Related papers: Thermal processing and enthalpy storage of an amor…
Dry granular materials consist of a vast ensemble of discrete solid particles, interacting through complex frictional forces at the contact points. The particles are so large that these systems are believed to be completely athermal. Here,…
The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first…
The kinetics of dissolution of an amorphous solid is studied using a simple model of a glass that captures with reasonable accuracy the dynamic heterogeneities associated with the relaxation of an amorphous material at low temperatures. The…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
We investigate the dynamics of plasma-based acceleration processes with collisionless particle dynamics and non negligible thermal effects. We aim at assessing the applicability of fluid-like models, obtained by suitable closure assumptions…
Molecular dynamics simulations are performed to examine the dynamic response of amorphous solids to oscillatory shear at finite temperatures. The data were collected from a poorly annealed binary glass, which was deformed periodically in…
We use direct numerical simulations to investigate the interaction between the temperature field of a fluid and the temperature of small particles suspended in the flow, employing both one and two-way thermal coupling, in a statistically…
The yield of amorphous solids like metallic glasses under external stress was discussed asserting that it is related to the glass transition by increasing temperature, or that it can be understood using statistical theories of various…
The problem of thermal ignition in a homogeneous gas is revisited from a molecular dynamics perspective. A two-dimensional model is adopted, which assumes reactive disks of type A and B in a fixed area that react to form type C products if…
The non-equilibrium process due to irreversible heat exchanges occurring during a temperature modulated differential scanning calorimetry experiment is investigated in detail. This enables us to define an experimental frequency dependent…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Amorphous solids relax via slow molecular rearrangement induced by thermal fluctuations or applied stress. Although microscopic structural signatures predicting these structural relaxations have long been sought, a physically motivated…
The performance of low temperature detectors utilizing thermal effects is determined by their energy relaxation properties. Usually, heat transport experiments in mesoscopic structures are carried out in the steady-state, where temperature…
Active matter is rapidly becoming a key paradigm of out-of-equilibrium soft matter exhibiting complex collective phenomena, yet the thermodynamics of such systems remain poorly understood. In this letter we study the nonequilbrium…
This work studies the influence of several compositional effects on thermal and reactive processes. First, the impact of using a fully compositional model in the context of thermal simulations is considered. Detailed phase behavior models…
We study the rotational and vibrational heating of diatomic molecules placed near a surface at finite temperature on the basis of macroscopic quantum electrodynamics. The internal molecular evolution is governed by transition rates that…
We have connected the dynamic fragility, namely the rapidity of the relaxation time increase upon temperature reduction, to the excess entropy and heat capacity of a large number of glass-forming polymers. The connection was obtained in a…
In an attempt to quantitatively characterize the recently observed slow dynamics in the isotropic and nematic phase of liquid crystals, we investigate the single-particle orientational dynamics of rodlike molecules across the…
A new approach is theoretically proposed to study the glass transition of active pharmaceutical ingredients and a glass-forming anisotropic molecular liquid at high pressures. We describe amorphous materials as a fluid of hard spheres.…
Dissipative particle dynamics (DPD) does not conserve energy and this precludes its use in the study of thermal processes in complex fluids. We present here a generalization of DPD that incorporates an internal energy and a temperature…