Related papers: Combining rare events techniques: phase change in …
The thermodynamics of phase transitions between phases that are size-mismatched but coherent differs from conventional stress-free thermodynamics. Most notably, in open systems such phase transitions are always associated with hysteresis.…
Segregation at surfaces of metal-covalent binary liquids is often non-classical and in extreme cases such as AuSi, the surface crystallizes above the melting point. In this study, we employ atomic-scale computational frameworks to study the…
We study the collective behavior of binary mixture of self-propelled particles. Particles moves along their heading direction with {\it variable speed} and interact through short range alignment interaction. A variable speed parameter…
Using molecular dynamic simulations we study a waterlike model confined between two fixed hydrophobic plates. The system is tested for density, diffusion and structural anomalous behavior and compared with the bulk results. Within the range…
We present results of temperature dependent measurements of dynamics of micellar nanoparticle - polymer composites of fixed volume fraction and variable polymer chain grafting density. For nanoparticles with lower grafting density we…
Lateral microsegregation in a monolayer of a binary mixture of particles or macromolecules is studied by MD simulations in a generic model with the interacting potentials inspired by effective interactions in biological or soft-matter…
We use a random pinning procedure to study amorphous order in two glassy spin models. On increasing the concentration of pinned spins at constant temperature, we find a sharp crossover (but no thermodynamic phase transition) from bulk…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
Magnetic nanoparticles are important building blocks for future technologies ranging from nano-medicine to spintronics. Many related applications require nanoparticles with tailored magnetic properties. However, despite significant efforts…
It is well known that energy dissipation and finite size can deeply affect the dynamics of granular matter, often making usual hydrodynamic approaches problematic. Here we report on the experi-mental investigation of a small model system,…
Nested sampling was employed to investigate adsorption equilibria on the truncated-octahedral Lennard-Jones nanocluster LJ$_{38}$ while systematically varying adsorbate-surface well depth and Lennard-Jones size parameters. Evaluation of the…
Scaling down materials to an atomic-layer level produces rich physical and chemical properties as exemplified in various two-dimensional (2D) crystals extending from graphene, transition metal dichalcogenides to black phosphorous. This is…
We report size-dependent melting of spherical copper nanoparticles embedded into silica matrix. Based on the temperature dependence of the surface plasmon resonance energy and its width we observe two distinct melting regimes. For particles…
The features of turbulence modulation produced by a heavy loaded suspension of small solid particles or liquid droplets are discussed by using a physically-based regularisation of particle-fluid interactions. The approach allows a robust…
We investigate bulk thermodynamic and microscopic structural properties of amorphous solids in the framework of the phase-field crystal (PFC) model. These are metastable states with a non-uniform density distribution having no long-range…
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive step potential. Using free-energy calculations, we have determined the equilibrium phase diagram of this…
We study the slow phase of thermally activated magnetic relaxation in finite two-dimensional ensembles of dipolar interacting ferromagnetic nanoparticles whose easy axes of magnetization are perpendicular to the distribution plane. We…
The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…
Nanostructured rare-earth-ion doped materials are increasingly being investigated for on-chip implementations of quantum information processing protocols as well as commercial applications such as fluorescent lighting. However, achieving…
Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation,…