Related papers: Calculating particle pair potentials from fluid-st…
A simple "trick" is proposed, which allows to perform exactly the site-averaging procedure required when developing integral equation theories of interaction site models of macromolecular fluids. It shows that no approximation is involved…
The mean field limits of systems of interacting diffusions (also called stochastic interacting particle systems (SIPS)) have been intensively studied since McKean \cite{mckean1966class}. The interacting diffusions pave a way to…
In an attempt to test the possibility of solving the inverse problem for liquid metals i.e. obtaining the effective pair potential from the experimental structure factor, we solve the modified Hypernetted-Chain Integral equation for liquid…
We develop a free energy functional for an inhomogeneous system that contains both symmetry conserved and symmetry broken parts of the direct pair correlation function. These correlation functions are found by solving the Ornstein- Zernike…
The Lorentz Integral Transform approach allows microscopic calculations of electromagnetic reaction cross sections without explicit knowledge of final state wave functions. The necessary inversion of the transform has to be treated with…
By means of a Quadratic Diffusion Monte Carlo method we have performed a comparative analysis between the Aziz potential and a revised version of it. The results demonstrate that the new potential produces a better description of the…
Recent advances in many-body physics have made it possible to study correlated electron systems at the two-particle level. In Dynamical Mean-Field theory, it has been shown that the metal-insulator phase diagram is closely related to the…
The Ornstein-Zernike integral equation method has been employed for a single-component hard sphere fluid in terms of the Percus-Yevick (PY) and Martynov-Sarkisov (MS) approximations. Virial equation of state has been computed in both…
The direct-coupling analysis is a powerful method for protein contact prediction, and enables us to extract "direct" correlations between distant sites that are latent in "indirect" correlations observed in a protein multiple-sequence…
This work proposes a fast iterative method for local steric Poisson--Boltzmann (PB) theories, in which the electrostatic potential is governed by the Poisson's equation and ionic concentrations satisfy equilibrium conditions. To present the…
In this paper, we present a new iterative approximate method of solving boundary value problems. The idea is to compute approximate polynomial solutions in the Bernstein form using least squares approximation combined with some properties…
The main goal of this thesis is to provide an exploration of the use of computational intelligence techniques to study the numerical solution of the Ornstein-Zernike equation for simple liquids. In particular, a continuous model of the hard…
In this work we propose a generalization of the Moment Guided Monte Carlo method developed in [11]. This approach permits to reduce the variance of the particle methods through a matching with a set of suitable macroscopic moment equations.…
It is necessary for the statistical description of collective effects in liquids to set that or other approximation between direct and pair correlation functions which describe a neighboring order. The analytical solution of the generalized…
This paper investigates two conjectures for calculating the density dependence of the density-scaling exponent of a single-component, pair-potential liquid with strong virial potential-energy correlations. The first conjecture gives an…
We report a straightforward, model-free approach for measuring pair potentials from particle-coordinate data, based on enforcing consistency between the pair distribution function measured separately by the distance-histogram and…
We present a numerical study of the spatial correlations of a quasi-two-dimensional granular fluid kept in a non-static steady state via vertical shaking. The simulations explore a wide range of packing fractions, vertical accelerations and…
We present a new direct simulation Monte-Carlo method for solving the relativistic Boltzmann equation. We solve numerically the 2-dimensional Boltzmann equation using this new algorithm. We find that elliptic flow from this transport…
The propensity for ion-pairing can often dictate the thermodynamic and kinetic properties of electrolyte solutions. Fast and accurate estimates of ion-pairing can thus be extremely valuable for supplementing design and screening efforts for…
A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is…