Quantitatively Analyzing Phonon Spectral Contribution of Thermal Conductivity Based on Non-Equilibrium Molecular Dynamics Simulation I: From Space Fourier Transform

Probing detailed spectral dependence of phonon transport properties in bulk materials is critical to improve the function and performance of structures and devices in a diverse spectrum of technologies. Currently, such information can only be provided by the phonon spectral energy density (SED) or equivalently time domain normal mode analysis (TDNMA) methods in the framework of equilibrium molecular dynamics simulation (EMD), but has not been realized in non-equilibrium molecular dynamics simulations (NEMD) so far. In this paper we generate a new scheme directly based on NEMD and lattice dynamics theory, called time domain direct decomposition method (TDDDM), to predict the phonon mode specific thermal conductivity. Two benchmark cases of Lennard-Jones (LJ) Argon and Stillinger-Weber (SW) Si are studied by TDDDM to characterize contributions of individual phonon modes to overall thermal conductivity and the results are compared with that predicted using SED and TDNMA. Excellent agreements are found for both cases, which confirm the validity of our TDDDM approach. The biggest advantage of TDDDM is that it can be used to investigate the size effect of individual phonon modes in NEMD simulations, which cannot be tackled by SED and TDNMA in EMD simulations currently. We found that the phonon modes with mean free path larger than the system size are truncated in NEMD and contribute little to the overall thermal conductivity. The TDDDM provides direct physical origin for the well-known strong size effects in thermal conductivity prediction by NEMD

Thermal conductivity reduction in core-shell nanowires

Nanostructuring of thermoelectric materials bears promise for manipulating physical parameters to improve the energy conversion efficiency of thermoelectrics. Using nonequilibrium molecular dynamics, we investigate how the thermal conductivity can be altered in core-shell nanocomposites of Si and Ge. By calculating the phonon vibrational density of states and performing normal mode analysis, we show that the thermal conductivity decreases when phonon-transport becomes diffusion-dominated and unveil a competition between modes from the various regions of the nanocomposite (core, interface, and shell). The effects of nanowire length, cross section, and temperature on thermal conductivity are explicitly considered. Surprisingly, the thermal conductivity variation with nanowire length is much weaker than in pure nanowires. Also, the thermal conductivity is almost independent of temperature in the wide region between 50 and 600 K, a direct result of confinement of the core by the shell. These results suggest that core-shell nanowires are promising structures for thermoelectrics

Significant Reduction of Thermal Conductivity in Si/Ge Core-Shell Nanowires

We report on the effect of germanium (Ge) coatings on the thermal transport properties of silicon (Si) nanowires using nonequilibrium molecular dynamics simulations. Our results show that a simple deposition of a Ge shell of only 1 to 2 unit cells in thickness on a single crystalline Si nanowire can lead to a dramatic 75% decrease in thermal conductivity at room temperature compared to an uncoated Si nanowire. By analyzing the vibrational density states of phonons and the participation ratio of each specific mode, we demonstrate that the reduction in the thermal conductivity of Si/Ge core hell nanowire stems from the depression and localization of long-wavelength phonon modes at the Si/Ge interface and of high frequency nonpropagating diffusive modes

Methodology for determining the electronic thermal conductivity of metals via direct non-equilibrium ab initio molecular dynamics

Many physical properties of metals can be understood in terms of the free electron model, as proven by the Wiedemann-Franz law. According to this model, electronic thermal conductivity ($\kappa_{el}$) can be inferred from the Boltzmann transport equation (BTE). However, the BTE does not perform well for some complex metals, such as Cu. Moreover, the BTE cannot clearly describe the origin of the thermal energy carried by electrons or how this energy is transported in metals. The charge distribution of conduction electrons in metals is known to reflect the electrostatic potential (EP) of the ion cores. Based on this premise, we develop a new methodology for evaluating $\kappa_{el}$ by combining the free electron model and non-equilibrium ab initio molecular dynamics (NEAIMD) simulations. We demonstrate that the kinetic energy of thermally excited electrons originates from the energy of the spatial electrostatic potential oscillation (EPO), which is induced by the thermal motion of ion cores. This method directly predicts the $\kappa_{el}$ of pure metals with a high degree of accuracy.Comment: 7 pages, 3 figures, with Supplementary Information of 19 pages, 7 figures and 7 table

Fundamental Structure of General Stochastic Dynamical Systems: High-Dimension Case

No one has proved that mathematically general stochastic dynamical systems have a special structure. Thus, we introduce a structure of a general stochastic dynamical system. According to scientific understanding, we assert that its deterministic part can be decomposed into three significant parts: the gradient of the potential function, friction matrix and Lorenz matrix. Our previous work proved this structure for the low-dimension case. In this paper, we prove this structure for the high-dimension case. Hence, this structure of general stochastic dynamical systems is fundamental

THE GENERALIZED LYAPUNOV FUNCTION as AO’S POTENTIAL FUNCTION: EXISTENCE in DIMENSIONS 1 and 2

By using Ao\u27s decomposition for stochastic dynamical systems, a new notion of potential function has been introduced by Ao and his collabora-tors recently. We show that this potential function agrees with the generalized Lyapunov function of the deterministic part of the stochastic dynamical sys-tem. We further prove the existence of Ao\u27s potential function in dimensions 1 and 2 via the solution theory of first-order partial differential equations. Our framework reveals the equivalence between Ao\u27s potential function and Lyapunov function, the latter being one of the most significant central notions in dynamical systems. Using this equivalence, our existence proof can also be interpreted as the proof of existence of Lyapunov function for a general dynamical system

Using canopy greenness index to identify leaf ecophysiological traits during the foliar senescence in an oak forest

© The Author(s), 2018. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Ecosphere 9 (2018): e02337, doi:10.1002/ecs2.2337.Camera‐based observation of forest canopies allows for low‐cost, continuous, high temporal‐spatial resolutions of plant phenology and seasonality of functional traits. In this study, we extracted canopy color index (green chromatic coordinate, Gcc) from the time‐series canopy images provided by a digital camera in a deciduous forest in Massachusetts, USA. We also measured leaf‐level photosynthetic activities and leaf area index (LAI) development in the field during the growing season, and corresponding leaf chlorophyll concentrations in the laboratory. We used the Bayesian change point (BCP) approach to analyze Gcc. Our results showed that (1) the date of starting decline of LAI (DOY 263), defined as the start of senescence, could be mathematically identified from the autumn Gcc pattern by analyzing change points of the Gcc curve, and Gcc is highly correlated with LAI after the first change point when LAI was decreasing (R2 = 0.88, LAI < 2.5 m2/m2); (2) the second change point of Gcc (DOY 289) started a more rapid decline of Gcc when chlorophyll concentration and photosynthesis rates were relatively low (13.4 ± 10.0% and 23.7 ± 13.4% of their maximum values, respectively) and continuously reducing; and (3) the third change point of Gcc (DOY 295) marked the end of growing season, defined by the termination of photosynthetic activities, two weeks earlier than the end of Gcc curve decline. Our results suggested that with the change point analysis, camera‐based phenology observation can effectively quantify the dynamic pattern of the start of senescence (with declining LAI) and the end of senescence (when photosynthetic activities terminated) in the deciduous forest.Priority Academic Program Development of Jiangsu Higher Education Institutions in Discipline of Environmental Science and Engineer in Nanjing Forest University; China Scholarship Council Grant Number: 201506190095; Brown University Seed Funds for International Research Projects on the Environmen

A 2D hybrid method for interfacial transport of passive scalars

A hybrid Eulerian-Lagrangian method is proposed to simulate passive scalar transport on arbitrary shape interface. In this method, interface deformation is tracked by an Eulerian method while the transport of the passive scalar on the material interface is solved by a single-layer Lagrangian particle method. To avoid particle clustering, a novel remeshing approach is proposed. This remeshing method can resample particles, adjust the position of particles by a relaxation process, and transfer mass from pre-existing particles to resampled particles via a redistribution process, which preserves mass both globally and locally. Computational costs are controlled by an adaptive remeshing strategy. Accuracy is assessed by a series of test cases.Comment: 32 pages 1nd 14 figure