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We present a simple mathematical framework for the description of the dynamics of glassy systems in terms of a random walk in a complex energy landscape pictured as a network of minima. We show how to use the tools developed for the study…
Dynamic facilitation theory assumes short-ranged dynamic constraints to be the essential feature of supercooled liquids and draws much of its conclusions from the study of kinetically constrained models. While deceptively simple, these…
A general adsorption model is developed to describe the interactions between near-wall fluid molecules and solid surface. This model serves as a framework for the theoretical modelling of the boundary slip phenomena. Based on this…
We investigate the effective coupling between heat and fluid dynamics within a thin fluid layer in contact with a solid structure via a rough surface. Moreover, the opposing vertical surfaces of the thin layer are in relative motion. This…
The Ehrenfest with collapse-to-a-block (TAB) molecular dynamics approach was recently introduced to allow accurate simulation of nonadiabatic dynamics on many electronic states. Previous benchmarking work has demonstrated it to be highly…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
The energetic optimization problem, e.g., searching for the optimal switch- ing protocol of certain system parameters to minimize the input work, has been extensively studied by stochastic thermodynamics. In current work, we study this…
The edge density and temperature of tokamak plasmas are strongly correlated with energy and particle confinement and their quantification is fundamental to understanding edge dynamics. These quantities exhibit behaviours ranging from sharp…
Viscoelastic rate-type fluids represent a popular class of non-Newtonian fluid models due to their ability to describe phenomena such as stress relaxation, non-linear creep, and normal stress differences. The presence of normal stress…
Stochastic vegetation-water dynamical systems play a pivotal role in ecological stability, biodiversity, water resource management, and adaptation to climate change. This research proposes a machine learning-based method for analyzing rare…
We show that transport in the presence of entropic barriers exhibits peculiar characteristics which makes it distinctly different from that occurring through energy barriers. The constrained dynamics yields a scaling regime for the particle…
The dynamics of glass-forming liquids display several outstanding features, such as two-step relaxation and dynamic heterogeneities, which are difficult to predict quantitatively from first principles. In this work, we revisit a simple…
Fast-slow systems are studied usually by "geometrical dissection". The fast dynamics exhibit attractors which may bifurcate under the influence of the slow dynamics which is seen as a parameter of the fast dynamics. A generic solution comes…
We have designed 3D numerical simulations of a soft spheres model, with size polidispersity and in athermal conditions, to study the transient shear banding that occurs during yielding of jammed soft solids. We analyze the effects of…
Thermal flows characterized by high Prandtl number are numerically challenging as the transfer of momentum and heat occurs at different time scales. To account for very low thermal conductivity and obey the Courant-Friedrichs-Lewy…
A kinetic model is proposed for rarefied flows of molecular gas with rotational and temperature-dependent vibrational degrees of freedom. The model reduces to the Boltzmann equation for monatomic gas when the energy exchange between the…
An immersed boundary method for the fluid--structure--thermal interaction in rarefied gas flow is presented. In this method, the slip model is incorporated with the penalty immersed boundary method to address the velocity and temperature…
Spatial multiscale methods have established themselves as useful tools for extending the length scales accessible by conventional statics (i.e., zero temperature molecular dynamics). Recently, extensions of these methods, such as the…
Tackling the low-temperature fate of supercooled liquids is challenging due to the immense timescales involved, which prevent equilibration and lead to the operational glass transition. Relating glassy behaviour to an underlying,…
We consider gradient systems with an increasing potential that depends on a scalar parameter. As the parameter is varied, critical points of the potential can be eliminated or created through saddle-node bifurcations causing the system to…