Related papers: Hydrogen bonds and asymmetrical heat diffusion in …
We present extensive molecular dynamics simulations of a liquid of symmetric dumbbells, for constant packing fraction, as a function of temperature and molecular elongation. For large elongations, translational and rotational degrees of…
Thermoreversible sol-gel transitions in solutions of rod-like associating polymers are analyzed by computer simulations and by mean field models. The sol-gel transition is determined by the divergence of the cluster weight average. The…
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…
The supercooled state of bulk water is largely hidden by unavoidable crystallization, which creates an experimentally inaccessible temperature regime - a 'no man's land'. We address this and circumvent the crystallization problem by…
In this study, the additional heat capacity which appear during the water dissociation of the proteins that are one of the soft materials, have been considered by the statistical mechanical methods. For this purpose, taking the electric…
A multiscale asymptotic homogenization method for periodic microstructured materials in presence of thermoelasticity with periodic spatially dependent one relaxation time is introduced. The asymptotic expansions of the micro-displacement…
In the paper we apply asymptotic technique based on the method of stationary phase and obtain the approximate analytical description of thermal motions caused by a source on an isotopic defect of an arbitrary mass in a 1D harmonic crystal.…
It has recently been shown theoretically that the time-dependent heat conduction equation is form-invariant under curvilinear coordinate transformations. Thus, in analogy to transformation optics, fictitious transformed space can be mapped…
To evaluate the effect of turbulent heating in the thermal balance of interstellar clouds, we develop an extension of the log-Poisson intermittency model to supersonic turbulence. The model depends on a parameter, d, interpreted as the…
Hydrogen diffusion is critical to the performance of metals for hydrogen storage as well as other important applications. As compared to its crystalline counterpart which follows the Arrhenius relation, hydrogen diffusion in amorphous…
We study anomalous transport in a one-dimensional system with two conserved quantities in presence of thermal baths. In this system we derive exact expressions of the temperature profile and the two point correlations in steady state as…
We use molecular dynamics simulations to probe the rotational dynamics of the SPC/E model of water for a range of temperatures down to 200 K, 13 K above to the mode coupling temperature. We find that rotational dynamics is spatially…
The introduction of the quantum analogue of a Carnot engine based on a bath comprising of particles with a small amount of coherence initiated an active line of research on the harnessing of different quantum resources for the enhancement…
We study the homogenization of a steady diffusion equation in a highly heterogeneous medium made of two subregions separated by a periodic barrier through which the flow is proportional to the jump of the temperature by a layer conductance…
A multifield asymptotic homogenization technique for periodic thermo-diffusive elastic materials is provided in the present study. Field equations for the first-order equivalent medium are derived and overall constitutive tensors are…
We study the statistical properties of helicity in direct numerical simulations of fully developed homogeneous and isotropic turbulence and in a class of turbulence shell models. We consider correlation functions based on combinations of…
This study investigates the effect of compliant walls on the turbulent heat transfer in channel flows over viscous-hyperelastic walls. We perform Direct Numerical Simulations, fully resolving the mutual fluid-structure interactions between…
As liquids approach the glass transition temperature, dynamical heterogeneity emerges as a crucial universal feature of their behavior. Dynamic facilitation, where local motion triggers further motion nearby, plays a major role in this…
Using first-principles approaches we investigate local heating and the inelastic contribution to the current for various alkanethiols sandwiched between metal electrodes. In the absence of good heat dissipation into the bulk electrodes, we…
We construct a Hamiltonian for a single domain protein where the contact enthalpy and the chain entropy decrease linearly with the number of native contacts. The hydration effect upon protein unfolding is included by modeling water as ideal…