Optimal design of nanoplasmonic materials using genetic algorithms as a multi-parameter optimization tool

An optimal control approach based on multiple parameter genetic algorithms is applied to the design of plasmonic nanoconstructs with pre-determined optical properties and functionalities. We first develop nanoscale metallic lenses that focus an incident plane wave onto a pre-specified, spatially confined spot. Our results illustrate the role of symmetry breaking and unravel the principles that favor dimeric constructs for optimal light localization. Next we design a periodic array of silver particles to modify the polarization of an incident, linearly-polarized plane wave in a desired fashion while localizing the light in space. The results provide insight into the structural features that determine the birefringence properties of metal nanoparticles and their arrays. Of the variety of potential applications that may be envisioned, we note the design of nanoscale light sources with controllable coherence and polarization properties that could serve for coherent control of molecular or electronic dynamics in the nanoscale.Comment: 13 pages, 6 figures. submitted to J. Chem. Phy

Molecular structure of the Discotic Liquid Crystalline Phase of Hexa-peri-Hexabenzocoronene/Oligothiophene Hybrid and their Charge Transport properties

Using atomistic molecular dynamics simulation we study the discotic columnar liquid crystalline (LC) phases formed by a new organic compound having Hexa-peri-Hexabenzocoronene (HBC) core with six pendant oligothiophene units recently synthesized by Nan Hu et al. (N. Hu, R. Shao, Y. Shen, D. Chen, N. A. Clark and D. M. Walba, Adv. Mater. 26, 2066, 2014). This HBC core based LC phase was shown to have electric field responsive behavior and has important application in organic electronics. Our simulation results confirm the hexagonal arrangement of columnar LC phase with a lattice spacing consistent with that obtained from small angle X-ray diffraction data. We have also calculated various positional and orientational correlation functions to characterize the ordering of the molecules in the columnar arrangement. The molecules in a column are arranged with an average twist of 25 degrees having an average inter-molecular separation of ~5 {\AA}. Interestingly, we find an overall tilt angle of 43 degrees between the columnar axis and HBC core. We also simulate the charge transport through this columnar phase and report the numerical value of charge carrier mobility for this liquid crystal phase. The charge carrier mobility is strongly influenced by the twist angle and average spacing of the molecules in the column

Unexpected decline in tuberculosis cases coincident with economic recession -- United States, 2009

<p>Abstract</p> <p>Background</p> <p>Since 1953, through the cooperation of state and local health departments, the U.S. Centers for Disease Control and Prevention (CDC) has collected information on incident cases of tuberculosis (TB) disease in the United States. In 2009, TB case rates declined -11.4%, compared to an average annual -3.8% decline since 2000. The unexpectedly large decline raised concerns that TB cases may have gone unreported. To address the unexpected decline, we examined trends from multiple sources on TB treatment initiation, medication sales, and laboratory and genotyping data on culture-positive TB.</p> <p>Methods</p> <p>We analyzed 142,174 incident TB cases reported to the U. S. National Tuberculosis Surveillance System (NTSS) during January 1, 2000-December 31, 2009; TB control program data from 59 public health reporting areas; self-reported data from 50 CDC-funded public health laboratories; monthly electronic prescription claims for new TB therapy prescriptions; and complete genotyping results available for NTSS cases. Accounting for prior trends using regression and time-series analyses, we calculated the deviation between observed and expected TB cases in 2009 according to patient and clinical characteristics, and assessed at what point in time the deviation occurred.</p> <p>Results</p> <p>The overall deviation in TB cases in 2009 was -7.9%, with -994 fewer cases reported than expected (<it>P </it>< .001). We ruled out evidence of surveillance underreporting since declines were seen in states that used new software for case reporting in 2009 as well as states that did not, and we found no cases unreported to CDC in our examination of over 5400 individual line-listed reports in 11 areas. TB cases decreased substantially among both foreign-born and U.S.-born persons. The unexpected decline began in late 2008 or early 2009, and may have begun to reverse in late 2009. The decline was greater in terms of case counts among foreign-born than U.S.-born persons; among the foreign-born, the declines were greatest in terms of percentage deviation from expected among persons who had been in the United States less than 2 years. Among U.S.-born persons, the declines in percentage deviation from expected were greatest among homeless persons and substance users. Independent information systems (NTSS, TB prescription claims, and public health laboratories) reported similar patterns of declines. Genotyping data did not suggest sudden decreases in recent transmission.</p> <p>Conclusions</p> <p>Our assessments show that the decline in reported TB was not an artifact of changes in surveillance methods; rather, similar declines were found through multiple data sources. While the steady decline of TB cases before 2009 suggests ongoing improvement in TB control, we were not able to identify any substantial change in TB control activities or TB transmission that would account for the abrupt decline in 2009. It is possible that other multiple causes coincident with economic recession in the United States, including decreased immigration and delayed access to medical care, could be related to TB declines. Our findings underscore important needs in addressing health disparities as we move towards TB elimination in the United States.</p

Molecular Dynamics Investigations of Duplex Columnar Liquid Crystal Phases of Nucleoside Triphosphates

Liquid crystals (LCs), discovered just over 130 years ago, describe a fluid state of matter intermediate between liquids and solids. The additional degrees of order present opportunities for unique situations absent from other forms of matter. Nucleoside triphosphates (NTPs) play an important role in biological systems, from the assembly of DNA, to being the chief form of cellular energy currency. Recent experiments have shown that NTPs can form duplex columnar liquid crystal phases with Watson-Crick selectivity—a phenomenon that is highly reminiscent of natural DNA. In this thesis, I present simulations that explore the underlying microscopic structure of these phases, including evidence for the formation of a left-handed helix. Additionally, the importance of the triphosphates and their interactions with counterions in the formation of the phase is investigated. Simulated x-ray scattering data on bulk systems built from several models is also presented, with the prediction of 2D X-ray scattering patterns and additional analysis for each model