Related papers: Effective Medium Tight-Binding Theory
We present a direct calculation by molecular-dynamics computer simulation of the crystal/melt interfacial free energy, $\gamma$, for a system of hard spheres of diameter $\sigma$. The calculation is performed by thermodynamic integration…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
We model the thermodynamics of local structures within the hard sphere liquid at arbitrary volume fractions through the \textit{morphometric} calculation of $n$-body correlations. We calculate absolute free energies of local geometric…
We use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is taken also as the thermal bath so that the system thermalizes by collisions…
Using a partitioned-energy thermodynamic framework which assigns energy to that of atomic configurational stored energy of cold work and kinetic-vibrational, we derive an important constraint on the Taylor-Quinney coefficient, which…
Using an alternative mechanism to dissipation or scattering, bistable structures and mechanical metamaterials have shown promise for mitigating the detrimental effects of impact by reversibly locking energy into strained material. Herein,…
Using a mapping of compact polymers on the Manhattan lattice to spanning trees, we calculate exactly the average number of bends at infinite temperature. We then find, in a high temperature approximation, the energy of the system as a…
We present an effective-medium model for calculating the frequency-dependent effective permittivity $\epsilon(\omega)$ and permeability $\mu(\omega)$ of metamaterial composites containing spherical particles with arbitrary permittivity and…
Comparison of free energies between different phases and different compositions underlies the prediction of alloy phase diagrams. To allow direct comparison, consistent reference points for the energies or enthalpies are required, and the…
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…
We investigate the adiabatic approximation to the exact-exchange kernel for calculating correlation energies within the adiabatic-connection fluctuation-dissipation framework of time-dependent density functional theory. A numerical study is…
We present calculations of free energy barriers and diffusivities as functions of temperature for the diffusion of hydrogen in bcc-Fe. This is a fully quantum mechanical approach since the total energy landscape is computed using a new self…
Nuclear binding energies and two-neutron separation energies are analyzed starting from the liquid-drop model and the nuclear shell model in order to describe the global trends of the above observables. We subsequently concentrate on the…
The in-medium mass of a $\thetaplus$, $\mtheta^*$, in cold symmetric nuclear matter is calculated by using the quark-meson coupling model. The $\Theta^+$ is treated as an MIT bag with the quark content $uudd\bar s$. Bag parameters for a…
We study the free energy of a heavy quark-antiquark pair in a thermal medium using the AdS/CFT correspondence. We point out that a commonly used prescription for calculating this quantity leads to a temperature dependence in conflict with…
We give a comprehensive presentation of methods for calculating the Casimir force to arbitrary accuracy, for any number of objects, arbitrary shapes, susceptibility functions, and separations. The technique is applicable to objects immersed…
The formation energy of a solid surface can be extracted from slab calculations if the bulk energy per atom is known. It has been pointed out previously that the resulting surface energy will diverge with slab thickness if the bulk energy…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
As non-dispatchable renewable power units become prominent in electric power grids, demand-side flexibility appears as a key element of future power systems' operation. Power and energy bounds are intuitive metrics to describe the…