Related papers: Systematic Improvement of Classical Nucleation The…
Crystallization is one of the most important phase transformations of first order. In the case of metals and alloys, the liquid phase is the parent phase of materials production. The conditions of the crystallization process control the…
In this paper we introduce a new method to design interparticle interactions to target arbitrary crystal structures via the process of self-assembly. We show that it is possible to exploit the curvature of the crystal nucleation free-energy…
Despite the simplicity of the water molecule, the kinetics of ice nucleation under natural conditions can be complex. We investigated spontaneously grown ice nuclei using all-atom molecular dynamics simulations and found significant…
It has been shown recently that taking into account strong, weak, electromagnetic, and gravitational interactions, and fulfilling the global charge neutrality of the system, a transition layer will happen between the core and crust of…
We address problems arising in supersaturated systems of small atomic particles in solids. Nucleation processes in such systems do not seem to follow the classical interpretation but may be indicative of quantal nucleation partucularly at…
The curvature dependence of interfacial free energy, which is crucial in quantitatively predicting nucleation kinetics and the stability of bubbles and droplets, can be described in terms of the Tolman length {\delta}. For solid-liquid…
The thermodynamic structure of hot gas in galaxy clusters is sensitive to astrophysical processes and typically difficult to model with galaxy formation simulations. We explore the fraction of cool-core (CC) clusters in a large sample of…
A systematic study of fission-barrier dependence on excitation energy has been performed using the self-consistent finite-temperature Hartree-Fock+BCS (FT-HF+BCS) formalism with the SkM* Skyrme energy density functional. The calculations…
We derive density-dependent corrections to the in-medium nucleon-nucleon interaction from the leading-order chiral three-nucleon force. To this order there are six distinct one-loop diagrams contributing to the in-medium nucleon-nucleon…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…
Over the past two decades, a large number of studies addressed the topic of crystal nucleation in suspensions of hard spheres. The shared result of all these efforts is that, at low super-saturations, experimentally observed nucleation…
We investigate with computer simulations the effect of applying an electric field on the water-to-ice transition. We use a combination of state-of-the-art simulation techniques to obtain phase boundaries and crystal growth rates (direct…
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…
We study the heterogeneous nucleation of Ising model on complex networks under a non-equilibrium situation where the impurities perform degree-biased motion controlled by a parameter \alpha. Through the forward flux sampling and detailed…
Certain models with purely repulsive pair interactions can form cluster crystals with multiply-occupied lattice sites. Simulating these models' equilibrium properties is, however, quite challenging. Here, we develop an expanded…
The hard sphere crystal-liquid interfacial free energy, ($\gamma_{\rm cl}$), is determined from molecular dynamics simulations using a novel thermodynamic integration (TI) scheme. The advantage of this TI scheme compared to previous methods…
Line-tension-induced {scenario of heterogeneous nucleation} is studied for a lens-shaped nucleus with a finite contact angle nucleated on a spherical substrate and on the bottom of the wall of a spherical cavity. The effect of line tension…
Taking advantage of the advances in generative deep learning, particularly normalizing flow, a framework, called Boltzmann Generator, has recently been proposed for the purpose of generating equilibrium atomic configurations from the…
In recent decades, computer simulations have found increasingly widespread use as powerful tools of studying phase transitions in wide variety of systems. In the particular and very important case of aqueous systems, the commonly used…
Nuclei are prototypes of many-body open quantum systems. Complex aggregates of protons and neutrons that interact through forces arising from quantum chromo-dynamics, nuclei exhibit both bound and unbound states, which can be strongly…