The structure of binary Lennard-Jones clusters: The effects of atomic size ratio

We introduce a global optimization approach for binary clusters that for a given cluster size is able to directly search for the structure and composition that has the greatest stability. We apply this approach to binary Lennard-Jones clusters, where the strength of the interactions between the two atom types is the same, but where the atoms have different sizes. We map out how the most stable structure depends on the cluster size and the atomic size ratio for clusters with up to 100 atoms and up to 30% difference in atom size. A substantial portion of this parameter space is occupied by structures that are polytetrahedral, both those that are polyicosahedral and those that involve disclination lines. Such structures involve substantial strains for one-component Lennard-Jones clusters, but can be stabilized by the different-sized atoms in the binary clusters. These structures often have a `core-shell' geometry, where the larger atoms are on the surface, and the smaller atoms are in the core.Comment: 13 pages, 9 figure

Maintaining places of social inclusion : Ebola and the emergency department

We introduce the concept of places of social inclusion—institutions endowed by a society or a community with material resources, meaning, and values at geographic sites where citizens can access services for specific needs—as taken-for-granted, essential, and inherently precarious. Based on our study of an emergency department that was disrupted by the threat of the Ebola virus in 2014, we develop a process model to explain how a place of social inclusion can be maintained by custodians. We show how these custodians—in our fieldsite, doctors and nurses—experience and engage in institutional work to manage different levels of tension between the value of inclusion and the reality of finite resources, as well as tension between inclusion and the desire for safety. We also demonstrate how the interplay of custodians’ emotions is integral to maintaining the place of social inclusion. The primary contribution of our study is to shine light on places of social inclusion as important institutions in democratic society. We also reveal the theoretical and practical importance of places as institutions, deepen understanding of custodians and custodianship as a form of institutional work, and offer new insight into the dynamic processes that connect emotions and institutional work

Design of Novel Pini Inhibitors Incorporating a p-Phospho-Glutamate Analogue

Pin1 is an enzyme essential to cell cycle regulation and has a key role in cancer proliferation. This thesis reports ongoing efforts to obtain a Pin1 inhibitor exhibiting an inhibition constant in the nanomolar range. It was previously found that Pin 1 activity could be inhibited using a short proline containing peptide sequence which also contains a stereospecific (3- substituted a-amino acid. Several proline analogues were tested for greater inhibition against Pin1 than previously synthesized Cbz-/_-Glu((3-phos)-Pro-NH2. It was found that using full length Pin1 in the chymotrypsin-coupled photometric assay rendered different values than using only the catalytic PPIase domain for Cbz-Z_-Glu((3-phos)-Pro-NH2, Kj = 54.1+1.8 pM and 20 ± 0.9 pM respectively. The potential effectiveness of the synthesized inhibitors against Pin1 was assessed using the same convenient chymotrypsin-coupled photometric assay against full length Pin1. This thesis describes the synthesis of two novel compounds which exhibited an increase in inhibition relative to Cbz-/_-Glu((3-phos)-Pro-NH2(Kj = 54.1+1.8 pM) with results in the micromolar range; Cbz-Z_-Glu(f3-phos)-Pip-NH2 (Kj = 45.4+1.1 pM) and Cbz-/_-Glu(p-phos)-Methylpiperazine (Kj = 22.7+1.4 pM

Modeling and Projection of the North American Monsoon Using a High-Resolution Regional Climate Model

This dissertation aims to better understand how various climate modeling approaches affect the fidelity of the North American Monsoon (NAM), as well as the sensitivity of the future state of the NAM under a global warming scenario. Here, we improved over current fully-coupled general circulation models (GCM), which struggle to fully resolve the controlling dynamics responsible for the development and maintenance of the NAM. To accomplish this, we dynamically downscaled a GCM with a regional climate model (RCM). The advantage here being a higher model resolution that improves the representation of processes on scales beyond that which GCMs can resolve. However, as all RCM applications are subject to the transference of biases inherent to the parent GCM, this study developed and evaluated a process to reduce these biases. Pertaining to both precipitation and the various controlling dynamics of the NAM, we found simulations driven by these bias-corrected forcing conditions performed moderately better across a 32-year historical climatology than simulations driven by the original GCM data. Current GCM consensus suggests future tropospheric warming associated with increased radiative forcing as greenhouse gas concentrations increase will suppress the NAM convective environment through greater atmospheric stability. This mechanism yields later onset dates and a generally drier season, but a slight increase to the intensity during July-August. After comparing downscaled simulations forced with original and corrected forcing conditions, we argue that the role of unresolved GCM surface features such as changes to the Gulf of California evaporation lead to a more convective environment. Even when downscaling the original GCM data with known biases, the inclusion of these surface features altered and in some cases reversed GCM trends throughout the southwest United States. This reversal towards a wetter NAM is further magnified in future bias-corrected simulations, which suggest (1) fewer average number of dry days by the end of the 21st century (2) onset occurring up to two to three weeks earlier than the historical average, and (3) more extreme daily precipitation values. However, consistent across each GCM and RCM model is the increase in inter-annual variability, suggesting greater susceptibility to drought conditions in the future

Numerical models for the circumstellar medium around Betelgeuse

The nearby red supergiant (RSG) Betelgeuse has a complex circumstellar medium out to at least 0.5 parsecs from its surface, shaped by its mass-loss history within the past 0.1 Myr, its environment, and its motion through the interstellar medium (ISM). In principle its mass-loss history can be constrained by comparing hydrodynamic models with observations. Observations and numerical simulations indicate that Betelgeuse has a very young bow shock, hence the star may have only recently become a RSG. To test this possibility we calculated a stellar evolution model for a single star with properties consistent with Betelgeuse. We incorporated the resulting evolving stellar wind into 2D hydrodynamic simulations to model a runaway blue supergiant (BSG) undergoing the transition to a RSG near the end of its life. The collapsing BSG wind bubble induces a bow shock-shaped inner shell which at least superficially resembles Betelgeuse's bow shock, and has a similar mass. Surrounding this is the larger-scale retreating bow shock generated by the now defunct BSG wind's interaction with the ISM. We investigate whether this outer shell could explain the bar feature located (at least in projection) just in front of Betelgeuse's bow shock.Comment: 5 pages, 3 figures; to appear in proceedings of the Betelgeuse 2012 Workshop, Paris, Nov. 201

Emergence of foams from the breakdown of the phase field crystal model

The phase field crystal (PFC) model captures the elastic and topological properties of crystals with a single scalar field at small undercooling. At large undercooling, new foam-like behavior emerges. We characterize this foam phase of the PFC equation and propose a modified PFC equation that may be used for the simulation of foam dynamics. This minimal model reproduces von Neumann's rule for two-dimensional dry foams, and Lifshitz-Slyozov coarsening for wet foams. We also measure the coordination number distribution and find that its second moment is larger than previously-reported experimental and theoretical studies of soap froths, a finding that we attribute to the wetness of the foam increasing with time.Comment: 4 pages, 4 figure

IN-SYNC. VIII. Primordial Disk Frequencies in NGC 1333, IC 348, and the Orion A Molecular Cloud

In this paper, we address two issues related to primordial disk evolution in three clusters (NGC 1333, IC 348, and Orion A) observed by the INfrared Spectra of Young Nebulous Clusters (IN-SYNC) project. First, in each cluster, averaged over the spread of age, we investigate how disk lifetime is dependent on stellar mass. The general relation in IC 348 and Orion A is that primordial disks around intermediate mass stars (2--5$M_{\odot}$) evolve faster than those around loss mass stars (0.1--1$M_{\odot}$), which is consistent with previous results. However, considering only low mass stars, we do not find a significant dependence of disk frequency on stellar mass. These results can help to better constrain theories on gas giant planet formation timescales. Secondly, in the Orion A molecular cloud, in the mass range of 0.35--0.7$M_{\odot}$, we provide the most robust evidence to date for disk evolution within a single cluster exhibiting modest age spread. By using surface gravity as an age indicator and employing 4.5 $\mu m$ excess as a primordial disk diagnostic, we observe a trend of decreasing disk frequency for older stars. The detection of intra-cluster disk evolution in NGC 1333 and IC 348 is tentative, since the slight decrease of disk frequency for older stars is a less than 1-$\sigma$ effect.Comment: 25 pages, 26 figures; submitted for publication (ApJ

Mapping the magic numbers in binary Lennard-Jones clusters

Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of Lennard-Jones parameters. In particular, we have shown that just having atoms of different size leads to a remarkable stabilization of polytetrahedral structures, including both polyicosahedral clusters and at larger sizes structures with disclination lines.Comment: 5 pages, 5 figure