We study the glassy dynamics taking place in dense assemblies of athermal active particles that are driven solely by a nonequilibrium self-propulsion mechanism. Active forces are modeled as an Ornstein-Uhlenbeck stochastic process, characterized by a persistence time and an effective temperature, and particles interact via a Lennard-Jones potential that yields well-studied glassy behavior in th...

We applied the non-equilibrium ab-initio molecular dynamics and predict the lattice thermal conductivity of the pristine uranium dioxide for up to 2000 K. We also use the equilibrium classical molecular dynamics and heat-current autocorrelation decay theory to decompose the lattice thermal conductivity into acoustic and optical components. The predicted optical phonon transport is temperature i...

Anisotropic shapes of gold nanoparticles are prepared using a modified seed method in the presence of silver ions or clusters in order to study the thermal stability and the dynamics of the hot carriers induced by femtosecond laser pulses. Although gold nanospheres are stable towards thermal treatment, the decomposition of the gold nanorods into spherical nanoparticle aggregates upon thermal tr...

We investigate the effects of two-dimensional (2D) periodic patterns of functional groups on the thermal transport in a graphene monolayer by employing molecular and lattice dynamics simulations. Our calculations show that the use of patterned 2D shapes on graphene reduces the room temperature thermal conductivity, by as much as 40 times lower than that of the pristine monolayer, due to a combi...

We investigate the validity of a zeroth thermodynamic law for nonequilibrium systems. In order to describe the thermodynamics of the glassy systems, it has been introduced an extra parameter, the effective temperature which generalizes the fluctuation-dissipation theorem (FDT) to off-equilibrium systems and supposedly describes thermal fluctuations around the aging state. In particular we analy...

Minimal models are developed to examine the origin of large negative thermal expansion in underconstrained systems. The dynamics of these models reveals how underconstraint can organize a thermodynamically extensive manifold of low-energy modes which not only drives negative thermal expansion but extends across the Brillioun zone. Mixing of twist and translation in the eigenvectors of these mod...

Dynamical Ginzburg–Landau theory is applied to the study of thermal effects of motion of interfaces that appear after different phase transitions. These effects stem from the existence of the surface thermodynamic properties and temperature gradients in the interfacial transition region. Thermal effects may be explained by the introduction of a new thermodynamic force exerted on the interface, ...

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

Hydrophobic hydration, the perturbation of the aqueous solvent near an apolar solute or interface, is a fundamental ingredient in many chemical and biological processes. Both bulk water and aqueous solutions of apolar solutes behave anomalously at low temperatures for reasons that are not fully understood. Here, we use (2)H NMR relaxation to characterize the rotational dynamics in hydrophobic h...

This work is related to the definition of a reduced thermal diffusion coefficient thanks to numerical microscale molecular dynamics simulations. This cross transport process, also called Soret effect, couples mass flux and thermal gradient and is still largely misunderstood. For this study, we have applied a boundary driven non equilibrium molecular dynamics algorithm on Lennard-Jones spheres m...