Towards More Accurate Molecular Dynamics Calculation of Thermal Conductivity. Case Study: GaN Bulk Crystals

Significant differences exist among literature for thermal conductivity of various systems computed using molecular dynamics simulation. In some cases, unphysical results, for example, negative thermal conductivity, have been found. Using GaN as an example case and the direct non-equilibrium method, extensive molecular dynamics simulations and Monte Carlo analysis of the results have been carried out to quantify the uncertainty level of the molecular dynamics methods and to identify the conditions that can yield sufficiently accurate calculations of thermal conductivity. We found that the errors of the calculations are mainly due to the statistical thermal fluctuations. Extrapolating results to the limit of an infinite-size system tend to magnify the errors and occasionally lead to unphysical results. The error in bulk estimates can be reduced by performing longer time averages using properly selected systems over a range of sample lengths. If the errors in the conductivity estimates associated with each of the sample lengths are kept below a certain threshold, the likelihood of obtaining unphysical bulk values becomes insignificant. Using a Monte-Carlo approach developed here, we have determined the probability distributions for the bulk thermal conductivities obtained using the direct method. We also have observed a nonlinear effect that can become a source of significant errors. For the extremely accurate results presented here, we predict a [0001] GaN thermal conductivity of 185 $\rm{W/K \cdot m}$ at 300 K, 102 $\rm{W/K \cdot m}$ at 500 K, and 74 $\rm{W/K \cdot m}$ at 800 K. Using the insights obtained in the work, we have achieved a corresponding error level (standard deviation) for the bulk (infinite sample length) GaN thermal conductivity of less than 10 $\rm{W/K \cdot m}$, 5 $\rm{W/K \cdot m}$, and 15 $\rm{W/K \cdot m}$ at 300 K, 500 K, and 800 K respectively

Kapitza conductance and phonon scattering at grain boundaries by simulation

We use a nonequilibrium molecular-dynamics method to compute the Kapitza resistance of three twist grain boundaries in silicon, which we find to increase significantly with increasing grain boundary energy, i.e., with increasing structural disorder at the grain boundary. The origin of this Kapitza resistance is analyzed directly by studying the scattering of packets of lattice vibrations of well-defined polarization and frequency from the grain boundaries. We find that scattering depends strongly on the wavelength of the incident wave packet. In the case of a high-energy grain boundary, the scattering approaches the prediction of the diffuse mismatch theory at high frequencies, i.e., as the wavelength becomes comparable to the lattice parameter of the bulk crystal. We discuss the implications of our results in terms of developing a general model of scattering probabilities that can be applied to mesoscale models of heat transport in polycrystalline systems

Scattering of g-process longitudinal optical phonons at hotspots in silicon

Transistors with gate lengths below 100 nm generate phonon hotspots with dimensions on the order of 10 nm and peak power densities of about 50 W/mum(3). This work employs molecular dynamics to investigate the impact of lattice energy density on phonon scattering at the hotspot. The hotspot studied in this work consists of longitudinal optical phonons involved in the g-type intervalley scattering of conduction electrons in silicon. A comparison of the decay modes in hotspots with high and moderate energy densities reveals that the decay mechanisms are the same but the relaxation rates differ. Scattering occurs through a three phonon process of the form LO-- \u3e LA+TA, involving the zone-edge transverse acoustic modes. An increase in the energy density from a moderate value of 5 to 125 W/mum(3) changes the relaxation time from 79 to 16 ps, approximately proportional to the the maximum initial amplitude of the phonons. This work improves the accuracy of the scattering rates of optical phonons and helps in advancing the electro-thermal modeling of nanotransistors

Dynamic scaling regimes of collective decision making

We investigate a social system of agents faced with a binary choice. We assume there is a correct, or beneficial, outcome of this choice. Furthermore, we assume agents are influenced by others in making their decision, and that the agents can obtain information that may guide them towards making a correct decision. The dynamic model we propose is of nonequilibrium type, converging to a final decision. We run it on random graphs and scale-free networks. On random graphs, we find two distinct regions in terms of the "finalizing time" -- the time until all agents have finalized their decisions. On scale-free networks on the other hand, there does not seem to be any such distinct scaling regions

Reinforced communication and social navigation generate groups in model networks

To investigate the role of information flow in group formation, we introduce a model of communication and social navigation. We let agents gather information in an idealized network society, and demonstrate that heterogeneous groups can evolve without presuming that individuals have different interests. In our scenario, individuals' access to global information is constrained by local communication with the nearest neighbors on a dynamic network. The result is reinforced interests among like-minded agents in modular networks; the flow of information works as a glue that keeps individuals together. The model explains group formation in terms of limited information access and highlights global broadcasting of information as a way to counterbalance this fragmentation. To illustrate how the information constraints imposed by the communication structure affects future development of real-world systems, we extrapolate dynamics from the topology of four social networks.Comment: 7 pages, 3 figure

Phonon-defect scattering in doped silicon by molecular dynamics simulation

Molecular dynamics simulations are used to study the scattering of phonon wave packets of well-defined frequency and polarization from individual point defects and from a field of point defects in Si. The relative amounts of energy in the transmitted and reflected phonon fields are calculated and the parameters that influence the phonon scattering process are determined. The results show that the fractions of transmitted and reflected energies strongly depend on the frequency of the incident phonons and on the mass and concentration of the defects. These results are compared with the classic formula for the scattering strength for point defects derived by Klemens, which we find to be valid when each phonon-defect scattering event is independent. The Klemens formula fails when coupled multiple scattering dominates. The phonon density of states is used to characterize the effects of point defects on mode mixing

The Critical Project in Schelling, Tillich and Goodchild

2 Altizer and Tillich repeat a Cartesian trope that lies at the kernel of modernity: beginnings must be destructive; they ... The Critical Project in Schelling, Tillich, and Goodchild Daniel Whistler Radical Apologetics: Paul Tillich and Radical ..

The statistical laws of popularity: Universal properties of the box office dynamics of motion pictures

Are there general principles governing the process by which certain products or ideas become popular relative to other (often qualitatively similar) competitors? To investigate this question in detail, we have focused on the popularity of movies as measured by their box-office income. We observe that the log-normal distribution describes well the tail (corresponding to the most successful movies) of the empirical distributions for the total income, the income on the opening week, as well as, the weekly income per theater. This observation suggests that popularity may be the outcome of a linear multiplicative stochastic process. In addition, the distributions of the total income and the opening income show a bimodal form, with the majority of movies either performing very well or very poorly in theaters. We also observe that the gross income per theater for a movie at any point during its lifetime is, on average, inversely proportional to the period that has elapsed after its release. We argue that (i) the log-normal nature of the tail, (ii) the bimodal form of the overall gross income distribution, and (iii) the decay of gross income per theater with time as a power law, constitute the fundamental set of {\em stylized facts} (i.e., empirical "laws") that can be used to explain other observations about movie popularity. We show that, in conjunction with an assumption of a fixed lower cut-off for income per theater below which a movie is withdrawn from a cinema, these laws can be used to derive a Weibull distribution for the survival probability of movies which agrees with empirical data. The connection to extreme-value distributions suggests that popularity can be viewed as a process where a product becomes popular by avoiding failure (i.e., being pulled out from circulation) for many successive time periods. We suggest that these results may apply to popularity in general.Comment: 14 pages, 11 figure

Active PD-L1 incorporation within HIV virions functionally impairs T follicular helper cells.

The limited development of broadly neutralizing antibodies (BnAbs) during HIV infection is classically attributed to an inadequate B-cell help brought by functionally impaired T follicular helper (Tfh) cells. However, the determinants of Tfh-cell functional impairment and the signals contributing to this condition remain elusive. In the present study, we showed that PD-L1 is incorporated within HIV virions through an active mechanism involving p17 HIV matrix protein. We subsequently showed that in vitro produced PD-L1high but not PD-L1low HIV virions, significantly reduced Tfh-cell proliferation and IL-21 production, ultimately leading to a decreased of IgG1 secretion from GC B cells. Interestingly, Tfh-cell functions were fully restored in presence of anti-PD-L1/2 blocking mAbs treatment, demonstrating that the incorporated PD-L1 proteins were functionally active. Taken together, the present study unveils an immunovirological mechanism by which HIV specifically exploits the regulatory potential of PD-L1 to suppress the immune system during the course of HIV infection

Characterization of the nonequilibrium steady state of a heterogeneous nonlinear q-voter model with zealotry

We introduce an heterogeneous nonlinear q-voter model with zealots and two types of susceptible voters, and study its non-equilibrium properties when the population is finite and well mixed. In this two-opinion model, each individual supports one of two parties and is either a zealot or a susceptible voter of type q1 or q2. While here zealots never change their opinion, a qi-susceptible voter (i = 1, 2) consults a group of qi neighbors at each time step, and adopts their opinion if all group members agree. We show that this model violates the detailed balance whenever q1 ≠ q2 and has surprisingly rich properties. Here, we focus on the characterization of the model’s non-equilibrium stationary state (NESS) in terms of its probability distribution and currents in the distinct regimes of low and high density of zealotry. We unveil the NESS properties in each of these phases by computing the opinion distribution and the circulation of probability currents, as well as the two-point correlation functions at unequal times (formally related to a “probability angular momentum”). Our analytical calculations obtained in the realm of a linear Gaussian approximation are compared with numerical results