As representative semiconducting hexagonal carbon-boron-nitride lattices, C6BN and C2BN are experimentally realized two-dimensional (2D) plane materials and have recently become the focus of research. Herein, combinin...
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As representative semiconducting hexagonal carbon-boron-nitride lattices, C6BN and C2BN are experimentally realized two-dimensional (2D) plane materials and have recently become the focus of research. Herein, combining first-principles calculations with the Boltzmann transport equation, we performed a comprehensive study on the phonon interaction and thermal conductivity in C6BN and C2BN monolayers. It is found that the thermal conductivities of C6BN and C2BN monolayers at room temperature are reduced by 79% and 73%, respectively, due to four-phonon scattering, compared with the results including three-phonon scattering only. We can attribute this phenomenon to giant four-phonon scattering exclusive for the heat-carrying out-of-plane acoustic (ZA) phonons, because the reflection symmetry allows four-ZA processes much higher than three-ZA processes, and the quasiparallel behavior between the ZA and low-lying out-of-plane optical (ZO) branches contribute to a broad phase space for four-phonon scattering as well. Moreover, C6BN monolayer exhibits unusual behavior that optical phonons contribute about ∼60% to the overall thermal conductivity under the four-phonon picture, which differs from the traditional case that acoustic phonons dominate thermal conductivity. Unexpectedly, two low-lying ZO modes have as high as 38% contributions to the thermal transport at 300 K under the four-phonon picture, causing 60% contribution of optical phonon modes, apparently larger than that of the three-phonon case (15%) and many other 2D materials, also indicating the four-phonon scattering has a more significant effect on acoustic phonons than on optical phonons. This finding not only highlights insight into the nature of phonon transport, but also provides a promising strategy for manipulation of heat transport based on optical phonon modes.
Consider the eigenvalue problem of a linear second order elliptic operator: − D∆ − 2α∇m(x) · ∇ + V (x) = λ in Ω, complemented by the Dirichlet boundary condition or the following general Robin boundary conditi...
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The hypersonic flow is in a thermochemical nonequilibrium state due to the high-temperature caused by the strong shock compression. In a thermochemical nonequilibrium flow, the distribution of molecular internal energ...
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The hypersonic flow is in a thermochemical nonequilibrium state due to the high-temperature caused by the strong shock compression. In a thermochemical nonequilibrium flow, the distribution of molecular internal energy levels strongly deviates from the equilibrium distribution (i.e., the Boltzmann distribution). It is intractable to directly obtain the microscopic nonequilibrium distribution from existed experimental measurements usually described by macroscopic field variables such as temperature or velocity. Motivated by the idea of deep multi-scale multi-physics neural network (DeepMMNet) proposed in [Mao et al, J. Comput. Phys., 2021], we develop in this paper a data assimilation framework called DeepStSNet to accurately reconstruct the quantum state-resolved thermochemical nonequilibrium flowfield by using sparse experimental measurements of vibrational temperature and pre-trained deep neural operator networks (DeepONets). In particular, we first construct several DeepONets to express the coupled dynamics between field variables in the thermochemical nonequilibrium flow and to approximate the state-to-state (StS) approach, which traces the variation of each vibrational level of molecule accurately. These proposed DeepONets are then trained by using the numerical simulation data, and would later be served as building blocks for the DeepStSNet. We demonstrate the effectiveness and accuracy of DeepONets with different test cases showing that the density and energy of vibrational groups as well as the temperature and velocity fields are predicted with high accuracy. We then extend the architectures of DeepMMNet by considering a simplified thermochemical nonequilibrium model, i.e., the 2T model, showing that the entire thermochemical nonequilibrium flowfield is well predicted by using scattered measurements of full or even partial field variables. We next consider a more accurate and complex thermochemical nonequilibrium model, i.e., the StS-CGM model, and develop a
In this paper, we first present the general propagation multiple-relaxation-time lattice Boltzmann (GPMRT-LB) model and obtain the corresponding macroscopic finite-difference (GPMFD) scheme on conservative moments. Th...
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In this paper, we consider asymptotic behavior of the principal eigenvalue of some second order elliptic operator with general boundary conditions. For $N=1$, we provide a complete characterization of the asymptotic b...
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In this work, a phase-field model is developed for the dendritic growth with gas bubbles in the solidification of binary alloys. In this model, a total free energy for the complex gas-liquid-dendrite system is propose...
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In this paper, a consistent and conservative mathematical model is first developed for multiphase electro-hydrodynamic (EHD) flows, which has some distinct features in the volume conservation, the consistency of reduc...
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In this paper, a multiple-distribution-function finite-difference lattice Boltzmann method (MDF-FDLBM) is proposed for the convection-diffusion system based incompressible Navier-Stokes equations (NSEs). By Chapman En...
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In this paper, a numerical investigation of power-law fluid flow in the trapezoidal cavity has been conducted by incompressible finite-difference lattice Boltzmann method (IFDLBM). By designing the equilibrium distrib...
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The displacement of multiphase fluid flow in a pore doublet is a fundamental problem, and is also of importance in understanding of the transport mechanisms of multiphase flows in the porous media. During the displace...
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