相关论文: Scaling-up Simulations of Diffusion in Microporous…
We combine small angle scattering experiments and simulations to investigate the internal structure and interactions of composite Poly(N-isopropylacrylamide)-Poly(ethylene glycol) (PNIPAM-PEG) microgels. At low temperatures the…
Cohesive granular materials are found in many natural and industrial environments, but experimental platforms for exploring the innate mechanical properties of these materials are often limited by the difficulty of adjusting cohesion…
We study the motion of an overdamped particle connected to a thermal heat bath in the presence of an external periodic potential in one dimension. When we coarse-grain, i.e., bin the particle positions using bin sizes that are larger than…
We study the structural properties of two-dimensional granular packings prepared by random deposition from a source line. We consider a class of random ballistic deposition models based on single-particle relaxation rules controlled by a…
We present a new algorithm, MULTIGRAIN, for modelling the dynamics of an entire population of small dust grains immersed in gas, typical of conditions that are found in molecular clouds and protoplanetary discs. The MULTIGRAIN method is…
Cohesive granular materials such as wet sand, snow, and powders can flow like a viscous liquid. However, the elementary mechanisms of momentum transport in such athermal particulate fluids are elusive. As a result, existing models for…
Wet granular materials in a quasi-static steady state shear flow have been studied with discrete particle simulations. Macroscopic quantities, consistent with the conservation laws of continuum theory, are obtained by time averaging and…
In this work, we apply phase field simulations to examine the coarsening behavior of morphologically complex two-phase microstructures in which the phases have highly dissimilar mobilities, a condition approaching that found in experimental…
Characterizing the connection between material design decisions/parameters and their effective properties allows for accelerated materials development and optimization. We present a global sensitivity analysis of woven composite…
The paper uses the spring potential to present interaction between the coarse-grained interfacial particles of the $\alpha$-Al2O3/$\alpha$-Al2O3 and $\alpha$-Fe2O3/$\alpha$-Fe2O3 contacts in the sliding friction study of these micron-scale…
While crystalline materials with glass-like thermal conductivity are fundamentally intriguing, structurally triggering the transition from propagating to diffusive heat transport within a single framework remains a formidable challenge.…
Modeling collective motion in non-conservative systems, such as granular materials, is difficult since a general microscopic-to-macroscopic approach is not available: there is no Hamiltonian, no known stationary densities in phase space,…
Contact-based vibrations play a critical role in the dynamics of granular materials. Significant insights into vibrational granular dynamics have been obtained with reduced-dimensional systems containing macroscale particles. We study…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
Machine Learning Interatomic Potentials (MLIPs) are a modern computational method that allows achieving near-quantum mechanical accuracy (DFT) while still describing large-scale systems in molecular dynamics (MD) simulations. In this work,…
We present experiments along with molecular dynamics (MD) simulations of a two-dimensional (2D) granular material in a Couette cell undergoing slow shearing. The grains are disks confined between an inner, rotating wheel and a fixed outer…
Coarse-grain Lagrangian methods, such as Dissipative Particle Dynamics ( Hoogerbrugge et al., EPL, 1992), are suitable for describing mesoscopic fluid systems that include thermal fluctuations. However, the realistic simulation of liquids…
Thermoresponsive microgels are soft colloids that find widespread use as model systems for soft matter physics. Their complex internal architecture, made of a disordered and heterogeneous polymer network, has been so far a major challenge…
A vertically shaken granular medium hosts a blade rotating around a fixed vertical axis, which acts as a mesorheological probe. At high densities, independently from the shaking intensity, the blade's dynamics show strong caging effects,…
We study a reaction-diffusion model posed on two distinct spatial scales that accounts for diffusion, aggregation, fragmentation, and deposition of populations of colloidal particles within a porous material. In this model, the macroscopic…