Related papers: A fast simulator for polycrystalline processes wit…
The demanding experimental access to the ultrafast dynamics of materials challenges our understanding of their electronic response to applied strong laser fields. For this purpose, trapped ultracold atoms with highly controllable potentials…
Melting and solidification processes are often affected by natural convection of the liquid, posing a multi-physics problem involving fluid flow, convective and diffusive heat transfer, and phase-change reactions. Enthalpy methods formulate…
The melting transitions of a colloidal lattice confined to a two-dimensional ($2D$) periodic substrate of square symmetry are studied using Monte Carlo simulations. When the strengths of interparticle and particle-substrate interactions are…
Phase change materials are the most promising candidates for the realization of artificial synapsis for neuromorphic computing. Different resistance levels corresponding to analogic values of the synapsis conductance can be achieved by…
A recent reformulation [1] of the problem of Coulomb gases in the presence of a dynamical dielectric medium showed that finite temperature simulations of such systems can be accomplished on the basis of completely local Hamiltonians on a…
We analize two anisotropic atom-atom models used to describe the crystalline alpha,beta and gamma phases of S8 crystals, the most stable compound of elemental sulfur in solid phases, at ambient pressure and T<=400 K. The calculations are…
We propose and study a model for the equilibrium statistical mechanics of a pressurised semiflexible polymer ring. The Hamiltonian has a term which couples to the algebraic area of the ring and a term which accounts for bending…
Phase change materials are exploited in non-volatile electronic memories and photonic devices that rely on a fast and reversible transformation between the amorphous and crystalline phase upon heating. The recrystallization of the amorphous…
A simple numerical model which calculates the kinetics of crystallization involving randomly distributed nucleation and isotropic growth is presented. The model can be applied to different thermal histories and no restrictions are imposed…
Soft condensed matter structures often challenge us with complex many-body phenomena governed by collective modes spanning wide spatial and temporal domains. In order to successfully tackle such problems mesoscopic coarse-grained (CG)…
We propose a Multi-Cell Monte Carlo algorithm, or (MC)^2, for predicting stable phases in chemically complex crystalline systems. Free atomic transfer among cells is achieved via the application of the lever rule, where an assigned molar…
Compared to the widely investigated crystalline polymorphs of gallium oxide (Ga2O3), knowledge about its amorphous state is still limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
A lattice model is presented for the simulation of dynamics in polymeric systems. Each polymer is represented as a chain of monomers, residing on a sequence of nearest-neighbor sites of a face-centered-cubic lattice. The polymers are self-…
Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase properties and evolution. Here, we present a new algorithm for…
Nuclear matter at large number of colors is necessarily in a solid phase. In particular holographic nuclear matter takes the form of a crystal of instantons of the flavor group. In this article we initiate the analysis of the…
Aqueous two-phase systems (ATPSs), that is, phase-separating solutions of water soluble but mutually immiscible molecular species, offer fascinating prospects for selective partitioning, purification, and extraction. Here, we formulate a…
The growth rates and chemical ordering of ferroelectric alloys are studied with kinetic Monte Carlo (KMC) simulations using an electrostatic model with long-range Coulomb interactions, as a function of temperature, chemical composition, and…
We propose an efficient Monte Carlo algorithm for the off-lattice simulation of dense hard sphere polymer melts using cluster moves, called event chains, which allow for a rejection-free treatment of the excluded volume. Event chains also…
This paper reports simulations allowing for stochastic accretion and mass loss within closed and open systems modeled using a previously developed multi-population, multi-zone (halo, thick disk, thin disk) treatment. The star formation rate…