Related papers: Computing chemical potentials of solutions from st…
The dependence of the chemical potential jump coefficient on the evaporation coefficient is analyzed for the case in which the evaporating component is a Bose gas. The concentration of the evaporating component is assumed to be much lower…
The chemical potentials of multicomponent fluids are derived in terms of the pair correlation functions for arbitrary number of components, interaction potentials, and dimensionality. The formally exact result is particularized to…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
Based on the method of collective variables we develop the statistical field theory for the study of a simple charge-asymmetric $1:z$ primitive model (SPM). It is shown that the well-known approximations for the free energy, in particular…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
We define the chemical potential as the Lagrange multiplier of the baryon charge operator in the transfer matrix formalism of QCD on a lattice. Transforming the partition function into an euclidean path integral we get the Hasenfratz-Karsh…
Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. Beginning with a molecular interaction…
We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress…
Effective pair interactions with a soft-repulsive component are a well-known feature of polymer solutions and colloidal suspensions, but they also provide a key to interpret the high-pressure behaviour of simple elements. We have computed…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
The dynamic sructure factor as the basic quantity describing the collective excitations in a fluid is considered. We consider the cases of neutral and Coulombic fluids. The classical method of moments is applied to construct the dynamic…
Model calculations are performed of extensive air shower (EAS) component energies using a variety of hadronic interaction parameters. A conversion factor from electromagnetic component energy to the energy of ultra-high energy cosmic rays…
The article presents new model of equilibrium in open chemical systems suggesting a linear dependence of the reaction shift from equilibrium in presence of the external thermodynamic force. Basic equation of this model contains traditional…
Isomorphs are curves in the thermodynamic phase diagram along which structure and dynamics are invariant to a good approximation. There are two main ways to trace out isomorphs, the configurational-adiabat method and the…
The scaled particle theory is developed for the description of thermodynamical properties of a mixture of hard spheres and hard spherocylinders. Analytical expressions for free energy, pressure and chemical potentials are derived. From the…
This paper is devoted to the study of source reconstruction algorithms for coupled systems of heat equations, with either constant or spatially dependent coupling terms, where internal measurements are available from a reduced number of…
Using the exactly solvable Gross-Neveu model as theoretical laboratory, we analyse in detail the relationship between a relativistic quantum field theory at real and imaginary chemical potential. We find that one can retrieve the full…
Using molecular simulation, we determine Ginzburg-Landau free energy functions for molecular fluids. To this aim, we extend the Expanded Wang-Landau method to calculate the partition functions, number distributions and Landau free energies…
Accurate calculations of solvation free energies remain a central challenge in molecular simulations, often requiring extensive sampling and numerous alchemical intermediates to ensure sufficient overlap between phase-space distributions of…