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We perform a generalized-ensemble simulation of a small peptide taking the interactions among all atoms into account. From this simulation we obtain thermodynamic quantities over a wide range of temperatures. In particular, we show that the…
A simple three-dimensional model of a fluid whose constituent particles interact via a short range attractive and long range repulsive potential is used to model the aggregation into large spherical-like clusters made up of hundreds of…
Composite systems, where couplings are of two types, a combination of strong dilute and weak dense couplings of Ising spins, are examined through the replica method. The dilute and dense parts are considered to have independent canonical…
We present a quantitative comparison between extensive Monte Carlo simulations and self-consistent field calculations on the phase diagram and wetting behavior of a symmetric, binary (AB) polymer blend confined into a film. The flat walls…
The coil-globule transition of an energy polydisperse chain, a model heteropolymer system where the number of monomer species is as large as the total number of monomers, is studied by means of computer simulations. In this study, we…
We study holographic entanglement entropy and revisit thermodynamics and confinement in the dilaton-gravity system. Our analysis focuses on a solvable class of backgrounds that includes AdS and linear dilaton spacetimes as particular cases,…
We propose a novel component to the understanding of the temperature structure of galaxy clusters which does not rely on any heating or cooling mechanism. The new ingredient is the use of non-extensive thermo-statistics which is based on…
We present a simple unifying model for crystallization and melting temperatures by showing that homogeneous nucleation and phase transformations driven by thickening of pre-existing surface layers are limiting conditions of the more general…
Very recently the effect of equisized charged hard sphere solutes in a mixture with core-softened fluid model on the structural and thermodynamic anomalies of the system has been explored in detail by using Monte Carlo simulations and…
Athermal (i.e. zero-temperature) under-constrained systems are typically floppy, but they can be rigidified by the application of external strain. Following our recently developed analytical theory for the athermal limit, here and in the…
The onset of quartetting, i.e. alpha-particle condensation, in symmetric nuclear matter is studied with the help of an in-medium modified four nucleon equation. It is found that at very low density quartetting wins over pairing, because of…
Thermal conduction in the intracluster medium has been proposed as a possible heating mechanism for offsetting central cooling losses in rich clusters of galaxies. In this study, we introduce a new formalism to model conduction in a diffuse…
We introduce an aggregation process based on \emph{templating}, where a specified number of constituent clusters must assemble on a larger aggregate, which serves as a scaffold, for a reaction to occur. A simple example is a dimer scaffold,…
We use discontinuous molecular dynamics and grand-canonical transition-matrix Monte Carlo simulations to explore how confinement between parallel hard walls modifies the relationships between packing fraction, self-diffusivity, partial…
We consider polymers made of magnetic monomers (Ising or Heisenberg-like) in a good solvent. These polymers are modeled as self-avoiding walks on a cubic lattice, and the ferromagnetic interaction between the spins carried by the monomers…
We simulate a model of self-propelled disks with soft repulsive interactions confined to a box in two dimensions. For small rotational diffusion rates, monodisperse disks spontaneously accumulate at the walls. At low densities, interaction…
Exchange interactions in spin systems can give rise to quantum entanglement in the ground and thermal states of the systems. In this paper, we consider a spin tetramer, with spins of magnitude 1/2, in which the spins interact via…
The temperature profile (TP) of the intracluster medium (ICM) is of primeval importance for deriving the dynamical parameters of the largest equilibrium systems known in the universe, in particular their total mass profile. Analytical…
In this study, we propose a theoretical framework to investigate the interactions between flexible polymer chains, specifically polyelectrolytes (PEs). By calculating the system's free energy while considering position-dependent mutual…
We investigate the structure of a dilute mixture of amphiphilic dimers and spherical particles, a model relevant to the problem of encapsulating globular "guest" molecules in a dispersion. Dimers and spheres are taken to be hard particles,…