Accurate Thermodynamics for Short-Ranged Truncations of Coulomb Interactions in Site-Site Molecular Models

Coulomb interactions are present in a wide variety of all-atom force fields. Spherical truncations of these interactions permit fast simulations but are problematic due to their incorrect thermodynamics. Herein we demonstrate that simple analytical corrections for the thermodynamics of uniform truncated systems are possible. In particular results for the SPC/E water model treated with spherically-truncated Coulomb interactions suggested by local molecular field theory [Proc. Nat. Acad. Sci. USA 105, 19136 (2008)] are presented. We extend results developed by Chandler [J. Chem. Phys. 65, 2925 (1976)] so that we may treat the thermodynamics of mixtures of flexible charged and uncharged molecules simulated with spherical truncations. We show that the energy and pressure of spherically-truncated bulk SPC/E water are easily corrected using exact second-moment-like conditions on long-ranged structure. Furthermore, applying the pressure correction as an external pressure removes the density errors observed by other research groups in NPT simulations of spherically-truncated bulk species

Clouds, Clumps, Cores & Comets - a Cosmic Chemical Connection?

We discuss the connection between the chemistry of dense interstellar clouds and those characteristics of cometary matter that could be remnants of it. The chemical evolution observed to occur in molecular clouds is summarized and a model for dense core collapse that can plausibly account for the isotopic fractionation of hydrogen, nitrogen, oxygen and carbon measured in primitive solar system materials is presented.Comment: to be published in Advances in Geoscience

Two-photon laser-induced fluorescence detection of OH

The TP-LIF OH sensor is based on the principle that a molecule having multiple energy states, all of which are bonding, can be pumped into the highest state with the resulting fluorescence being blue-shifted relative to all pumping wavelengths. In this way, one can successfully discriminate against virtually all noise sources in the system using long wavelength blocking filters in conjunction with solar-blind photomultiplier tubes. Thus, these systems tend to be signal limited rather than signal-to-noise limited as is true of the SP-LIF technique as well as other conventional analytical methods. The trick to achieving the above sampling scheme, with high efficiency, is in the use of high photon fluxes of short time duration. Obviously, the latter type of light source is fulfilled nicely by available pulsed lasers. From an operational point of view, however, this laser source needs to be tunable. The latter characteristic permits extremely high selectivity for the detection of a diatomic or simple polyatomic molecule by taking advantage of the high-resolution spectroscopic features of these type species

Self-organized Model for Modular Complex Networks: Division and Independence

We introduce a minimal network model which generates a modular structure in a self-organized way. To this end, we modify the Barabasi-Albert model into the one evolving under the principle of division and independence as well as growth and preferential attachment (PA). A newly added vertex chooses one of the modules composed of existing vertices, and attaches edges to vertices belonging to that module following the PA rule. When the module size reaches a proper size, the module is divided into two, and a new module is created. The karate club network studied by Zachary is a prototypical example. We find that the model can reproduce successfully the behavior of the hierarchical clustering coefficient of a vertex with degree k, C(k), in good agreement with empirical measurements of real world networks

Cooled slow-scan performance of a 512 by 320 element charge-coupled imager

A 512 x 320 element charge coupled imager has been fabricated and tested under cooled slow scan conditions to evaluate the device's performance under a variety of long integration and slow scan readout conditions. Operation in a low blooming mode of operation enables the sensor to be exposed with portions of the image heavily overexposed, without those areas spreading into adjacent picture areas. Device design, layout, and operating mode are described, and presents experimental results, including displayed images taken under cooled slow scan operation, are reported

Proposed reference models for nitrous oxide and methane in the middle atmosphere

Data from the Stratospheric and Mesospheric Sounder (SAMS) on the Nimbus 7 satellite, for the period from Jan. 1979 - Dec. 1981, are used to prepare a reference model for the long-lived trace gases, methane and nitrous oxide, in the stratosphere. The model is presented in tabular form on seventeen pressure surfaces from 20 to 0.1 mb, in 10 degree latitude bins from 50S to 70N, and for each month of the year. The means by which the data quality and interannual variability, and some of the more interesting globally and seasonally variable features of the data are discussed briefly

Synthetic 26Al emission from galactic-scale superbubble simulations

© 2019 The Author(s).Emission from the radioactive trace element 26Al has been observed throughout the Milky Way with the COMPTEL and INTEGRAL satellites. In particular the Doppler shifts measured with INTEGRAL connect 26Al with superbubbles, which may guide 26Al flows off spiral arms in the direction of Galactic rotation. In order to test this paradigm, we have performed galaxy-scale simulations of superbubbles with 26Al injection in a Milky Way-type galaxy. We produce all-sky synthetic $\gamma-$ray emission maps of the simulated galaxies. We find that the 1809keV emission from the radioactive decay of 26Al is highly variable with time and the observer's position. This allows us to estimate an additional systematic variability of 0.2dex for a star formation rate derived from 26Al for different times and measurement locations in Milky Way-type galaxies. High-latitude morphological features indicate nearby emission with correspondingly high integrated gamma-ray intensities. We demonstrate that the 26Al scale height from our simulated galaxies depends on the assumed halo gas density. We present the first synthetic 1809keV longitude-velocity diagrams from 3D hydrodynamic simulations. The line-of-sight velocities for 26Al can be significantly different from the line-of-sight velocities associated with the cold gas. Over time, 26Al velocities consistent with the INTEGRAL observations, within uncertainties, appear at any given longitude, broadly supporting previous suggestions that 26Al injected into expanding superbubbles by massive stars may be responsible for the high velocities found in the INTEGRAL observations. We discuss the effect of systematically varying the location of the superbubbles relative to the spiral arms.Peer reviewedFinal Accepted Versio