Related papers: Atomic Transport in Dense, Multi-Component Metalli…
We show that the intermediate scattering function $S_n(q,t)$ for neutron scattering (ns) can be expanded naturely with respect to a set of molecular correlation functions that give a complete description of the translational and…
One-dimensional non-equilibrium models of particles subjected to a coagulation-diffusion process are important in understanding non-equilibrium dynamics, and fluctuation-dissipation relation. We consider in this paper transport properties…
The atomic-level structures of liquids and glasses are amorphous, lacking long-range order. We characterize the atomic structures by integrating radial distribution functions (RDF) from molecular dynamics (MD) simulations for several…
A unified treatment of structural relaxation in a deeply supercooled glassy liquid is developed which extends the existing mode coupling theory (MCT) by incorporating the effects of activated events by using the concepts from the random…
In the conventional theory of hopping transport the positions of localized electronic states are assumed to be fixed, and thermal fluctuations of atoms enter the theory only through the notion of phonons. On the other hand, in 1D and 2D…
The conductivity of carbon nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and junctions of CNTs functionalized with NO$_3$ molecules are investigated to understand the microscopic…
Molecular dynamics simulations are performed to study spatially heterogeneous dynamics in a model of viscous silica above and below the critical temperature of the mode coupling theory, $T_{MCT}$. Specifically, we follow the evolution of…
The dynamic and static properties of a supercooled (non-entangled) polymer melt are investigated via molecular dynamics (MD) simulations. The system is confined between two completely smooth and purely repulsive walls. The wall-to-wall…
Deep eutectic solvents with admixed lithium salts are considered as electrolytes in electrochemical devices like batteries or supercapacitors. Compared to eutectic mixtures of hydrogen-bond donors and lithium salts, their raw-material costs…
Using the Boltzmann transport model, we show that, somewhat unintuitively, ballistic transport of electrons in metals is weaker than diffusive transport. This happens because the femtosecond-scale collision rates of the non-thermal…
The element of metastability is incorporated in the fluctuating nonlinear hydrodynamic description of the mode coupling theory (MCT) of the liquid-glass transition. This is achieved through the introduction of the defect density variable…
We numerically study a nondisordered lattice spin system with a first order liquid-crystal transition, as a model for supercooled liquids and glasses. Below the melting temperature the system can be kept in the metastable liquid phase, and…
We present a novel heterostructured approach to disentangle the mechanism of electrical transport of the strongly correlated PrNiO3, by placing the nickelate under the photoconductor CdS. This enables the injection of carriers into PrNiO3…
We combine the swap Monte Carlo algorithm to long multi-CPU molecular dynamics simulations to analyse the equilibrium relaxation dynamics of model supercooled liquids over a time window covering ten orders of magnitude for temperatures down…
We study the hopping transport of a quantum particle through finite, randomly diluted percolation clusters in two dimensions. We investigate how the transmission coefficient T behaves as a function of the energy E of the particle, the…
Anomalous transport of a particle subjected to non-Ohmic damping of the power $\delta$ in a tilted periodic potential is investigated via Monte Carlo simulation of generalized Langevin equation. It is found that the system exhibits two…
We present a detailed study of the charge transport, optical reflectivity, and thermal transport properties of n-type PbSe crystals. A strong scattering, mobility-limiting mechanism was revealed to be at play at temperatures above 500 K.…
Ionic liquids are promising candidates for novel electrolytes as they possess large electrochemical and thermodynamic stability and offer a high degree of tunability. As purely-ionic electrolyte without neutral solvent they exhibit…
A common wisdom posits that transports of conserved quantities across clean nonintegrable quantum systems at high temperatures are diffusive when probed from the emergent hydrodynamic regime. We show that this empirical paradigm may alter…
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…