Related papers: Phase behaviour of empirical potentials of titaniu…
Focus of the chapter is on the theoretical approaches aimed to analyze thermoelectric properties at the nanoscale. We discuss several relevant theoretical approaches for different set-ups of nano-devices providing estimations of the…
Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation…
We discuss various approaches to modeling the interatomic interactions for molecular dynamics with special focus on the geometrical structural properties. The type of interactions considered are so called reactive force fields, i.e.…
The effect of the Coulomb interaction on the phase diagram of finite nuclei is studied within the Canonical Thermodynamic Model. If Coulomb effects are artificially switched off, this model shows a phenomenology consistent with the…
In this work, phase diagrams of a modified two-mode phase-field crystal (PFC) that show two-dimensional (2D) and three-dimensional (3D) crystallographic structures were determined by utilizing a free energy minimization method. In this…
We generalize our previous model to an O(N) symmetric two-dimensional model which possesses chiral symmetry breaking and superconducting (Cooper pair condensates) phases at large-N. At zero temperature and density, the model can be solved…
Detailed studies of the thermodynamic properties of selected binary Lennard-Jones clusters of the type X_{13-n}Y_n (where n=1,2,3) are presented. The total energy, heat capacity and first derivative of the heat capacity as a function of…
We evaluate the phase diagram of the ``BKS'' potential [Van Beest, Kramer and van Santen, Phys. Rev. Lett. 64, 1955 (1990)], a model of silica widely used in molecular dynamics (MD) simulations. We conduct MD simulations of the liquid, and…
For diatomic molecules and chains bound anharmonically by interactions such a the Lennard Jones and Morse potentials, we obtain analytical expressions for thermodynamic observables including the mean bond length, thermally averaged internal…
We make a comparison between the energy levels of the hydrogen atom, calculated by using standard methods, and that by using a modified Coulomb potential due to the interaction between the magnetic moments of the proton and electron. In…
A semi-empirical equation of state is presented for the liquid rubidium metal. The Lennard-Jones (8.5-4) potential model, which originally has been derived for liquid cesium metal, is found to be suitable for modeling of liquid rubidium…
Free energy of crystal phases is commonly evaluated by thermodynamic integration (TDI) along a reversible path that involves an external potential. A persistent problem in this method is that a significant hysteresis is observed due to…
We study the phase behavior of a system of charged colloidal particles that are electrostatically bound to an almost flat interface between two fluids. We show that, despite the fact that our experimental system consists of only $10^{3}$ -…
A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary…
The dynamical correlations of a model consisting of particles constrained on the line and interacting with a nearest--neighbour Lennard--Jones potential are computed by molecular--dynamics simulations. A drastic qualitative change of the…
The measured melting curve $T_{m}(\nu)$ between the crystal and liquid phases is analyzed using thermodynamics to extract the change of magnetization $\Delta M$ as a function of the Landau level filling factor \ $\nu,$ near $\nu=1$. \ An…
We consider the Einstein-Maxwell-dilaton system with an arbitrary kinetic gauge function and a dilaton potential. A family of analytic solutions is obtained by the potential reconstruction method. We then study its holographic dual QCD…
Using effective Lagrangian arguments, I explore the qualitative behavior expected at finite temperature for two flavor lattice QCD formulated with Wilson fermions and a twisted mass term. A rather rich phase structure is predicted,…
We demonstrate an approach for calculating temperature-dependent quantum and anharmonic effects with beyond density-functional theory accuracy. By combining machine-learned potentials and the stochastic self-consistent harmonic…
Isotropic pair potentials that are bounded at the origin have been proposed from time to time as models of the effective interaction between macromolecules of interest in the chemical physics of soft matter. We present a thorough study of…