Related papers: Solid-like mean-square displacement in glass-formi…
In this work, we develop a framework for atomistic modeling of electronic polarizability to predict the Raman spectra of hydrogen-bonded clusters and liquids from molecular dynamics (MD) simulations. The total polarizability of the system…
Rolling of a small sphere on a solid support is governed by a non-linear friction that is akin to the Coulombic dry fiction. No motion occurs when the external field is weaker than the frictional resistance. However, with the intervention…
In marginally jammed solids confined by walls, we calculate the particle and ensemble averaged value of an order parameter, $\left<\Psi(r)\right>$, as a function of the distance to the wall, $r$. Being a microscopic indicator of structural…
The Random Batch Method (RBM) [S. Jin, L. Li and J.-G. Liu, Random Batch Methods (RBM) for interacting particle systems, J. Comput. Phys. 400 (2020) 108877] is not only an efficient algorithm for simulating interacting particle systems, but…
The crucial problem for better understanding the nature of glass transition and related relaxation phenomena is to find proper interrelations between molecular dynamics and thermodynamics of viscous systems. To gain this aim the recently…
Development of algorithms and growth of computational resources in the past decades have enabled simulations of sediment transport processes with unprecedented fidelities. The Computational Fluid Dynamics--Discrete Element Method (CFD--DEM)…
The flow of amorphous solids results from a combination of elastic deformation and local structural rearrangements, which induce non-local elastic deformations. These elements are incorporated into a mechanically-consistent mesoscopic model…
We present a computer simulation study of a (6,12)-Lennard-Jones fluid confined to a slit pore, formed by two uniform planes. These interact via (3,9)-Lennard-Jones potential with the fluid particles. When the fluid approaches the…
In our recent work [H. Zhang, F.X. Trias, A. Oliva, D. Yang, Y. Tan, Y. Sheng. PIBM: Particulate immersed boundary method for fluid-particle interaction problems. Powder Technology. 272(2015), 1-13.], a particulate immersed boundary method…
We present a detailed derivation of a microscopic theory for the glass transition of a liquid enclosed between two parallel walls relying on a mode-coupling approximation. This geometry lacks translational invariance perpendicular to the…
Using event-driven molecular dynamics simulations, we quantify how the self diffusivity of confined hard-sphere fluids depends on the nature of the confining boundaries. We explore systems with featureless confining boundaries that treat…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…
We use large scale computer simulations of a glass-forming liquid in which a fraction c of the particles has been permanently pinned. We find that the relaxation dynamics shows an exponential dependence on c. This result can be rationalized…
Glass is a liquid that has lost its ability to flow. Why this particular substance undergoes its dramatic slowing down in kinetics while remaining barely distinguishable in structure from the fluid state upon cooling constitutes the central…
We combine the shear-transformation-zone (STZ) theory of amorphous plasticity with Edwards' statistical theory of granular materials to describe shear flow in a disordered system of thermalized hard spheres. The equations of motion for this…
Swap algorithms can shift the glass transition to lower temperatures, a recent unexplained observation constraining the nature of this phenomenon. Here we show that swap dynamic is governed by an effective potential describing both particle…
Analyzing the dynamics of a vibrated bi-dimensional packing of bidisperse granular discs below jamming, we provide evidences of a Gardner phase deep into the glass phase. To do so we perform several independent compression cycles within the…
We use machine learning methods on local structure to identify flow defects - or regions susceptible to rearrangement - in jammed and glassy systems. We apply this method successfully to two disparate systems: a two dimensional experimental…
Glass-forming liquids exhibit slow dynamics below their melting temperatures, maintaining an amorphous structure reminiscent of normal liquids. Distinguishing microscopic structures in the supercooled and high-temperature regimes remains a…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…