Related papers: Determining Surface Phase Diagrams Including Anhar…
We study the thermodynamic properties of the three-dimensional Blume-Capel model on the simple cubic lattice by means of computer simulations. In particular, we implement a parallelized variant of the multicanonical approach and perform…
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive step potential. Using free-energy calculations, we have determined the equilibrium phase diagram of this…
Boltzmann's principle S(E,N,V...)=ln W(E,N,V...) allows the interpretation of Statistical Mechanics of a closed system as Pseudo-Riemannian geometry in the space of the conserved parameters E,N,V... (the conserved mechanical parameters in…
In order to better understand the occurrence of phase transitions, we adopt an approach based on the study of energy landscapes: The relation between stationary points of the potential energy landscape of a classical many-particle system…
We present a parallel implementation of cellular automata to simulate chemical reactions on surfaces. The scaling of the computer time with the number of processors for this parallel implementation is quite close to the ideal T/P, where T…
Potential Energy Surfaces (PESs) are an indispensable tool to investigate, characterise and understand chemical and biological systems in the gas and condensed phases. Advances in Machine Learning (ML) methodologies have led to the…
Multicanonical ensemble sampling simulations have been performed to calculate the phase diagram of a Lennard-Jones fluid embedded in a fractal random matrix generated through diffusion limited cluster aggregation. The study of the system at…
We fully generalize a previously-developed computational geometry tool [1] to perform large-scale simulations of arbitrary two-dimensional faceted surfaces $z = h(x,y)$. Our method uses a three-component facet/edge/junction storage model,…
We present a method to explore the free energy landscapes of chemical reactions with post-transition-state bifurcations using an enhanced sampling method based on well-tempered metadynamics. Obviating the need for computationally expensive…
A thermodynamically consistent phase-field model is introduced for simulating multicellular deformation, and aggregation under flow conditions. In particular, a Lennard-Jones type potential is proposed under the phase-field framework for…
Nested sampling was employed to investigate adsorption equilibria on the truncated-octahedral Lennard-Jones nanocluster LJ$_{38}$ while systematically varying adsorbate-surface well depth and Lennard-Jones size parameters. Evaluation of the…
This paper is a computational bifurcation analysis of a non-linear partial differential equation (PDE) characterizing equilibrium configurations in Micro electromechanical Systems (MEMS). MEMS are engineering systems that utilize…
In the analysis of empirical signals, detecting correlations that capture genuine interactions between the elements of a complex system is a challenging task with applications across disciplines. Here we analyze a global data set of surface…
Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…
One of the central tasks in many-body physics is the determination of phase diagrams. However, mapping out a phase diagram generally requires a great deal of human intuition and understanding. To automate this process, one can frame it as a…
The investigation of phase coexistence in systems with multi-component order parameters in finite systems is discussed, and as a generic example, Monte Carlo simulations of the two-dimensional q-state Potts model (q=30) on LxL square…
We study the equilibrium phase diagram of binary mixtures of hard spheres as well as of parallel hard cubes. A superior cluster algorithm allows us to establish and to access the demixed phase for both systems and to investigate the subtle…
Surface parameterization is a fundamental concept in fields such as differential geometry and computer graphics. It involves mapping a surface in three-dimensional space onto a two-dimensional parameter space. This process allows for the…
In this study, we incorporate configuration mapping between simulation ensembles into the successive interpolation of multistate reweighting (SIMR) method in order to increase phase space overlap between neighboring simulation ensembles.…
First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons…