相关论文: Computing the thermal transport coefficient of neu…
Thermal conductivity coefficient $\kappa$ measures the ability of a material to conduct a heat current. In particular, $\kappa$ is an important property that often dictates the usefulness of a material over a wide range of environmental…
Understanding the thermal conductivity of polymers under high-pressure conditions is essential for a range of applications, from aerospace and deep-sea engineering to common lubricants. However, the complex relationship between pressure,…
Polymer simulations routinely employ models with different molecular resolutions. United atom (UA) models are one such example, where groups of certain atoms in a molecule are clustered into superatoms. Although their computational…
We study numerically the thermal conductivity coefficient $\kappa$ as a function of system length $L$ for several different quasi one dimensional models: classical gases of hard spheres with both longitudinal and transverse degrees of…
In this work, we report the fabrication of experimental setup for high temperature thermal conductivity ($\kappa$) measurement. It can characterize samples with various dimensions and shapes. Steady state based axial heat flow technique is…
-We have performed a new efficient method to calculate numerically the transport coefficients at high temperature. The collision theory was treated to study singularities that occur when evaluating the collision cross section. The transport…
In this work, we aim to study the thermal properties of materials using classical molecular dynamics simulations and specialized numerical methods. We focus primarily on the thermal conductivity \kappa using non-equilibrium molecular…
Heat transport in glasses across a wide range of temperature is vital for applications in gate dielectrics and heat insulator. However, it remains poorly understood due to the challenges of modeling vibrational anharmonicity below glass…
To push upper boundaries of effective thermal conductivity in polymer composites, a fundamental understanding of thermal transport mechanisms is crucial. Although there is intensive simulation research, systematic experimental investigation…
Non-equilibrium (NE) molecular dynamics (MD), or NEMD, gives a "direct" simulation of thermal conductivity kappa. Heat H(x) is added and subtracted in equal amounts at different places x. After steady state is achieved, the temperature T(x)…
We compute the heavy quark momentum diffusion coefficient $\kappa$ using QCD kinetic theory for a system going through bottom-up isotropization in the initial stages of a heavy ion collision. We find that the values of $\kappa$ are within…
Measuring the thermal conductivity ($\kappa$) of water at extreme conditions is a challenging task and few experimental data are available. We predict $\kappa$ for temperatures and pressures relevant to the conditions of the Earth mantle,…
A grand challenge in designing polymeric materials is to tune their properties by macromolecular engineering. In this context, one of the drawbacks that often limits broader applications under high temperature conditions is their poor…
Precise modeling and understanding of heat transport in the superionic phase are of great interest. Although simulations combining Green-Kubo (GK) molecular dynamics with machine-learned potentials (MLPs) stand as a promising approach,…
We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…
We investigate thermal transport in square ice, a two-dimensional analogue of spin ice, exploring the role played by emergent magnetic monopoles in transporting energy. Using kinetic Monte Carlo simulations based on energy preserving…
On the basis of the linear response transport theory, the general expressions for the thermoelectric transport coefficients, such as thermoelectric power (S), Nernst coefficient (\nu), and thermal conductivity (\kappa), are derived by using…
We use the quantum Monte Carlo (QMC) techniques to calculate the static structure function $S(q)$ of a one-component ion lattice and use it to calculate the thermal conductivity $\kappa$ of high-density solid matter expected in the neutron…
The lattice thermal conductivity ($\kappa_{\rm L}$) of PbTiO$_3$ (PTO) is estimated using a combination of {\em ab initio} calculations and semiclassical Boltzmann transport equation. The computed $\kappa_{\rm L}$ is remarkably low, nearly…
Transport processes in the fully ionized plasma with kappa-distribution and in strong magnetic field are studied. By analyzing the current density and the heat flux in the kappa-distributed plasma, we derive the corresponding transport…