Related papers: An independent, general method for checking consis…
A new Monte Carlo method has been implemented to describe the angular and polarization distributions of anisotropic liquids, like water and linear alkylbenzene, by considering orientational fluctuations of polarizability tensors. The…
Simulation (molecular dynamics and Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]) and diffraction (x-ray and neutron) studies on nitromethane are compared aiming at the determination of the liquid structure. Beyond that, the…
Training diffusion models requires large datasets. However, acquiring large volumes of high-quality data can be challenging, for example, collecting large numbers of high-resolution images and long videos. On the other hand, there are many…
X-ray diffraction from dislocation half-loops consisting of a misfit segment and two threading arms extending from it to the surface is calculated by the Monte Carlo method. The diffraction profiles and reciprocal space maps are controlled…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…
Microcanonical Monte Carlo simulations of a polydisperse soft-spheres model for liquids and colloids have been performed for very large polydispersity, in the region where a phase-separation is known to occur when the system (or part of it)…
The present work provides a critical assessment of numerical solutions of the space-fractional diffusion-advection equation, which is of high significance for applications in various natural sciences. In view of the fact that, in contrast…
Using diffusion priors to solve inverse problems in imaging have significantly matured over the years. In this chapter, we review the various different approaches that were proposed over the years. We categorize the approaches into the more…
This paper deals with a comparison of Fractional Derivative and Monte carlo approaches to the modelling of anomalous diffusion in the field of particle transport. The goal of this research is to provide a better insight on the behavior of…
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to…
In this article we consider a Monte Carlo-based method to filter partially observed diffusions observed at regular and discrete times. Given access only to Euler discretizations of the diffusion process, we present a new procedure which can…
The liquid, plastic crystalline and ordered crystalline phases of CBr$_4$ were studied using neutron powder diffraction. The measured total scattering differential cross-sections were modelled by Reverse Monte Carlo simulation techniques…
Structure-property relationships in ordered materials have long been a core principle in materials design. However, the intentional introduction of disorder into materials provides structural flexibility and thus access to material…
A new method for identifying crystalline phases in X-ray diffraction data has been proposed, which is especially useful for the study of multiphase materials (more than eight - ten phases) with a relatively low content (less than 1 - 3…
Tracer tests in natural porous media sometimes show abnormalities that suggest considering a fractional variant of the Advection Diffusion Equation supplemented by a time derivative of non-integer order. We are describing an inverse method…
This work is motivated by the need to develop efficient tools for uncertainty quantification in subsurface flows associated with radioactive waste disposal studies. We consider single phase flow problems in random porous media described by…
Intermolecular correlations in liquid acetonitrile (CH3CN) have been revisited by calculating orientational correlation functions. In the present approach, hydrogen atoms are included, so that a concept applicable for molecules of (nearly)…
Several recent imaging experiments access the equilibrium density profiles of interacting particles confined to a two-dimensional substrate. When these particles are in a fluid phase, we show that such data yields precise information…
We investigate diffusion-type partial differential equations that are irregular in the sense that they admit weak solutions which are nowhere smooth, even for prescribed smooth data. By reformulating these equations as first-order partial…
Fractals have been at the heart of geophysical and geospatial studies in the recent past. We examine the emergent fractal character of water vapor distributions above the surface of the Earth as a function of both image resolution (number…