相关论文: Molecular association at the microscopic level
A description of photoassociation by CW laser is formulated in the framework of grid methods. The Hamiltonian describing one or several bound states coupled to a multiple of continuum manifolds via a radiative field is written in the energy…
The new mathematical framework based on the free energy of pure classical fluids presented in [R. D. Rohrmann, Physica A 347, 221 (2005)] is extended to multi-component systems to determine thermodynamic and structural properties of…
In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree-Fock limit energy and the exact solution of the nonrelativistic Schrodinger equation. With this definition, the electron correlation…
A broad variety of liquids conform to density scaling: relaxation times expressed as a function of the ratio of temperature to density, the latter raised to a material constant {\gamma}. For atomic liquids interacting only through simple…
A new method for evaluating spectra and correlations in the hydrodynamic approach is proposed. It is based on an analysis of Boltzmann equations (BE) in terms of probabilities for constituent particles to escape from the interacting system.…
The dissipation rate due to inelastic collisions between equally charged, insulating particles in a granular gas is calculated. It is equal to the known dissipation rate for uncharged granular media multiplied by a Boltzmann-like factor,…
Interaction non-additivity in the chemical context means that binding of certain atom to a reference atom cannot be fully predicted from the interactions of these two atoms with other atoms. This constitutes one of key phenomena determining…
In the present study, water is considered as a dynamic network between molecules at distances not exceeding 3.2 angstroms. The instantaneous configurations obtained by using the molecular dynamics method have been sequentially analyzed, the…
We consider the scattering of acoustic perturbations in a presence of a flow. We suppose that the space can be split into a zone where the flow is uniform and a zone where the flow is potential. In the first zone, we apply a Prandtl-Glauert…
A low density binary mixture of granular gases is considered within the Boltzmann kinetic theory. One component, the intruders, is taken to be dilute with respect to the other, and thermal segregation of the two species is described for a…
We propose an approach for computing the Gibbs free energy difference between phases of a material. The method is based on the determination of the average force acting on interfaces that separate the two phases of interest. This force,…
We present a simulation scheme to calculate defect formation free energies at a molecular crystal/water interface based on force-field molecular dynamics (MD) simulations. To this end we adopt and modify existing approaches to calculate…
For small thermodynamic systems in contact with a heat bath, we determine the free energy by imposing the following two conditions. First, the quasi-static work in any configuration change is equal to the free energy difference. Second, the…
In solving the problem of finding a temperature distribution which, at zero temperature, corresponds to superfluidity, i.e., to nonzero energy, the author tried to quantize free energy. This was done on the basis of supersecondary…
We calculate the temperature dependence of the weak localization correction in a two dimensional system at arbitrary relation between temperature, $T$ and the elastic mean free time. We describe the crossover in the dephasing time…
Using a density functional based interface displacement model we determine the effective interaction potential between two spherical particles which are immersed in a homogeneous fluid such as the vapor phase of a one-component substance or…
The ultraviolet (UV) photodissociation of amorphous water ice at different ice temperatures is investigated using molecular dynamics (MD) simulations and analytical potentials. Previous MD calculations of UV photodissociation of amorphous…
We present a new inequality which holds in the thermodynamical processes with measurement and feedback controls with using only the Helmholtz free energy and the entanglement of formation: $W_{\mathrm{ext}}\le-\Delta F-k_{B}T\Delta E_{F}$.…
We introduce a simulation technique to compute the free energy difference between two hydrate structures of different stoichiometry connected to a reservoir of gas molecules at a prescribed pressure. The method permits the determination of…
Using path-integral Monte Carlo (PIMC) simulations, we have calculated energy of a crystal composed of atomic nuclei and uniform incompressible electron background in the temperature and density range, covering fully ionized layers of…