyl)- terrylene-3,4:11,12-bis(dicarboximide) as electron acceptor for solar cells application
Julien Gorenflot, Andreas Sperlich, Andreas Baumann +6
We report on terrylene-3,4:11,12-bis(dicarboximide) (TDI) as electron acceptor for bulk-heterojunction solar cells using poly(3-hexyl thiophene) (P3HT) as complementary donor compo…
Forced translocation of a polymer: dynamical scaling vs. MD-simulation
J. L. A. Dubbeldam, V. G. Rostiashvili, A. Milchev +1
We suggest a theoretical description of the force-induced translocation dynamics of a polymer chain through a nanopore. Our consideration is based on the tensile (Pincus) blob pict…
Thermal decomposition of a honeycomb-network sheet - A Molecular Dynamics simulation study
J. Paturej, H. Popova, A. Milchev +1
The thermal degradation of a graphene-like two-dimensional triangular membrane with bonds undergoing temperature-induced scission is studied by means of Molecular Dynamics simulati…
Studying Flow Close to an Interface by Total Internal Reflection Fluorescence Cross Correlation Spectroscopy: Quantitative Data Analysis
R. Schmitz, S. Yordanov, H. J. Butt +2
Total Internal Reflection Fluorescence Cross Correlation Spectroscopy (TIR-FCCS) has recently (S. Yordanov et al., Optics Express 17, 21149 (2009)) been established as an experimen…
Dynamics of pulled desorption with effects of excluded volume interaction: The p-Laplacian diffusion equation and its exact solution
K. L. Sebastian, V. G. Rostiashvili, T. A. Vilgis
We analyze the dynamics of desorption of a polymer molecule which is pulled at one of its ends with force , trying to desorb it. We assume a monomer to desorb when the pulling f…
First-principles modeling of the polycyclic aromatic hydrocarbons reduction
D. W. Boukhvalov, X. Feng, K. Müllen
Density functional theory modelling of the reduction of realistic nanographene molecules (C42H18, C48H18 and C60H24) by molecular hydrogen evidences for the presence of limits in t…
Hierarchies in Nucleation Transitions
Christoph Junghans, Wolfhard Janke, Michael Bachmann
We discuss the hierarchy of subphase transitions in first-order-like nucleation processes for an exemplified aggregation transition of heteropolymers. We perform an analysis of the…
Statistical Mechanics of Aggregation and Crystallization for Semiflexible Polymers
Christoph Junghans, Michael Bachmann, Wolfhard Janke
By means of multicanonical computer simulations, we investigate thermodynamic properties of the aggregation of interacting semiflexible polymers. We analyze a mesoscopic bead-stick…
The momentum distribution of the homogeneous electron gas
Markus Holzmann, Bernard Bernu, Carlo Pierleoni +4
We calculate the off-diagonal density matrix of the homogeneous electron gas at zero temperature using unbiased Reptation Monte Carlo for various densities and extrapolate the mome…
Molecular Dynamics Simulation Study of Nonconcatenated Ring Polymers in a Melt: II. Dynamics
Jonathan D. Halverson, Won Bo Lee, Gary S. Grest +2
Molecular dynamics simulations were conducted to investigate the dynamic properties of melts of nonconcatenated ring polymers and compared to melts of linear polymers. The longest…
Molecular Dynamics Simulation Study of Nonconcatenated Ring Polymers in a Melt: I. Statics
Jonathan D. Halverson, Won Bo Lee, Gary S. Grest +2
Molecular dynamics simulations were conducted to investigate the structural properties of melts of nonconcatenated ring polymers and compared to melts of linear polymers. The longe…
Atomistic calculation of the thermal conductance of large scale bulk-nanowire junctions
Ivan Duchemin, Davide Donadio
We have developed an efficient scalable kernel method for thermal transport in open systems, with which we have computed the thermal conductance of a junction between bulk silicon…
Polymer chain scission at constant tension - an example of force-induced collective behaviour
J. Paturej, A. Milchev, V. G. Rostiashvili +1
The breakage of a polymer chain of segments, coupled by anharmonic bonds with applied constant external tensile force is studied by means of Molecular Dynamics simulation. We show…
Dynamics of two topologically entangled chains
F. Ferrari, J. Paturej, M. Piatek +1
Starting from a given topological invariant, we argue that it is possible to construct a topological field theory with a finite number of Feynman diagrams and an amplitude of gauge…
Thermal Degradation of Unstrained Single Polymer Chain: Non-linear Effects at Work
J. Paturej, A. Milchev, V. G. Rostiashvili +1
We examine the thermally-induced fracture of an unstrained polymer chain of discrete segments coupled by an anharmonic potential by means of Molecular Dynamics simulation with a La…
Thermal Degradation of Adsorbed Bottle-Brush Macromolecules: Molecular Dynamics Simulation
Andrey Milchev, Jaroslaw Paturej, Vakhtang G. Rostiashvili +1
The scission kinetics of bottle-brush molecules in solution and on an adhesive substrate is modeled by means of Molecular Dynamics simulation with Langevin thermostat. Our macromol…
The Amplitude Equation for the Rosensweig Instability in Magnetic Fluids and Gels
Stefan Bohlius, Harald Pleiner, Helmut R. Brand
The Rosensweig instability has a special character among the frequently discussed instabilities. One distinct property is the necessary presence of a deformable surface, and anothe…
Characterization of the Melting Transition in Two Dimensions at Vanishing External Pressure Using Molecular Dynamics Simulations
Daniel Asenjo, Fernando Lund, Simón Poblete +2
A molecular dynamics study of a two dimensional system of particles interacting through a Lennard-Jones pairwise potential is performed at fixed temperature and vanishing external…