Related papers: Surface Phase Diagrams from Nested Sampling
Coarse-grain Lagrangian methods, such as Dissipative Particle Dynamics ( Hoogerbrugge et al., EPL, 1992), are suitable for describing mesoscopic fluid systems that include thermal fluctuations. However, the realistic simulation of liquids…
The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
The Statistical Multifragmentation Model is modified to incorporate the Helmholtz free energies calculated in the finite temperature Thomas-Fermi approximation using Skyrme effective interactions. In this formulation, the density of the…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
We describe the method allowing quantitative interpretation of absorptive images of mixtures of BEC and thermal atoms which reduces possible systematic errors associated with evaluation of the contribution of each fraction. By using known…
An efficient and trajectory-free active learning method is proposed to automatically sample data points for constructing globally accurate reactive potential energy surfaces (PESs) using neural networks (NNs). Although NNs do not provide…
We propose a novel technique for sampling particle physics model parameter space. The main sampling method applied is Nested Sampling (NS), which is boosted by the application of multiple Machine Learning (ML) networks, e.g.,…
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…
In this thesis, I study the phase diagram of dense, locally neutral three-flavor quark matter as a function of the strange quark mass, the quark chemical potential, and the temperature, employing a general nine-parameter ansatz for the gap…
Fluid mixtures that exhibit an azeotrope cannot be purified by simple bulk distillation. Consequently, there is strong motivation to understand the behavior of azeotropic mixtures under confinement. We address this problem using an…
We develop the scaled particle theory to describe the thermodynamic properties and orientation ordering of a binary mixture of hard spheres (HS) and hard spherocylinders (HSC) confined in a disordered porous medium. Using this theory the…
We present a novel approach for the integration of scattering cross sections and the generation of partonic event samples in high-energy physics. We propose an importance sampling technique capable of overcoming typical deficiencies of…
The Discrete Non Linear Schr\"odinger (DNLS) model, due to the existence of two conserved quantities, displays an equilibrium transition between a homogeneous phase at positive absolute temperature and a localized phase at negative absolute…
The contribution of the smectic-nematic interface to the surface energy of a nematic liquid crystal sample is analyzed. By means of a simple model it is shown that the surface energy depends on the thickness of the region over which the…
A Hamiltonian-based model of many harmonically interacting massive particles that are subject to linear friction and coupled to heat baths at different temperatures is used to study the dynamic approach to equilibrium and non-equilibrium…
In this work, a theoretical study of phase equilibrium in mixtures of a calamitic nematic liquid crystal and hard spherical nanoparticles is presented. A mean-field thermodynamic model is used, where the interactions are considered to be…
Gas-liquid-solid multiphase systems are ubiquitous in engineering applications, e.g. inkjet printing, spray drying and coating. Developing a numerical framework for modelling these multiphase systems is of great significance. An improved,…
The Phase-Field Method (PFM) is employed to simulate two-phase flows with the fully-coupled Cahn-Hilliard-Navier-Stokes (CHNS) equations governing the temporal evolution. The methodology minimizes the total energy functional, accounting for…
Gibbs statistical mechanics is derived for the Hamiltonian system coupling self-consistently a wave to N particles. This identifies Landau damping with a regime where a second order phase transition occurs. For nonequilibrium initial data…
For a gas confined between surfaces held at different temperatures the velocity distribution shows a significant deviation from the Maxwell distribution when the mean free path of the molecules is comparable to or larger than the channel…