Related papers: Solid-liquid phase coexistence and structural tran…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
The study of liquid-liquid phase transition has attracted considerable attention. One interesting example of such phenomenon is phosphorus for which the existence a first-order phase transition between a low density insulating molecular…
Droplets abound in nature and technology. In general, they are multicomponent, and, when out of equilibrium, with gradients in concentration, implying flow and mass transport. Moreover, phase transitions can occur, with either evaporation,…
Nucleation is generally viewed as a structural fluctuation that passes a critical size to eventually become a stable emerging new phase. However, this concept leaves out many details, such as changes in cluster composition and competing…
We investigate the phase behaviour of a two-dimensional colloidal model system of ultra-soft particles on a substrate which varies periodically along one spatial direction. Our calculations are based on mean-field density functional theory…
We study indented spherical colloids, interacting via depletion forces. These systems exhibit liquid-vapor phase transitions whose properties are determined by a combination of strong "lock-and-key" bonds and weaker non-specific…
The fragmentation of excited hypernuclear system formed in heavy ion collisions has been described by the canonical thermodynamical model extended to three component systems. The multiplicity distribution of the fragments has been analyzed…
Recently low-temperature structural transition has been reported for complex cubic compounds Cd6M (M=Ca, Yb, Y, rare earth) and it is believed that the transition is due to orientational ordering of an atomic shell in the icosahedral…
This article concerns the correspondence between thermodynamics and the morphology of simple fluids in terms of clusters. Definitions of clusters providing a geometric interpretation of the liquid-gas phase transition are reviewed with an…
As a model for a suspension of hard-sphere like colloidal particles where small nonadsorbing dissolved polymers create a depletion attraction, we introduce an effective colloid-colloid potential closely related to the Asakura-Oosawa model…
Soft particles are known to overlap and form stable clusters that self-assemble into periodic crystalline phases with density-independent lattice constants. We use molecular dynamics simulations in two dimensions to demonstrate that,…
For a system consisting of active soft spheres in three dimensions, we study the transition from a fluid where overlaps between particles can only occur for a short time after a collision to a state where clusters of overlapping particles…
First principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below $T_c\approx 1232K$. The low density phase is nearly tetra-coordinated, with a pseudogap at…
For particles confined to two dimensions, any curvature of the surface affects the structural, kinetic and thermodynamic properties of the system. If the curvature is non-uniform, an even richer range of behaviours can emerge. Using a…
Results of molecular dynamics simulations of fission reactions $Na_{10}^{2+} \to Na_7^+ + Na_3^+$ and $Na_{18}^{2+} \to 2 Na_9^+$ are presented. Dependence of the fission barriers on isomer structure of the parent cluster is analyzed. It is…
We study a chemical gelation model in two dimensions which includes both monomer aggregations and bond fluctuations. Our numerical simulation shows that a sol-gel transition occurs when an initial monomer concentration is above a critical…
A striking feature of the collective behavior of spherical microswimmers is that for sufficiently strong self-propulsion they phase-separate into a dense cluster coexisting with a low-density dis- ordered surrounding. Extending our previous…
We study the structure and elastic energy of the ground states of crystalline caps conforming to a spherical surface. These ground states consist of positive disclination defects in structures spanning from flat and weakly curved crystals…
Molecular dynamics simulations are performed to study the [100] and [111] orientations of the crystal-melt interface between an ordered two-component hard sphere with a NaCl structure and its coexisting binary hard-sphere fluid. The…
This paper shows by computer simulations that some crystalline systems have curves in their thermodynamic phase diagrams, so-called isomorphs, along which structure and dynamics in reduced units are invariant to a good approximation. The…