Related papers: Thermal vacancies in close-packing solids
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
Glassy matter like crystals resists change in shape. Therefore a theory for their continuous melting should show how the shear elastic constant $\mu$ goes to zero. Since viscosity is the long wave-length low frequency limit of shear…
We construct a fully self-consistent non-equilibrium theory for the dynamics of two interacting finite-temperature atomic Bose-Einstein condensates. The condensates are described by dissipative Gross-Pitaevskii equations, coupled to quantum…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
The Feynman-Metropolis-Teller treatment of compressed atoms has been recently generalized to relativistic regimes and applied to the description of static and rotating white dwarfs in general relativity. We present here the extension of…
Using a global equation of state, empirically derived by Luding, we accurately model the density profile of a two-dimensional hard sphere system with diameter D and mass m under gravity with a given temperature T [Physica A, 271, 192…
We present a new approach to analyze homogeneous nucleation based on non-equilibrium thermodynamics. The starting point is the formulation of a Gibbs equation for the variations of the entropy of the system, whose state is characterized by…
We extend results developed by Chandler [J. Chem. Phys. 65, 2925 (1976)] for the dielectric constant of neutral site-site molecular models to mixtures of both charged and uncharged molecules. This provides a unified derivation connecting…
We use computer simulations to study the phase behaviour for hard, right rhombic prisms as a function of the angle of their rhombic face (the "slant" angle). More specifically, using a combination of event-driven molecular dynamics…
We utilize a two-gas model to simulate collective oscillations of a Bose-Einstein condensate at finite temperatures. The condensate is described using a generalized Gross-Pitaevskii equation, which is coupled to a thermal cloud modelled by…
The Feynman, Metropolis and Teller treatment of compressed atoms is extended to the relativistic regimes. Each atomic configuration is confined by a Wigner-Seitz cell and is characterized by a positive electron Fermi energy. The…
The thermodynamic properties of systems with long-range interactions is still an ongoing challenge, both from the point of view of theory as well as computer simulation. In this work we study a model system, a Coulomb gas confined inside a…
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…
We examine the relationship between the mass and x-ray gas temperature of galaxy clusters using data drawn from the literature. Simple theoretical arguments suggest that the mass of a cluster is related to the x-ray temperature as $M…
The long-time solutions of the Galerkin-truncated three-dimensional, incompressible Euler equation relax to an absolute equilibrium as a consequence of phase space and kinetic energy conservation in such a finite-dimensional system. These…
The problems of the intermediate-range atomic structure of glasses and of the mechanism for the glass transition are approached from the low-temperature end in terms of a scenario for the atomic organization that justifies the use of an…
An accurate description of a columnar liquid crystal of hard disks at high packing fractions is presented using an improved free-volume theory. It is shown that the orientational entropy of the disks in the one-dimensional fluid direction…
We study the behavior of atomistic models in general dimensions under uniaxial tension and investigate the system for critical fracture loads. We rigorously prove that in the discrete-to-continuum limit the minimal energy satisfies a…
Using an ab initio approach, we explore the stability of small vacancy and vacancy-chromium clusters in dilute body-centred cubic Fe-Cr alloys. To explain experimental observations described in C.D. Hardie et al., J. Nucl. Mater. 439, 33…
While pure Yang-Mills theory feature the centre symmetry, this symmetry is explicitly broken by the presence of dynamical matter. We study the impact of the centre symmetry in such QCD-like theories. In the analytically solvable Schwinger…