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We investigate a novel variant of the exclusion process in which particles perform asymmetric nearest-neighbor jumps across a bond \((k, k+1)\) only if the preceding site \((k-1)\) is unoccupied. This next-nearest-neighbor constraint…
We study, using molecular dynamics techniques, how boundary conditions affect the process of fragmentation of finite, highly excited, Lennard-Jones systems. We analyze the behavior of the caloric curves (CC), the associated thermal response…
Competing short-range attractive (SA) and long range repulsive (LR) interactions have been invoked to describe colloid or protein solutions, as well as membrane proteins interactions mediated by lipid molecules. Using Langevin dynamics…
The thermodynamics of the discrete nonlinear Schr\"odinger equation in the vicinity of infinite temperature is explicitly solved in the microcanonical ensemble by means of large-deviation techniques. A first-order phase transition between a…
We introduce a massively parallel replica-exchange grand-canonical sampling algorithm to simulate materials at realistic conditions, in particular surfaces and clusters in reactive atmospheres. Its purpose is to determine in an automated…
Evaporation/condensation transition of the Potts model on square lattice is numerically investigated by the Wang-Landau sampling method. Intrinsically system size dependent discrete transition between supersaturation state and…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
Biomolecular condensates play essential roles in cellular processes, and recent efforts have focused on understanding their assembly and rational design principles. In this study, we have employed an explicit-solvent minimal statistical…
The critical point of the condensation transition for linear molecules adsorbed on square lattices, was studied by using an adaptation of the Histogram Reweighting technique. The results were obtained by means of grand canonical Monte Carlo…
The behavior of colloidal particles with a hard core and a soft shell has attracted the attention for researchers in the physical-chemistry interface not only due the large number of applications, but due the unique properties of these…
We establish a complete picture of condensation in the inclusion process in the thermodynamic limit with vanishing diffusion, covering all scaling regimes of the diffusion parameter and including large deviation results for the maximum…
The melting-like transition in disordered sodium clusters Na_N, with N=92 and 142 is studied by using a first-principles constant-energy molecular dynamics simulation method. Na_142, whose atoms are distributed in two (surface and inner)…
Coupled aggregation and sedimentation processes were studied by means of three dimensional computer simulations. For this purpose, a large prism with no periodic boundary conditions for the sedimentation direction was considered.…
Here we investigate how local properties of particles in a thermal bath influence the thermodynamics of the bath. We utilize nanothermodynamics, based on two postulates: that small systems can be treated self-consistently by coupling to an…
The melting of a homopolymer double-stranded (ds) deoxyribonucleic acid (DNA) in the dilute limit is studied numerically in the presence of an attractive and impenetrable surface on a simple cubic lattice. The two strands of the DNA are…
It is established that liquid metals exhibit surface layering at the liquid-vapor interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of…
A thermodynamic model for a mixture of alkanethiol-coated nanoparticles (NPs) and low molecular weight (non-polymeric) solvent is developed, and calculations of liquid-liquid phase equilibrium for different values of NP core radius,…
A specific absorption rate of a dilute assembly of various random clusters of iron oxide nanoparticles in alternating magnetic field has been calculated using Landau- Lifshitz stochastic equation. This approach simultaneously takes into…
Morphological transitions of phase separation associated with the asymmetry of lipid composition were investigated using micrometer-sized vesicles of lipid bilayers made from a lipid mixture. The complete macro-phase-separated morphology…
By means of multicanonical computer simulations, we investigate thermodynamic properties of the aggregation of interacting semiflexible polymers. We analyze a mesoscopic bead-stick model, where nonbonded monomers interact via Lennard-Jones…