Related papers: A Computational Method for Studying Vibrational Mo…
The microscale thermal transport properties of $\alpha$RDX are believed to be major factors in the initiation process. In this study we present a thorough examination of phonon properties which dominate energy storage and transport in…
Thermal radiative phenomena can be strongly influenced by the coupling of phonons and long-range electromagnetic fields at infrared frequencies. Typically employed macroscopic descriptions of thermal fluctuations tend to ignore atomistic…
Understanding the thermal vibrations and thermal transport in amorphous materials is an important but long-standing issue in several theoretical and practical fields. Using direct molecular dynamic simulations, we demonstrate that the…
We present a unified framework to simulate heat and mass transport in systems of particles. The proposed framework is based on kinematic mean field theory and uses a phenomenological master equation to compute effective transport rates…
Using an atomistic model that simultaneously treats the dynamics of translational and spin degrees of freedom, we perform combined molecular and spin dynamics simulations to investigate the mutual influence of the phonons and magnons on…
Recent advances in cavity-optomechanics have now made it possible to use light not just as a passive measuring device of mechanical motion, but also to manipulate the motion of mechanical objects down to the level of individual quanta of…
We devise an efficient scheme to determine vibrational properties from Path Integral Molecular Dynamics (PIMD) simulations. The method is based on zero-time Kubo-transformed correlation functions and captures the anharmonicity of the…
We study the thermal conductivity of amorphous solids by constructing a continuum model whose degrees of freedom are propagating vibrational modes (phonons) and extended Volterra dislocation line defects with their own vibrational degrees…
Ultrafast thermal transport in low-dimensional materials challenges traditional diffusive models due to reduced scattering, strong electron-phonon coupling, and pronounced non-equilibrium effects. To address these complexities, we extend…
Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…
High-frequency phonons hold great promise as carriers of quantum information on-chip and as quantum memories. Due to their coherent interaction with several systems, their compact mode volume, and slow group velocity, multiple experiments…
Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which requiring a proper understanding of the thermal transport…
We perform simulations to investigate how the energy carried by a molecule transfers to others in an equilibrium gas model. For this purpose we consider a microcanonical ensemble of equilibrium gas systems, each of them contains a tagged…
Raman phonons are quantized molecular motions that arise from the inelastic scattering of light and mediate a wide range of spectroscopic and nonlinear optical phenomena. These can play a major role in frequency-conversion processes, but…
Propagating atomic vibrational waves, phonons, rule important thermal, mechanical, optoelectronic and transport characteristics of materials. Thus the knowledge of phonon dispersion, namely the dependence of vibrational energy on momentum…
In this work, we put forward a generalized input-output method (GIOM) for studying charge transport in molecular junctions accounting for strong electron-vibration interactions and including electronic and phononic environments. The method…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
While there are many physical processes showing subdiffusion and some useful particle models for understanding the underlying mechanisms have been established, a systematic study of subdiffusive energy transport is still lacking. Here we…
A first-principles density functional method along with the direct solution of linearized Boltzmann transport equations are employed to systematically analyze the low-temperature thermal transport in crystalline GeTe. The extensive thermal…
Studies of the transport of wet water vapour are relevant for various areas of human activity, including the construction and production of building materials, mining, agriculture, environmental safety of technological processes, scientific…