Related papers: Molecular association at the microscopic level
Under many conditions, biomolecules and nanoparticles associate by means of attractive bonds, due to hydrophobic attraction. Extracting the microscopic association or dissociation rates from experimental data is complicated by the…
Chemical theories involving thermodynamical equilibrium states invariably utilize statistical mechanical equilibrium density distributions. Here, a definition of heat-work transformation termed thermo mechanical coherence is first made, and…
Hydrodynamic transport coefficients may be evaluated from first principles in a weakly coupled scalar field theory at arbitrary temperature. In a theory with cubic and quartic interactions, the infinite class of diagrams which contribute to…
By means of Cornwall-Jackiw-Tomboulis effective action approach we investigate a homogeneous dilute weakly interacting Bose gas at finite temperature in vicinity of critical region. A longstanding debate, the shift of critical temperature,…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
Starting for the Stillinger and Weber expression for the free energy of supercooled liquids, we extend the free energy to the case in which two time scales separate and the system is in quasi-equilibrium. The concept of an effective…
For classical discrete systems under constant composition, it has been considered that genuine thermodynamic variables such as free energy cannot be generally determined from information about a single or a few selected microscopic states.…
The melting curve of aluminium has been determined from 0 to ~150 GPa using first principles calculations of the free energies of both the solid and liquid. The calculations are based on density functional theory within the generalised…
A theory is derived for the nonequilibrium probability currents of the capillary interaction which determines the pair correlation function near contact. This yields an analytic expression for the equation of state, P = P(N/V,T), of wet…
A simple, approximate relation is found between the total energy of a free atom and its atomic number: E ~= -Z^{2.411}. The existence of this index is inherent in the Coulomb and many-body nature of the electron-electron interaction in the…
The contact line (CL) is where solid, liquid and vapor phases meet, and Young's equation describes the macroscopic force balance of the interfacial tensions between these three phases. These interfacial tensions are related to the nanoscale…
The thermodynamic free energy F is calculated for a gas whose particles are the quantum excitations of a piecewise uniform bosonic string. The string consists of two parts of length L_I and L_II, endowed with different tensions and mass…
The rate of photon absorption in warm dense matter (WDM) induced by free-free electron-ion collisions is derived from Sommerfeld's cross-section for non-relativistic bremsstrahlung emission, making use of detailed balance relations. Warm…
Describing the Coulomb interactions between electrons in atomic or molecular systems is an important step to help us obtain accurate results for the different observables in the system. One convenient approach is to separate the dynamic…
A semi-relativistic Pauli-Fierz model is defined by the sum of the free Hamiltonian $H_{\rm f}$ of a Boson Fock space, an nuclear potential $V$ and a relativistic kinetic energy: $$ H=\sqrt{[\sigma\cdot(\mathbf{p}+e\mathbf{A})]^2+M^2} - M +…
We present results of classical dynamics calculations, performed to study the photodissociation of water in crystalline and amorphous ice surfaces at a surface temperature of 10 K. Dissociation in the top six monolayers is considered.…
By using the quantum maximum entropy principle we formally derive, from a underlying kinetic description, isothermal (hydrodynamic and diffusive) quantum fluid equations for particles with Fermi-Dirac and Bose-Einstein statistics. A…
The temperature dependence of the solid-liquid interfacial free energy, {\gamma}, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the…
We present an approximate method for calculating the electrostatic free energy of concentrated protein solutions. Our method uses a cell model and accounts for both the coulomb energy and the entropic cost of Donnan salt partitioning. The…
The partition function, $U$, the number of available states in an atom or molecules, is crucial for understanding the physical state of any astrophysical system in thermodynamic equilibrium. There are surprisingly few {\em useful}…