相关论文: Nuclear quantum effects in thermal conductivity fr…

The linear increase of the cosmic microwave background (CMB) temperature with cosmological redshift, $T_{\rm CMB} = T_0(1 + z)$, is a prediction of the standard cosmological $\Lambda$CDM model. There are currently two methods to measure…

The microscopic mechanism of thermal transport in liquids and amorphous solids has been an outstanding problem for a long time. There have been several different approaches to explain the thermal conductivities for these systems, for…

Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…

Using Metropolis method to compute path integrals, the energy of quantum strongly-coupled Coulomb liquid ($1 \leq \Gamma \leq 175$) composed of distinguishable atomic nuclei and uniform incompressible electron background is calculated from…

We investigate thermal transport in a serial asymmetric double quantum dot (DQD) coupled to two electron reservoirs with different temperatures. The inter- and intra-Coulomb interactions are taken into account in a Coulomb blockade DQD…

Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…

Thermodynamic and transport properties of nuclear fireball created in the central region of heavy-ion collisions below 400 MeV/nucleon are investigated within the isospin-dependent quantum molecular dynamic (IQMD) model. These properties…

Particle beds are widely used in various systems and processes, such as particle heat exchangers, granular flow reactors, and additive manufacturing. Accurate modeling of thermal conductivity of particle beds and understanding of their heat…

Thermal conductivities $\Lambda $ of amorphous carbon thin films are measured in the temperatures range 80--400 K using the $3\omega $ method. Sample films range from soft a-C:H prepared by remote-plasma deposition ($\Lambda = 0.20$ W…

The thermal conductivity of classical multi-component fluids is seemingly affected by the intrinsic arbitrariness in the definition of the atomic energies and it is ill-conditioned numerically, when evaluated from the Green-Kubo theory of…

Amorphous silicon (a-Si) is an important thermal-management material and also serves as an ideal playground for studying heat transport in strongly disordered materials. Theoretical prediction of the thermal conductivity of a-Si in a wide…

In this paper, we propose a cost-reduced method for finite-temperature molecular dynamics on a near-term quantum computer, Quantum Car-Parrinello molecular dynamics (QCPMD). One of the most promising applications of near-term quantum…

Different molecular dynamics methods like the direct method, the Green-Kubo (GK) method and homogeneous non-equilibrium molecular dynamics (HNEMD) method have been widely used to calculate lattice thermal conductivity ($\kappa_\ell$). While…

Using molecular dynamics (MD) with classical interaction potentials we present calculations of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of…

First-principles molecular dynamics (FPMD) simulations were applied for the paraelectric-ferroelectric phase transition in the perovskite-type cadmium titanate, CdTiO3. Since the phase transition is reported to occur at the low temperature…

The recent development of the calculation of specific heat ($C$) of liquids and glasses by first-principles molecular dynamics (MD) simulations is reviewed. Liquid and glass states have common properties in that there is no periodicity and…

We use extensive classical molecular dynamics simulations to calculate the thermal conductivity of a model silica glass. Apart from the potential parameters, this is done with no other adjustable quantity and the standard equations of heat…

The closely related Green-Kubo and Helfand moment approaches are applied to obtain the thermal conductivity tensor of $\beta$-1,3,5,7-tetranitro-1,3,5,7-tetrazoctane ($\beta$-HMX) at $T=300$ K and $P=1$ atm from equilibrium molecular…

Nuclear liquid-gas phase transitions are investigated in the framework of static antisymmetrized molecular dynamics (static AMD) model under either a constant volume or a constant pressure. A deuteron quadrupole momentum fluctuation…

We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…