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We present a data-driven approach to characterizing nonidentifiability of a model's parameters and illustrate it through dynamic as well as steady kinetic models. By employing Diffusion Maps and their extensions, we discover the minimal…
The effects of thermal diffuse scattering on the transmission and eventual diffraction of highly accelerated electrons are investigated with a method that incorporates the frozen phonon approximation to the exact numerical solution of the…
The study of food pairing has evolved beyond subjective expertise with the advent of machine learning. This paper presents FlavorDiffusion, a novel framework leveraging diffusion models to predict food-chemical interactions and ingredient…
A method for estimating the relative content of crystalline phases of a multiphase sample, based on probabilistic analysis of the intensities of the diffraction pattern reflexes, has been developed. The method is based on the introduction…
In the present work, we use Mach-Zehnder interferometry to thoroughly investigate the drying dynamics of a 2D confined drop of a charged colloidal dispersion. This technique makes it possible to measure the colloid concentration field…
Reaction-diffusion systems have been proposed as a model for pattern formation and morphogenesis. The Fickian diffusion typically employed in these constructions model the Brownian motion of particles. The biological and chemical elements…
Machine learning has demonstrated remarkable promise for solving the trajectory generation problem and in paving the way for online use of trajectory optimization for resource-constrained spacecraft. However, a key shortcoming in current…
By means of analytical calculations and numerical simulations we study the diffusion properties in quasi-two-dimensional structures with two exciton subsystems with an exchange between them. The experimental realisation is possible in…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
Hydrodynamic equations for a binary mixture of inelastic hard spheres are derived from the Boltzmann kinetic theory. A normal solution is obtained via the Chapman-Enskog method for states near the local homogeneous cooling state. The mass,…
Collective diffusion coefficient in a two-dimensional lattice gas on a nonhomogeneous substrate is investigated using variational approach. Particles reside at adsorption sites with different well depths potentials and jump randomly between…
The bulk nuclear matter produced in heavy ion collisions carries a multitude of conserved quantum numbers: electric charge, baryon number, and strangeness. Therefore, the diffusion processes associated to these conserved charges cannot…
The microscopic approach to the description of the phase behaviour and critical phenomena in binary fluid mixtures is proposed. It is based on the method of collective variables with a reference system. The physical nature of the order…
Predicting the chemical properties of compounds is crucial in discovering novel materials and drugs with specific desired characteristics. Recent significant advances in machine learning technologies have enabled automatic predictive…
Diffusion models have shown promising potential for advancing Boltzmann Generators. However, two critical challenges persist: (1) inherent errors in samples due to model imperfections, and (2) the requirement of hundreds of functional…
Design and characterisation of capsules is not an easy task owing to the multiple involved preparation factors and parameters. Here, a novel method to characterise capsule membrane permeability to solute molecules by an inverse approach is…
We implement a well-established concept to consider dispersion effects within a Poisson-Boltzmann approach of continuum solvation of proteins. The theoretical framework is particularly suited for boundary element methods. Free parameters…
Atom interferometers using Bose-Einstein condensates are fundamentally limited by a phase diffusion process that arises from atomic interactions. The Gross-Pitaevskii equation is here used to accurately calculate the diffusion rate for a…
Characterization of composite materials, whose properties vary in space over microscopic scales, has become a problem of broad interdisciplinary interest. In particular, estimation of the inhomogeneous transport coefficients, e.g. the…
This paper explores the mathematical formulations of Fick and Maxwell-Stefan diffusion in the context of polymer electrolyte membrane fuel cell cathode gas diffusion layers. Formulations of diffusion combined with mass-averaged Darcy flow…