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
24 papers · 1 filter
Simulation of charge reversal in salty environments: Giant overcharging?
Olaf Lenz, Christian Holm
We have performed MD simulations of a highly charged colloid in a solution of 3:1 and additional 1:1 salt. The dependency of the colloid's inverted charge on the concentration of t…
Description of the dynamics of a random chain with rigid constraints in the path integral framework
Franco Ferrari, Jaroslaw Paturej, Thomas A. Vilgis
In this work we discuss the dynamics of a three dimensional chain which is described by generalized nonlinear sigma model The formula of the probability distribution of two topolog…
Thermodynamics of Peptide Aggregation Processes. An Analysis from Perspectives of Three Statistical Ensembles
Christoph Junghans, Michael Bachmann, Wolfhard Janke
We employ a mesoscopic model for studying aggregation processes of protein-like hydrophobic-polar heteropolymers. By means of multicanonical Monte Carlo computer simulations, we fi…
Adsorption of Multi-block and Random Copolymer on a Solid Surface: Critical Behavior and Phase Diagram
Swati Bhattacharya, Hsiao-Ping Hsu, Andrey Milchev +2
The adsorption of a single multi-block -copolymer on a solid planar substrate is investigated by means of computer simulations and scaling analysis. It is shown that the proble…
The design of Kinetic Functionals for Many-Body Electron Systems : Combining analytical theory with Monte Carlo sampling of electronic configurations
Luca M. Ghiringhelli, Luigi Delle Site
In a previous work [L.Delle Site, J.Phys.A 40, 2787 (2007)] the derivation of an analytic expression for the kinetic functional of a many-body electron system has been proposed. Th…
Modeling Diffusive Dynamics in Adaptive Resolution Simulation of Liquid Water
Silvina Matysiak, Cecilia Clementi, Matej Praprotnik +2
We present a dual-resolution molecular dynamics (MD) simulation of liquid water employing a recently introduced Adaptive Resolution Scheme (AdResS). The spatially adaptive molecula…
Some fundamental problems for an energy conserving adaptive resolution molecular dynamics scheme
L. Delle Site
Adaptive resolution molecular dynamics (MD) schemes allow for changing the number of degrees of freedom on the fly and preserve the free exchange of particles between regions of di…
Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat
Christoph Junghans, Matej Praprotnik, Kurt Kremer
We introduce a variation of the dissipative particle dynamics (DPD) thermostat that allows for controlling transport properties of molecular fluids. The standard DPD thermostat act…
Importance of hydrodynamic shielding for the dynamic behavior of short polyelectrolyte chains
Kai Grass, Ute Böhme, Ulrich Scheler +2
The dynamic behavior of polyelectrolyte chains in the oligomer range is investigated with coarse-grained molecular dynamics simulation and compared to data obtained by two differen…
The optimal P3M algorithm for computing electrostatic energies in periodic systems
V. Ballenegger, J. J. Cerda, Ch. Holm +1
We optimize Hockney and Eastwood's Particle-Particle Particle-Mesh (P3M) algorithm to achieve maximal accuracy in the electrostatic energies (instead of forces) in 3D periodic char…
Statistical Mechanics of the Fluctuating Lattice Boltzmann Equation
Burkhard Duenweg, Ulf D. Schiller, Anthony J. C. Ladd
We propose a new formulation of the fluctuating lattice Boltzmann equation that is consistent with both equilibrium statististical mechanics and fluctuating hydrodynamics. The form…
A path integral approach to the dynamics of a random chain with rigid constraints
Franco Ferrari, Jaroslaw Paturej, Thomas A. Vilgis
In this work the dynamics of a freely jointed random chain which fluctuates at constant temperature in some viscous medium is studied. The chain is regarded as a system of small pa…
Levy-Lieb constrained-search formulation as a minimization of the correlation functional
L. Delle Site
The constrained-search formulation of Levy and Lieb, which formally defines the exact Hohenberg-Kohn functional for any N-representable electron density, is here shown to be equiva…
Contact lines for fluid surface adhesion
Markus Deserno, Martin M. Mueller, Jemal Guven
When a fluid surface adheres to a substrate, the location of the contact line adjusts in order to minimize the overall energy. This adhesion balance implies boundary conditions whi…
Solvation of positive ions in water: The dominant role of water-water interaction
Christian Krekeler, Luigi Delle Site
Local polarization effects, induced by mono and divalent positive ions in water, influence (and in turn are influenced by) the large scale structural properties of the solvent. Exp…
Driven polymer translocation through a nanopore: a manifestation of anomalous diffusion
J. L. A. Dubbeldam, A. Milchev, V. G. Rostiashvili +1
We study the translocation dynamics of a polymer chain threaded through a nanopore by an external force. By means of diverse methods (scaling arguments, fractional calculus and Mon…
Balancing torques in membrane-mediated interactions: Exact results and numerical illustrations
Martin Michael Mueller, Markus Deserno, Jemal Guven
Torques on interfaces can be described by a divergence-free tensor which is fully encoded in the geometry. This tensor consists of two terms, one originating in the couple of the s…
Effective triplet interactions in nematic colloids
Mykola Tasinkevych, Denis Andrienko
Three-body effective interactions emerging between parallel cylindrical rods immersed in a nematic liquid crystals are calculated within the Landau-de Gennes free energy descriptio…
Globular Structures of a Helix-Coil Copolymer: Self-Consistent Treatment
Christian Nowak, Vakhtang G. Rostiashvili, Thomas A. Vilgis
A self-consistent field theory was developed in the grand-canonical ensemble formulation to study transitions in a helix-coil multiblock globule. Helical and coil parts are treated…
Water on Pt(111): the importance of proton disorder
Luigi Delle Site, Luca M. Ghiringhelli, Oliviero Andreussi +2
The structure of a water adlayer on Pt(111) surface is investigated by extensive first principle calculations. Only allowing for proton disorder the ground state energy can be foun…
Charge mobility of discotic mesophases: A multiscale quantum/classical study
J. Kirkpatrick, V. Marcon, J. Nelson +2
A correlation is established between the molecular structure and charge mobility of discotic mesophases of hexabenzocoronene derivatives by combining electronic structure calculati…
An analytic expression for the electronic correlation term of the kinetic functional
L. Delle Site
We propose an analytic formula for the non-local Fisher information functional, or electronic kinetic correlation term, appearing in the expression of the kinetic density functiona…
A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation
Matej Praprotnik, Luigi Delle Site, Kurt Kremer
We report adaptive resolution molecular dynamics simulations of a flexible linear polymer in solution. The solvent, i.e., a liquid of tetrahedral molecules, is represented within a…
Polymer translocation through a nanopore - a showcase of anomalous diffusion
J. L. A. Dubbeldam, A. Milchev, V. G. Rostiashvili +1
The translocation dynamics of a polymer chain through a nanopore in the absence of an external driving force is analyzed by means of scaling arguments, fractional calculus, and com…