Related papers: An improved model for the transit entropy of monat…
The standard formulation of tunneling transport rests on an open-boundary modeling. There, conserving approximations to nonequilibrium Green function or quantum-statistical mechanics provide consistent but computational costly approaches;…
Recent dynamic compression experiments [M. D. Knudson et al., Science 348, 1455 (2015); P. M. Celliers et al., Science 361, 677 (2018)] have observed the insulator-metal transition in dense liquid deuterium, but with an approximately 95 GPa…
We utilize the lattice cluster theory (LCT) of polymer fluids to show that the configurational entropy, enthalpy, and internal energy are all closely interrelated, as suggested by recent measurements by Caruthers and Medvedev, so that the…
We consider a system of two Brownian particles (say A and B), coupled to each other via harmonic potential of stiffness constant $k$. Particle-A is connected to two heat baths of constant temperatures $T_1$ and $T_2$, and particle-B is…
A popular Adam--Gibbs scenario has suggested that the excess entropy of glass and liquid over crystal dominates the dynamical arrest at the glass transition with exclusive contribution from configurational entropy over vibrational entropy.…
We study the long-time behavior of a point mass moving in a one-dimensional viscous compressible fluid. Previously, we showed that the velocity of the point mass $V(t)$ satisfies a decay estimate $V(t)=O(t^{-3/2})$~[K. Koike, J.…
At the Mott transition, electron-electron interaction changes a metal, in which electrons are itinerant, to an insulator, in which electrons are localized. This phenomenon is central to quantum materials. Here we contribute to its…
We derive a microscopic theory for the structural dynamics in the vicinity of the glass transition for a liquid exposed to a one-dimensional periodic potential. The periodic potential breaks translational invariance, in particular, the…
A fluctuation theorem is examined for the first-passage time of a biomolecular machine (e.g., a motor protein or an enzyme) in a nonequilibrium steady-state. For such machines in which the driven, observable process is coupled to a hidden…
We consider the effect of droplet excitations in the random first order transition theory of glasses on the configurational entropy. The contribution of these excitations is estimated both at and above the ideal glass transition…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
Whereas the original Boltzmann's $H$-theorem applies to elastic collisions, its rigorous generalization to the inelastic case is still lacking. Nonetheless, it has been conjectured in the literature that the relative entropy of the velocity…
We calculate the shear viscosity over entropy density ratio $\eta/s$ in Yang--Mills theory from the Kubo formula using an exact diagrammatic representation in terms of full propagators and vertices using gluon spectral functions as external…
The configurational entropy is among the key observables to characterize experimentally the formation of a glass. Physically, it quantifies the multiplicity of metastable states in which an amorphous material can be found at a given…
Exact mechanisms of thermal conductivity in liquids are not well understood, despite rich research history. A vibrational model of energy transfer in dense simple liquids with soft pairwise interactions seems adequate to partially fill this…
In contrast to the abundance of work on the anomalous behavior of water, the relationship between the water's thermodynamic anomalies and kinetics of phase transition from metastable water is relatively unexplored. In this work, we have…
Vibrational entropy plays a central role in determining phase stability and temperature dependent behavior in materials, yet its calculation from first-principles phonon methods remains computationally demanding. In this work, we combine…
A microscopic model for thermal excitation of vibrational ground state of a molecule interacting with a condensed medium is developed. The master equation for evolution of occupancies of the vibrational levels is derived. The rate constant…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…