Related papers: Determining Surface Phase Diagrams Including Anhar…
We extend a previously studied lattice model of particles with infinite repulsions to the case of finite energy interactions. The phase diagram is studied using grand canonical Monte Carlo simulation. Simulations of dynamical phenomena are…
Topological phase transitions, which do not adhere to Landau's phenomenological model (i.e. a spontaneous symmetry breaking process and vanishing local order parameters) have been actively researched in condensed matter physics. Machine…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
Dynamical matching occurs in a variety of important organic chemical reactions. It is observed to be a result of a potential energy surface (PES) having specific geometric features. In particular, a region of relative flatness where…
Microscopic processes on surfaces such as adsorption, desorption, diffusion and reaction of interacting particles can be simulated using kinetic Monte Carlo (kMC) algorithms. Even though kMC methods are accurate, they are computationally…
We propose a simplified description of fluid adsorption on heterogenenous micropatterned substrates. Using this approach, we are able to rederive results obtained earlier using effective interfacial Hamiltonian methods and predict a number…
The heat capacity and isomer distributions of the 38 atom Lennard-Jones cluster have been calculated in the canonical ensemble using parallel tempering Monte Carlo methods. A distinct region of temperature is identified that corresponds to…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can in principle predict the structure…
Recent progress in understanding the physics of magnetic reconnection is conveniently summarized in terms of a phase diagram which organizes the essential dynamics for a wide variety of applications in heliophysics, laboratory and…
We establish the criterion for the phase coexistence in a mixture of nonreciprocally interacting scalar densities. For an arbitrary number of components the active pressure exists for a specific class of interactions, and when the free…
The effects of (in)homogeneity and size on the phase diagram of Lennard-Jones fluids are investigated. It is shown that standard multifragmentation scenarios (finite equilibrated systems with conserved center of mass position and momentum)…
We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of…
We analyze the properties of a Lennard-Jones system at the level of the potential energy landscape. After an exhaustive investigation of the topological features of the landscape of the systems, obtained studying small size sample, we…
Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…
The phase diagram of the Blume--Capel model on a semi--infinite simple cubic lattice with a (100) free surface is studied in the pair approximation of the cluster variation method. Six main topologies are found, of which two are new, due to…
Artificial antiferromagnets and synthetic metamagnets have attracted much attention recently due to their potential for many different applications. Under some simplifying assumptions these systems can be modeled by thin Ising metamagnetic…
The development of reliable methods for estimating microcanonical averages constitutes an important issue in statistical mechanics. One possibility consists of calculating a given microcanonical quantity by means of typical relations in the…
Flat histogram methods, such as Wang--Landau sampling, provide a means for high-throughput calculation of phase diagrams of atomistic/lattice model systems. Many parallelisation schemes with varying degrees of complexity have been proposed…
Specialized Monte Carlo methods are nowadays routinely employed, in combination with thermodynamic integration (TI), to locate phase boundaries of classical many-particle systems. This is especially useful for the fluid-solid transition,…