Related papers: Gas-liquid Nucleation at Large Metastability
We present classical density functional theory calculations of the free energy landscape for fluids below their triple point as a function of density and crystallinity. We find that for both a model globular protein and for a simple atomic…
In the study of crystal nucleation via computer simulations, hard spheres are arguably the most extensively explored model system. Nonetheless, even in this simple model system, the complex thermodynamics of crystal nuclei can sometimes…
A long-standing goal of nuclear theory is to explain how the structure and dynamics of atomic nuclei and neutron-star matter emerge from the underlying interactions among protons and neutrons. Achieving this goal requires solving the…
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…
In this work we show that the standard method to obtain nucleation rate-predictions with the aid of atomistic Monte-Carlo simulations leads to nucleation rate predictions that deviate $3-5$ orders of magnitude from the recent brute-force…
The Classical Nucleation Theory allegedly fails to describe the temperature dependence of the homogeneous crystal nucleation rates below the temperature of maximum nucleation, $T_{\mathrm{max}}$. Possible explanations for this suspected…
The kinetics of nucleation of a core-shell composite nucleus that consists of a core of stable final phase surrounded by a wetting layer of intermediate metastable phase is studied using the kinetic theory of binary nucleation not only in…
Classical nucleation theory (CNT) is the most widely used framework to describe the early stage of first-order phase transitions. Unfortunately the different points of view adopted to derive it yield different kinetic equations for the…
Heterogeneous nucleation of a new bulk phase on a flat substrate can be associated with the surface phase transition called wetting transition. When this bulk heterogeneous nucleation occurs on a completely-wettable flat substrate with a…
The critical radius of a nucleus grown by diffusion in a solution is studied thermodynamically as well as kinetically. The thermodynamic growth equation called Zeldovich equation of classical nucleation theory (CNT) and the kinetic…
This paper introduces an enhanced Classical Nucleation Theory model to predict the cavitation inception pressure and to describe the behavior of nanoscale gaseous nuclei during cavitation. Validation is achieved through molecular dynamics…
The evaluation of the sub-saturation nuclear equation of state at finite temperature requires a proper state counting of the internal partition sum of nuclei which are immersed in the background of their continuum states. This classical…
We study the spontaneous nucleation and growth of sodium chloride crystals induced by controlled evaporation in confined geometries (microcapillaries) spanning several orders of magnitude in volume. In all experiments, the nucleation…
We present a new model of homogeneous aggregation that contains the essential physical ideas of the classical predecessors, the Becker-Doring and Lifshitz-Slyovoz models. These classical models, which give different predictions, are…
Nuclear Clusters (NCs) are common stellar systems in the centres of galaxies. Yet, the physical mechanisms involved in their formation are still debated. Using a parsec-resolution hydrodynamical simulation of a dwarf galaxy, we propose an…
We consider the nuclear shadowing in deep-inelastic scattering corresponding to kinematic regions accessible by future experiments at electron-ion colliders. The gluon distribution at small $x$ is obtained using an improved dipole model…
Using computer simulations, we validate a simple free energy model that can be analytically solved to predict the equilibrium size of self-limiting clusters of particles in the fluid state governed by a combination of short-range attractive…
The physical and chemical properties of metal nanoparticles differ significantly from those of free metal atoms as well as from the properties of bulk metals, and therefore, they may be viewed as a transition regime between the two physical…
Utilizing a partitioning method based on equal (or unequal) probabilities -- without incorporating the alpha-cluster ($\alpha$-cluster) model -- allows for the derivation of diverse topological configurations of nuclear fragments resulting…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…