Related papers: Deriving Reliable Nucleation Rates from Metadynami…
Nucleation in the supercooled Yukawa system is relevant for addressing current challenges in understanding a range of crystallizing systems including white dwarf (WD) stars. We use both brute force and seeded molecular dynamics simulations…
Using a simple density functional theory (DFT) we determine the height of the free energy barrier for forming a droplet of the liquid phase from the metastable gas phase for a model colloidal fluid exhibiting competing interactions. The…
The well-known classical nucleation theory (CNT) for the free energy barrier towards formation of a nucleus of critical size of the new stable phase within the parent metastable phase fails to take into account the influence of other…
Simple practical expressions are put forward, which allow to estimate thermodynamic properties of Yukawa fluids in a wide range of coupling, up to the fluid-solid phase transition. These expressions demonstrate excellent agreement with the…
We perform microscopic simulations of the thermal relaxation of warm neutral plasmas of astrophysical importance. Using Molecular Dynamics we study the thermal relaxation of a hot neutral fluid of finite-size neutron-rich ions kept in a…
Accurate estimate of nucleation rate is crucial for the study of ice nucleation and ice-promoting/anti-freeze strategies. Within the framework of Classical Nucleation Theory (CNT), the estimate of ice nucleation rate is very sensitive to…
With the help of metadynamics it is possible to calculate efficiently the free energy of systems displaying high energy barriers as a function of few selected "collective variables". In doing this, the contribution of all the other degrees…
Monte Carlo simulations of crystal nuclei coexisting with the fluid phase in thermal equilibrium in finite volumes are presented and analyzed, for fluid densities from dense melts to the vapor. Generalizing the lever-rule for two-phase…
We simulate the homogeneous nucleation of ice from supercooled liquid water at 220 K in the isobaric-isothermal ensemble using the MW monatomic water potential. Monte Carlo simulations using umbrella sampling are performed in order to…
A simple analytical approach to estimate thermodynamic properties of model Yukawa systems is presented. The approach extends the traditional Debye-H\"{u}ckel theory into the regime of moderate coupling and is able to qualitatively reproduce…
The phase diagram of the attractive hard-core Yukawa fluid derived previously [M. Robles and M. L\'opez de Haro, J. Phys. Chem. C 111, 15957 (2007)] is used to obtain the liquid-vapor coexistence curve of real water. To this end, the value…
Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables(CVs) it can explore complex free energy surfaces…
We reconsider the applicability of classical nucleation theory (CNT) to the calculation of the free energy of solid cluster formation in a liquid and its use to the evaluation of interface free energies from nucleation barriers. Using two…
Using numerical simulations, we investigate the equilibrium dynamics of a single component fluid with Yukawa interaction potential. We show that, for a wide range of densities and temperatures, the dynamics of the system are in striking…
We develop a method to calculate the prefactor in the expression for the bubble nucleation rate. A fermion with Yukawa coupling is considered where a step potential can be used as a good approximation in the thin wall limit. Corrections due…
The task of a first principles theoretical calculation of the rate of gas to liquid nucleation has remained largely incomplete despite the existence of reliable results from unbiased simulation studies at large supersaturation. Although the…
Despite the strength of Molecular Dynamics simulations in providing insights into the microscopic details of phenomenon in many fields in materials science, physics and biology, the biggest barrier is its limited timescale which is several…
Explicit analytical expressions for Helmholtz free energy, chemical potential, entropy and pressure of the multi-component dimerizing Yukawa hard-sphere fluid are presented. These expressions are written in terms of the Blum's scaling…
Studying the crystallization process of silicon is a challenging task since empirical potentials are not able to reproduce well the properties of both semiconducting solid and metallic liquid. On the other hand, nucleation is a rare event…
The study of chemical reactions in aqueous media is very important for its implications in several fields of science, from biology to industrial processes. Modelling these reactions is however difficult when water directly participates in…