Related papers: Comparing different coarse-grained potentials for …
The core-core structure factor of dense star polymer solutions in a good solvent is shown theoretically to exhibit an unusual behaviour above the overlap concentration. Unlike usual liquids, these solutions display a structure factor whose…
Solutions of interacting linear polymers are mapped onto a system of ``soft'' spherical particles interacting via an effective pair potential. This coarse-graining reduces the individual monomer-level description to a problem involving only…
In recent papers, we have argued that kinetically constrained coarse grained models can be applied to understand dynamic properties of glass forming materials, and we have used this approach in various applications that appear to validate…
We propose the first, to our knowledge, coarse-grained modeling strategy for peptides where the effect of changes of the pH can be efficiently described. The idea is based on modeling the effects of the pH value on the main driving…
We study swelling and structural properties of ionic microgel suspensions within a comprehensive coarse-grained model that combines the polymeric and colloidal natures of microgels as permeable, compressible, charged spheres governed by…
We test the validity of some widely used phenomenological criteria for the localization of the fluid-solid transition thresholds against the phase diagrams of particles interacting through the exp-6, inverse-power-law, and Gaussian…
Star polymers can exhibit a heterogeneous dynamical behavior due to their internal structure. In this work we employ atomistic molecular dynamics simulations to study translational motion in non-entangled polystyrene and poly(ethylene…
Properties of candidate stars, forming out of molecular clouds, depend on the ambient conditions of the parent cloud. We present a series of 2D and 3D simulations of fragmentation of molecular clouds in starburst regions as well as clouds…
We report on the linear viscoelastic properties of mixtures comprising multiarm star (as model soft colloids) and long linear chain homopolymers in a good solvent. In contrast to earlier works, we investigated symmetric mixtures (with a…
Numerically optimized reduced descriptions of macromolecular liquids often present thermodynamic inconsistency with atomistic level descriptions even if the total correlation function, i.e. the structure, appears to be in agreement. An…
We present 1D numerical simulations aimed at studying the hot-flasher scenario for the formation of He-rich subdwarf stars. Sequences were calculated for a wide range of metallicities and physical assumptions, such as the stellar mass at…
We extend our previously developed coarse-graining strategy for linear polymers with a tunable number n of effective atoms (blobs) per chain [D'Adamo et al., J. Chem. Phys. 137, 4901 (2012)] to polymer systems in thermal crossover between…
We use a suite of high resolution molecular cloud simulations carried out with the moving mesh code Arepo to explore the nature of star-forming filaments. The simulated filaments are identified and categorised from column density maps in…
Determination of heat transfer coefficients for flowing packed particle beds is essential to the design of particle heat exchangers, and other thermal processes. While such dense granular flows fall into the well-known plug-flow regime, the…
This contribution briefly reviews some recent work demonstrating the partial breakdown of the colloidal fluid <--> atomic fluid analogy. The success of liquid state theory for atomic fluids stems in part from the van der Waals picture,…
The dependence of the lower critical solution temperature (LCST) of charged, thermosensitive copolymers on their charge fraction and the salt concentration is investigated by employing systematic cloud-point experiments and analytical…
There exists a variety of theories of the glass transition and many more numerical models. But because the models need built-in complexity to prevent crystallization, comparisons with theory can be difficult. We study the dynamics of a…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
The superconducting properties of a layered system are analyzed for the cases of zero- and non-zero angular momentum of the pairs. The effective thermodynamic potential for the quasi-2D XY-model for the gradients of the phase of the order…
Star polymer undergoes a transformation from a group of loosely coupled chains at low number of arms to a dense hairy colloid at their high number. This change affects solubility, aggregation and rheological behavior and is of much…