Related papers: From discrete elements to continuum fields: Extens…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
We propose a data-driven, coarse-graining formulation in the context of equilibrium statistical mechanics. In contrast to existing techniques which are based on a fine-to-coarse map, we adopt the opposite strategy by prescribing a…
A method for the combination of microscopic and macroscopic simulations is developed which is based on the invariance of the macroscopic relative to the microscopic dynamics. The method recognizes the onset and breakdown of the macroscopic…
Coarse-grained (CG) models facilitate an efficient exploration of complex systems by reducing the unnecessary degrees of freedom of the fine-grained (FG) system while recapitulating major structural correlations. Unlike structural…
The phase separation of a simple binary mixture of incompatible linear polymers in solution is investigated using an extension of the sedimentation equilibrium method, whereby the osmotic pressure of the mixture is extracted from the…
New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…
Self-organized pattern formation is vital for many biological processes. Reaction-diffusion models have advanced our understanding of how biological systems develop spatial structures, starting from homogeneity. However, biological…
Diffusion and flow matching approaches to generative modeling have shown promise in domains where the state space is continuous, such as image generation or protein folding & design, and discrete, exemplified by diffusion large language…
We study a system of diffusing-aggregating particles with deposition and evaporation of monomers. By combining theoretical and numerical methods, we establish a clearer understanding of the non-equilibrium phase transition known to occur in…
Quite recently I have proposed a nonperturbative dynamical effective field model (DEFM) to quantitatively describe the dynamics of interacting ferrofluids. Its predictions compare very well with the results from simulations. In this paper I…
We consider the evolution of interfaces in binary mixtures permeating strongly heterogeneous systems such as porous media. To this end, we first review available thermodynamic formulations for binary mixtures based on \emph{general…
The averaged dynamics of various two-phase systems in a high-frequency vibration field is studied theoretically. The continuum approach is applied to describe such systems as solid particle suspensions, emulsions, bubbly fluids, when the…
Coarse-grained (CG) molecular dynamics enables the study of biological processes at temporal and spatial scales that would be intractable at an atomistic resolution. However, accurately learning a CG force field remains a challenge. In this…
Flowing granular materials segregate due to differences in particle size (driven by percolation) and density (driven by buoyancy). Modelling the segregation of mixtures of large/heavy particles and small/light particles is challenging due…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
In this paper we propose a method for the construction of locally conservative flux fields from Generalized Multiscale Finite Element Method (GMsFEM) pressure solutions. The flux values are obtained from an element-based postprocessing…
The transition between shear-flowing and shear-arrested states of frictional granular matter is studied using constant-stress discrete element simulations. By subjecting a dilute system of frictional grains to a constant external shear…
In dense flowing bidisperse particle mixtures varying in size or density alone, smaller particles sink (driven by percolation) and lighter particles rise (driven by buoyancy). But when the particle species differ from each other in both…
The paper introduces a general framework for derivation of continuum equations governing meso-scale dynamics of large particle systems. The balance equations for spatial averages such as density, linear momentum, and energy were previously…
Recently, a widely applicable system of hyperbolic partial differential equations has been derived that enables the deterministic computation of a full heterogeneous stress field from a measured deformation field, for example, from a strain…