Related papers: Modeling diffusion in ionic, crystalline solids wi…
The interacting lattice gas model is used to simulate fluid flow through an open percolating porous medium with the fluid entering at the source-end and leaving from the opposite end. The shape of the steady-state concentration profile and…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
We introduce a simple and efficient algorithm for diffusion in smoothed particle hydrodynamics (SPH) simulations and apply it to the problem of chemical mixing. Based on the concept of turbulent diffusion, we link the diffusivity of a…
The gradient discretisation method (GDM) is a generic framework for designing and analysing numerical schemes for diffusion models. In this paper, we study the GDM for the porous medium equation, including fast diffusion and slow diffusion…
We investigate the diffusion of a grain boundary in a crystalline material. We consider in particular the case of a regularly spaced low-angle grain boundary schematized as an array of dislocations that interact with each other through…
We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their…
Disordered metamaterials are promising for programming physical properties across diverse applications, yet their inverse design remains challenging due to the non-intuitive structure-property relationships and large design spaces. Recent…
The dynamical nucleation of martensite in polycrystals is simulated by means of Lagrange-Rayleigh dynamics with Landau energetics, which is capable of obtaining the local stress as a result of the interplay of the potential of…
Understanding current energy consumption behavior in communities is critical for informing future energy use decisions and enabling efficient energy management. Urban energy models, which are used to simulate these energy use patterns,…
Drag and diffusion of mobile ions in solids are of interest for both purely theoretical and applied scientific communities. This article proposes a theoretical description of ion drag in solids that can be used to estimate ionic…
Identifying model parameters from observed configurations poses a fundamental challenge in data science, especially with limited data. Recently, diffusion models have emerged as a novel paradigm in generative machine learning, capable of…
A possibility to use an integral operator for establishing the link between physical and structural levels of materials in modeling diffusion processes is considered. We show how to perform the transition from the stochastic description of…
Alkane mixtures are model systems where the influence of surface tension gradients during the spreading and the evaporation of wetting drops can be easily studied. The surface tension gradients are mainly induced by concentration gradients,…
A variety of enhanced statistical and numerical methods are now routinely used to extract comprehensible and relevant thermodynamic information from the vast amount of complex, high-dimensional data obtained from intensive molecular…
In a porous rock, the spatial distribution of the pore space induces a strong heterogeneity in fluid flow rates and in the stress distribution in the rock mass. If the rock microstructure evolves through time, for example by dissolution,…
Modeling hydrogen diffusion and its absorption in traps is a fundamental first step towards the understanding and prediction of hydrogen embrittlement. In this study, a multiscale approach which includes DFT simulations, OkMC, and…
In this work, we aimed to replicate and extend the results presented in the DiffFluid paper[1]. The DiffFluid model showed that diffusion models combined with Transformers are capable of predicting fluid dynamics. It uses a denoising…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
An intriguing phenomenon displayed by granular flows and predicted by kinetic-theory-based models is the instability known as particle "clustering," which refers to the tendency of dissipative grains to form transient, loose regions of…
To determine the electron heat flux density on macroscopic scales, the most widely used approach is to solve a diffusion equation through a multi-group technique. This method is however restricted to transport induced by temperature…