Photovoltaics literature survey (No. 115)

In order to help keep readers up‐to‐date in the field, each issue of Progress in Photovoltaics will contain a list of recently published journal articles that most relevant to its aims and scope. This list is drawn from an extremely wide range of journals, including IEEE Journal of Photovoltaics, Solar Energy Materials and Solar Cells, Renewable Energy, Renewable and Sustainable Energy Reviews, Journal of Applied Physics, and Applied Physics Letters. To assist the reader, the list is separated into broad categories, but please note that these classifications are by no means strict. Also note that inclusion in the list is not an endorsement of a paper's quality. If you have any suggestions please email Ziv Hameiri at ziv.hameiri@unsw.edu.au     

Molecular docking,PKPD, and assessment of toxicity of few chalcone analogues as EGFR inhibitor in search of anticancer agents

In the present work, molecular docking of the chalcone analogues with receptor EGFR carried out using erlotinib as reference drug is reported. About 15 chalcone analogues were analyzed CHL(1–15). Molecules CHL2, CHL3, CHL9, CHL11, and CHL15 found strong affinity for receptor EGFR exhibiting binding energies ??7.7 kcal/mol, ??7.5 kcal/mol, ??7.6 kcal/mol, ??7.9 kcal/mol, and ??8.1 kcal/mol, respectively, when erlotinib a reference drug exhibits binding energy ??7.6 kcal/mol. Toxicity for molecules was assessed against the cytochromes P450 (CYP) and P-gp using Swiss ADMET. Molecule CHL9 could be a suitable lead compound inhibitor to CYP1A2 followed by CHL2 inhibitor of CYP1A2 and CYP2C9 and CHL15 with a most stable binding affinity of ??8.1 kcal/mol, inhibiting CYP1A2, CYP2C19, and CYP2D6. CHL3 has a binding affinity of ??7.5 kcal/mol, inhibiting all the 05 CYP enzymes (CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4). CHL11 has a binding affinity of ??7.9 kcal/mol, inhibiting CYP1A2, CYP2C19, and CYP2C9. Considering inhibition of CYP family enzymes by molecules, further here we have perform the enrichment analysis to these CYP family enzymes and reported the metabolic pathways which were probably affected by inhibition of these enzymes using EnrichR online enrichment analysis server. The current predictions over these 15 chalcone derivatives will be needed to further investigate in vivo and in vitro conditions to identify the optimum therapeutic efficacy and least toxicity.

     

The Elusive Ketene (H2CCO) Channel in the Infrared Multiphoton Dissociation of Solid 1,3,5-Trinitro-1,3,5-Triazinane (RDX)

Understanding of the fundamental mechanisms involved in the decomposition of 1,3,5-trinitro-1,3,5-triazinane (RDX) still represents a major challenge for the energetic materials and physical (organic) chemistry communities mainly because multiple competing dissociation channels are likely involved and previous detection methods of the products are not isomer selective. In this study we exploited a microsecond pulsed infrared laser to decompose thin RDX films at 5 K under mild conditions to limit the fragmentation channels. The subliming decomposition products during the temperature programed desorption phase are detected using isomer selective single photoionization time-of-flight mass spectrometry (PI-ReTOF-MS). This technique enables us to assign a product signal at m/z=42 to ketene (H₂CCO), but not to diazomethane (H₂CNN; 42 amu) as speculated previously. Electronic structure calculations support our experimental observations and unravel the decomposition mechanisms of RDX leading eventually to the elusive ketene (H₂CCO) via an exotic, four-membered ring intermediate. This study highlights the necessity to exploit isomer-selective detection schemes to probe the true decomposition products of nitramine-based energetic materials.     

Modeling of reinitiation ability of polymer brushes grown by surface‐initiated photoiniferter‐mediated photopolymerization

A kinetic model developed to investigate surface‐initiated photoiniferter‐mediated photopolymerization (SI‐PMP) and parameterized using experimental thickness data from SI‐PMP of methyl methacrylate is used to examine chain extension by reinitiation. Specifically, the effects of light intensity, concentration of an added deactivator, tetraethylthiuram disulfide (TED), and initial photoiniferter (PI) concentration on the reinitiation ability of surface‐tethered PMMA layers is examined in detail. The simulations show that while increases in [TED] and decreases in light intensity affect overall rates of PMMA layer growth in a similar fashion, their effect on reinitiation ability of PMMA layers is significantly different: reinitiation ability increases with increasing [TED] but it is not improved by decreases in light intensity. Simulations also suggest that polymer layers synthesized in the presence of TED have a greater tendency to form surface‐tethered block copolymers upon reinitiation compared with polymer layers synthesized without TED and at lower light intensity. While both [PI] and [TED] affect the reinitiation ability, the effect of [TED] on reinitiation ability is identical at a given [TED]/[PI] ratio for all PI and TED concentrations tested. These findings obtained from the rate‐based model are instrumental in delineating strategies for creating tethered block copolymer layers or mixed brushes by SI‐PMP. © 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 48: 1586–1593, 2010     

Facile syntheses of 7,9-dimethoxypyrrolo[3,2,1-ij]quinolin-6-ones

The activated dimethoxypyrrolo[3,2,1-ij]quinolin-6-one ring system was synthesized via two approaches, starting from an indole and quinolin-4-one, respectively. Subsequent demethylation led to both monohydroxy- and dihydroxypyrrolo[3,2,1-ij]quinolin-6-ones.     

Fluorimetric Nerve Gas Sensing Based on Pyrene Imines Incorporated into Films and Sub‐Micrometer Fibers

The chemical sensing of nerve gas agents has become an increasingly important goal due to the 1995 terrorist attack in a Tokyo subway as well as national security concerns in regard to world affairs. Chemical detection needs to be sensitive and selective while being facile, portable, and timely. In this paper, a sensing approach using a pyrene imine molecule is presented that is fluorimetric in response. The detection of a chloro‐Sarin surrogate is measured at 5 ppmv in less than 1 second and is highly selective towards halogenated organophosphates. The pyrene imine molecule is incorporated into polystyrene films as well as micrometer and sub‐micrometer fibers. Using both a direct drawing approach and electrospinning, micrometer and nanofibers can be easily manufactured. Applications for functional sensing micrometer and nanofibers are envisioned for optical devices and photonics in addition to solution and airflow sensing devices.     

The Lowering of the Spectral Series Limit of Hydrogen and Carbon in a Plasma

The lowering of the ionization potentials of hydrogen and carbon atoms immersed in a high temperature and high density thermal plasma generated in a wall stabilized arc have been estimated from the advance or shift of their respective series limits in the vacuum ultraviolet region of the spectrum for different electron densities and temperatures. Results show a close agreement with those theoretical calculations in which the effects of both microfield and polarization terms are added. However, our electron densities are lower by about two orders of magnitude than the critical electron densities required by theory for the inclusion of the microfield term. The question of validity of a critical electrom density will be discussed.     

Simulation of winter air pollution dispersion mechanism of Kathmandu valley by water-tank experiment

The air pollution concentration in Kathmandu valley in the winter season was found to be higher than in the summer season due to the formation of the inversion layer. This mechanism was simulated in the water-tank experiment by measuring the temperature and flow field using liquid crystal thermometry and particle image velocimetry. Thermal stratification was made at the beginning of the experiment and the surface temperature of the valley model was changed with 12 minutes period matching the diurnal field temperature pattern of the Kathmandu valley. The updraft wind and Bernard convection occurred during daytime and downdraft wind and inversion layer were realized during nighttime. The temperature, flow field and mass dispersion characteristics obtained in the water-tank experiment explained clearly the mechanism of air pollution in Kathmandu valley.