A new constant-pressure molecular dynamics method for finite system

In this letter, by writing the volume as a function of coordinates of atoms, we present a new constant-pressure molecular dynamics method with parameters free. This method is specially appropriate for the finite system in which the periodic boundary condition does not exist. Simulations on the carbon nanotube and the Ni nanoparticle clearly demonstrate the validity of the method. By using this method, one can easily obtain the equation of states for the finite system under the external pressure.Comment: RevTex, 5 pages, 3 figures, submitted to Phys. Rev. Let

Microstructure of nanocrystalline diamond powders studied by powder diffractometry

High resolution x-ray diffraction peaks of diamond nanosize powders of nominal sizes ranging from 5 to 250 nm were analyzed and provided information on grain structure, average size of crystallites, and concentration of dislocations. Selected samples were heat treated at 1670 K at pressures 2.0 and 5.5 GPa or had surface modified by outgassing, heat treatment at vacuum conditions, and by controlled adsorption of gases. The apparent lattice parameter method was applied to characterize the structure of a shell-core model of nanosize particles. The multiple whole profile fitting provided information on crystallite sizes and density of dislocations. Population of dislocations increased with applied pressure, while strain and interplanar distances in the surface layers decreased. Adsorption of foreign gases on the grain surface modified the structure of the surface layers but did not affect dislocations near the center of the grains

Retrospective Analysis of the 2014-2015 Ebola Epidemic in Liberia.

The 2014-2015 Ebola epidemic has been the most protracted and devastating in the history of the disease. To prevent future outbreaks on this scale, it is imperative to understand the reasons that led to eventual disease control. Here, we evaluated the shifts of Ebola dynamics at national and local scales during the epidemic in Liberia. We used a transmission model calibrated to epidemiological data between June 9 and December 31, 2014, to estimate the extent of community and hospital transmission. We found that despite varied local epidemic patterns, community transmission was reduced by 40-80% in all the counties analyzed. Our model suggests that the tapering of the epidemic was achieved through reductions in community transmission, rather than accumulation of immune individuals through asymptomatic infection and unreported cases. Although the times at which this transmission reduction occurred in the majority of the Liberian counties started before any large expansion in hospital capacity and the distribution of home protection kits, it remains difficult to associate the presence of interventions with reductions in Ebola incidence

Thermal Conductivity of Ordered Mesoporous Nanocrystalline Silicon Thin Films Made from Magnesium Reduction of Polymer-Templated Silica

This paper reports the cross-plane thermal conductivity of ordered mesoporous nanocrystalline silicon thin films between 25 and 315 K. The films were produced by evaporation induced self-assembly of mesoporous silica followed by magnesium reduction. The periodic ordering of pores in mesoporous silicon was characterized by X-ray diffraction and direct SEM imaging. The average crystallite size, porosity, and film thickness were about 13 nm, 25-35%, and 140-340 nm, respectively. The pores were arranged in a face-centered cubic lattice. The cross-plane thermal conductivity of the mesoporous silicon thin films was measured using the 3ω method. It was between 3 and 5 orders of magnitude smaller than that of bulk single crystal silicon in the temperature range considered. The effects of temperature, film thickness, and copolymer template on the thermal conductivity were investigated. A model based on kinetic theory was used to accurately predict the measured thermal conductivity for all temperatures. On the one hand, both the measured thermal conductivity and the model predictions showed a temperature dependence of k proportional to T2 at low temperatures, typical of amorphous and strongly disordered materials. On the other hand, at high temperatures the thermal conductivity of mesoporous silicon films reached a maximum, indicating a crystalline-like behavior. These results will be useful in designing mesoporous silicon with desired thermal conductivity by tuning its morphology for various applications

Evaluation Research and Institutional Pressures: Challenges in Public-Nonprofit Contracting

This article examines the connection between program evaluation research and decision-making by public managers. Drawing on neo-institutional theory, a framework is presented for diagnosing the pressures and conditions that lead alternatively toward or away the rational use of evaluation research. Three cases of public-nonprofit contracting for the delivery of major programs are presented to clarify the way coercive, mimetic, and normative pressures interfere with a sound connection being made between research and implementation. The article concludes by considering how public managers can respond to the isomorphic pressures in their environment that make it hard to act on data relating to program performance.This publication is Hauser Center Working Paper No. 23. The Hauser Center Working Paper Series was launched during the summer of 2000. The Series enables the Hauser Center to share with a broad audience important works-in-progress written by Hauser Center scholars and researchers

Machina ex Deus? From Distributed to Orchestrated Agency

In this chapter, the author draws on a historical case study of the Australian wine industry to explore variations in collective agency. The inductively derived process model illustrates the emergence of a new profession of scientific win- emaking, which unfolds in three phases. Each phase is characterized by a dis- tinct form of agency: distributed agency during the earliest phase, coordinated agency during later phases, and orchestrated agency during consolidation. In addition to exploring the temporal shifts in agency, the study includes a detailed analysis of the early stages of distributed agency, examining how col- lective agency is achieved in the absence of shared intentions