Related papers: Aggregation of theta-polymers in spherical confine…
We study the effect of a gradient of solvent quality on the coil-globule transition for a polymer in a narrow pore. A simple self-attracting self-avoiding walk model of a polymer in solution shows that the variation in the strength of…
Monte Carlo computer simulations are used to study the segregation behaviour of two polymers under cylindrical confinement. Using a multiple-histogram method, the conformational free energy, F, of the polymers was measured as a function of…
Two ring polymers close to each other in space may be either in a segregated phase if there is a strong repulsion between monomers in the polymers, or intermingle in a mixed phase if there is a strong attractive force between the monomers.…
We report simulation results on melts of entangled linear polymers confined in a free-standing thin film. We study how the geometric constraints imposed by the confinement alter the entanglement state of the system compared to the…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…
Chain-like macromolecules in solution, whether biological or synthetic, transform from an extended conformation to a compact one when temperature or other system parameters change. This collapse transition is relevant in various phenomena,…
Equilibration of polymer melts containing highly entangled long polymer chains in confinement or with free surfaces is a challenge for computer simulations. We approach this problem by first studying polymer melts based on the soft-sphere…
We study the effects of long range interactions on the phases observed in cohesive granular materials. At high vibration amplitudes, a gas of magnetized particles is observed with velocity distributions similar to non-magnetized particles.…
We study the aggregation of peptides using the discrete molecular dynamics simulations. At temperatures above the alpha-helix melting temperature of a single peptide, the model peptides aggregate into a multi-layer parallel beta-sheet…
The dissipative nature of heat transfer relaxes thermal flows to an equilibrium state that is devoid of temperature gradients. The distance to reach an equilibrium temperature -- the thermal entrance length -- is a consequence of diffusion…
In the cell, protein complexes form relying on specific interactions between their monomers. Excluded volume effects due to molecular crowding would lead to correlations between molecules even without specific interactions. What is the…
When the density of a nuclear system is decreased, homogeneous states undergo the so-called Mott transition towards clusterised states, e.g. alpha clustering, both in nuclei and in nuclear matter. Here we investigate such a quantum phase…
The structure and function of polymers in confined environments, e.g., biopolymers in the cytoplasm of a cell, are strongly affected by macromolecular crowding. To explore the influence of solvent quality on conformations of crowded…
We present results from Molecular Dynamics simulations of the thermal glass transition in a dense polymer melt. In previous work we compared the simulation data with the idealized version of mode coupling theory (MCT) and found that the…
Alpha-particle (quartet) condensation in homogeneous spin-isospin symmetric nuclear matter is investigated. The usual Thouless criterion for the critical temperature is extended to the quartet case. The in-medium four-body problem is…
The source of high redshift dust is currently under debate. One possibility are the ejecta of pair-instability and core collapse supernovae. However, it is uncertain how much newly formed dust can survive the supernova reverse shock and be…
Dynamics of a polymer chain in solution gets significantly affected by the temperature and the frictional forces arising due to solvent viscosity. Here, using an explicit solvent framework for polymer simulation with the liberty to tune the…
We investigate the mechanical behavior of a confined granular packing of irregular polyhedral particles under repeated heating and cooling cycles by means of numerical simulations with the Non-Smooth Contact Dynamics method. Assuming a…
Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on…
Adsorption at an attractive surface in a system with particles self-assembling into small clusters is studied by Molecular dynamics (MD) simulation. We assume Lennard-Jones plus repulsive Yukawa tail interactions, and focus on small…