相关论文: Molecular association at the microscopic level
By use of the conservation laws a four-site Hubbard model coupled to a particle bath within an external magnetic field in z-direction was diagonalized. The analytical dependence of both the eigenvalues and the eigenstates on the interaction…
Quantifying wettability at the nanoscale remains challenging, as macroscopic contact-angle measurements fail to capture the molecular interactions that define hydrophilic and hydrophobic behavior. We derive an analytical relation linking…
The microscopic approach to calculating the free energy of a three-dimensional Ising-like system in a homogeneous external field is developed in the higher non-Gaussian approximation (the $\rho^6$ model) at temperatures above the critical…
We present a path-integral Monte Carlo study of dissociation in dense hydrogen ($1.75 \leq r_s \leq 2.2$, with $r_s$ the Wigner sphere radius). As temperature is lowered from $10^5$ to 5000 K, a molecular hydrogen gas forms spontaneously…
We have used the density-functional theory to locate the freezing transitions and calculate the values of freezing parameters for a system of long elongated molecules which interact via the Gay-Berne pair potential. The pair correlation…
The atomic dipole polarizability, $\alpha$, and the van der Waals (vdW) radius, $R_{\rm vdW}$, are two key quantities to describe vdW interactions between atoms in molecules and materials. Until now, they have been determined independently…
In thermodynamically characterizing a mixture comprising a finite number of molecules, we consider two kinds of protocol for producing a mixture from a pure substance. The first is a single alchemical operation, whereas the second is a…
Phase separation plays an role in determining the self-assembly of biological and soft-matter systems. In biological systems, liquid-liquid phase separation inside a cell leads to the formation of various macromolecular aggregates. The…
Radiative association and photodissociation rates are calculated for quadrupole transitions of H2. A complete set of bound and unbound states are included in a self-consistent master equation to obtain steady-state concentrations for a…
A statistical-type model is developed to describe the ion production and electron emission in collisions of (molecular) ions with atoms. The model is based on the Boltzmann population of the bound electronic energy levels of the quasi…
Equation of state for partially ionized carbon at temperatures T > ~ 10^5 K is calculated in a wide range of densities, using the method of free energy minimization in the framework of the chemical picture of plasmas. The free energy model…
Atom-molecule equilibrium for molecular formation processes is discussed for boson-fermion, fermion-fermion, and boson-boson mixtures of ultracold atomic gases in the framework of quasichemical equilibrium theory. After presentation of the…
A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…
Within the frame of macroscopic quantum electrodynamics in causal media, the van der Waals interaction between an atomic system and an arbitrary arrangement of dispersing and absorbing dielectric bodies including metals is studied. It is…
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 propose a simple model of an interacting, fully spin--polarized Fermi gas in dimensions $d=2$ and $d=3$, and derive the approximate expression for the energy spectrum and the corresponding formula for the Helmholtz free energy. We…
We compute the free energy of asymmetric nuclear matter in a Brueckner-Hartree-Fock approach at finite temperature, paying particular attention to the dependence on isospin asymmetry. The first- and second-order symmetry energies are…
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
A microscopic description is given for the behavior of the fluid system in an immediate vicinity of its critical point, where theoretical and experimental researches are difficult to carry out. For the temperatures $T<T_c$, the regions of…
It can be fruitful to view two-component physical systems of attractive monomers, A and B, ``chemically'' in terms of a reaction A + B <-> C, where C = AB is an associated pair or complex. We show how to construct free energies in the…