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Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
Preferential diffusion plays a critical role in the evolution of lean premixed hydrogen flames, influencing flame surface corrugation and overall flame behavior. Simulating such flames with tabulated chemistry (TC) methods remains…
We study the conduction of heat across a narrow solid strip trapped by an external potential and in contact with its own liquid. Structural changes, consisting of addition and deletion of crystal layers in the trapped solid, are produced by…
To push upper boundaries of effective thermal conductivity in polymer composites, a fundamental understanding of thermal transport mechanisms is crucial. Although there is intensive simulation research, systematic experimental investigation…
Turbulent diffuse molecular clouds can exhibit complicated morphologies caused by the interactions among radiation, chemistry, fluids, and fields. We performed full 3D simulations for turbulent diffuse molecular interstellar media,…
We investigate the saturation level of hydromagnetic turbulence driven by the magnetorotational instability in the case of vanishing net flux. Motivated by a recent paper of Bodo, Cattaneo, Mignone, & Rossi, we here focus on the case of a…
Thermal runaway occurs when a rise in system temperature results in heat generation rates exceeding dissipation rates. Here we demonstrate that thermal runaway occurs in thermal radiative systems, given a sufficient level of negative…
This paper explores structural, interfacial and thermal properties of two types of Pickering emulsions containing alpha-cyclodextrin inclusion complexes: on one hand, emulsions were obtained between aqueous solutions of alpha-cyclodextrin…
Most studies on nano- and micro- sized aluminum particle ignition have been focused on the processes occuring inside particles. In the current paper, thermal ignition of an aluminum particle in the air is simulated with different heat…
We study the effect of thermal noise on the propagation speed of a planar flame. We show that this out of equilibrium greatly amplifies the effect of thermal noise to yield macroscopic reductions in the flame speed over what is predicted by…
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…
We investigate the thermal conductivity of plumbene using molecular dynamics simulations, overcoming existing limitations by optimizing the parameters of Tersoff and Stillinger-Weber potentials via artificial neural networks. Our findings…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
Simulation results of the thermal conductivity ${\cal L}$ of Dissipative Particle Dynamics model with Energy Conservation (DPDE) are reported. We also present an analysis of the transport equations and the transport coefficients for DPDE…
Thermal metamaterials have made significant advancements in the past few decades. However, the concept of thermal metamaterials is primarily rooted in the thermal conduction mechanism, which has consequently restricted their application…
We investigate the near-field heat transfer between a semi-infinite medium and a nanoparticle made of composite materials. We show that, in the effective medium approximation, the heat transfer can be greatly enhanced by considering…
Thermally activated processes are key to understanding the dynamics of physical systems. Thermal diffusion of (quasi-)particles for instance not only yields information on transport and dissipation processes but is also an exponentially…
Various flame tracking techniques are often used in hydrodynamic simulations. Their use is indispensable when resolving actual scale of the flame is impossible. We show that parameters defining "artificial flame" propagation found from…
This work summarizes recent progress on the thermal transport properties of three-dimensional (3D) nanostructures, with an emphasis on experimental results. Depending on the applications, different 3D nanostructures can be prepared or…
Degradation in performances of air conditioners and refrigerators is caused by a frost formation and adhesion on the surface. In the present study, by means of the classical molecular dynamics simulation, we investigate how and how much the…