scholarly journals Looking for the bricks of the life in the interstellar medium: The fascinating world of astrochemistry

2020 ◽  
Vol 246 ◽  
pp. 00021
Author(s):  
Vincenzo Barone ◽  
Cristina Puzzarini
Keyword(s):  
Interstellar Medium ◽  
Gas Phase ◽  
Molecular Spectroscopy ◽  
Building Blocks ◽  
Point Of View ◽  
General View ◽  
Computational Point ◽  
Heterogeneous Processes ◽  
Life Itself ◽  
Complex Chemistry

The discovery in the interstellar medium of molecules showing a certain degree of complexity, and in particular those with a prebiotic character, has attracted great interest. A complex chemistry takes place in space, but the processes that lead to the production of molecular species are a matter of intense discussion, the knowledge still being at a rather primitive stage. Debate on the origins of interstellar molecules has been further stimulated by the identification of biomolecular building blocks, such as nucleobases and amino acids, in meteorites and comets. Since many of the molecules found in space play a role in the chemistry of life, the issue of their molecular genesis and evolution might be related to the profound question of the origin of life itself. Understanding the underlying chemical processes, including the production, reactions and destruction of compounds, requires the concomitant study of spectroscopy, gas-phase reactivity, and heterogeneous processes on dust-grains. The aim of this contribution is to provide a general view of a complex and multifaceted challenge, while focusing on the role played by molecular spectroscopy and quantum-chemical computations. In particular, the derivation of the molecular spectroscopic features and the investigation of gas-phase formation routes of prebiotic species in the interstellar medium are addressed from a computational point of view.

scholarly journals Low temperature gas phase reaction rate coefficient measurements: Toward modeling of stellar winds and the interstellar medium

2019 ◽  
Vol 15 (S350) ◽  
pp. 382-383
Author(s):  
Niclas A. West ◽  
Edward Rutter ◽  
Mark A. Blitz ◽  
Leen Decin ◽  
Dwayne E. Heard
Keyword(s):  
Low Temperature ◽  
Interstellar Medium ◽  
Gas Phase ◽  
Low Temperatures ◽  
Reaction Rate ◽  
Rate Coefficient ◽  
Building Blocks ◽  
Rate Coefficients ◽  
Stellar Winds ◽  
Phase Reaction

AbstractStellar winds of Asymptotic Giant Branch (AGB) stars are responsible for the production of ∼85% of the gas molecules in the interstellar medium (ISM), and yet very few of the gas phase rate coefficients under the relevant conditions (10 – 3000 K) needed to model the rate of production and loss of these molecules in stellar winds have been experimentally measured. If measured at all, the value of the rate coefficient has often only been obtained at room temperature, with extrapolation to lower and higher temperatures using the Arrhenius equation. However, non-Arrhenius behavior has been observed often in the few measured rate coefficients at low temperatures. In previous reactions studied, theoretical simulations of the formation of long-lived pre-reaction complexes and quantum mechanical tunneling through the barrier to reaction have been utilized to fit these non-Arrhenius behaviours of rate coefficients.Reaction rate coefficients that were predicted to produce the largest change in the production/loss of Complex Organic Molecules (COMs) in stellar winds at low temperatures were selected from a sensitivity analysis. Here we present measurements of rate coefficients using a pulsed Laval nozzle apparatus with the Pump Laser Photolysis - Laser Induced Fluorescence (PLP-LIF) technique. Gas flow temperatures between 30 – 134 K have been produced by the University of Leeds apparatus through the controlled expansion of N2 or Ar gas through Laval nozzles of a range of Mach numbers between 2.49 and 4.25.Reactions of interest include those of OH, CN, and CH with volatile organic species, in particular formaldehyde, a molecule which has been detected in the ISM. Kinetics measurements of these reactions at low temperatures will be presented using the decay of the radical reagent. Since formaldehyde and the formal radical (HCO) are potential building blocks of COMs in the interstellar medium, low temperature reaction rate coefficients for their production and loss can help to predict the formation pathways of COMs observed in the interstellar medium.

COMBINATORIAL POLYNOMIALLY COMPUTABLE CHARACTERISTICS OF SUBSTITUTIONS AND THEIR PROPERTIES

2020 ◽  
Vol 7 (2) ◽  
pp. 34-41
Author(s):  
VLADIMIR NIKONOV ◽  
◽  
ANTON ZOBOV ◽  
Keyword(s):  
Mathematical Expectation ◽  
Point Of View ◽  
Small Range ◽  
Computational Point ◽  
Wide Range ◽  
Bijective Function ◽  
The Difference ◽  
Element Base ◽  
Selection Of

The construction and selection of a suitable bijective function, that is, substitution, is now becoming an important applied task, particularly for building block encryption systems. Many articles have suggested using different approaches to determining the quality of substitution, but most of them are highly computationally complex. The solution of this problem will significantly expand the range of methods for constructing and analyzing scheme in information protection systems. The purpose of research is to find easily measurable characteristics of substitutions, allowing to evaluate their quality, and also measures of the proximity of a particular substitutions to a random one, or its distance from it. For this purpose, several characteristics were proposed in this work: difference and polynomial, and their mathematical expectation was found, as well as variance for the difference characteristic. This allows us to make a conclusion about its quality by comparing the result of calculating the characteristic for a particular substitution with the calculated mathematical expectation. From a computational point of view, the thesises of the article are of exceptional interest due to the simplicity of the algorithm for quantifying the quality of bijective function substitutions. By its nature, the operation of calculating the difference characteristic carries out a simple summation of integer terms in a fixed and small range. Such an operation, both in the modern and in the prospective element base, is embedded in the logic of a wide range of functional elements, especially when implementing computational actions in the optical range, or on other carriers related to the field of nanotechnology.

scholarly journals Abundances in the Gaseous Galactic Halo

1998 ◽  
Vol 11 (1) ◽  
pp. 86-89
Author(s):  
Ulysses J. Sofia
Keyword(s):  
Interstellar Medium ◽  
Gas Phase ◽  
High Velocity ◽  
Galactic Halo ◽  
Solar Neighborhood ◽  
Local Interstellar Medium ◽  
The Galaxy ◽  
Metal Abundances ◽  
High Velocity Clouds

Abstract The well measured gas-phase abundances in the low halo suggest that this region of the Galaxy has total (gas plus dust) metal abundances which are close to those in the solar neighborhood. The gas-phase abundances in the halo are generally higher than those seen in the disk, however, this affect is likely due to the destruction of dust in the halo clouds. Observations of high velocity clouds (HVCs) in the halo suggest that these clouds have metal abundances which are substantially lower than those measured for the local interstellar medium. These determinations, however, are often of lower quality than those for the low halo because of uncertainties in the hydrogen abundances along the sightlines, in the incorporation of elements into dust, and in the partial ionization of the clouds.

scholarly journals Comparison of Quantitative Morphology of Layered and Arbitrary Patterns: Contrary to Visual Perception, Binary Arbitrary Patterns Are Layered from a Structural Point of View

2021 ◽  
Vol 11 (14) ◽  
pp. 6300
Author(s):  
Igor Smolyar ◽  
Daniel Smolyar
Keyword(s):  
Boolean Function ◽  
Layer Structure ◽  
Central Element ◽  
Morphological Characteristics ◽  
Building Blocks ◽  
Point Of View ◽  
Living Systems ◽  
Seismic Profiles ◽  
Contour Maps ◽  
Anisotropic Layers

Patterns found among both living systems, such as fish scales, bones, and tree rings, and non-living systems, such as terrestrial and extraterrestrial dunes, microstructures of alloys, and geological seismic profiles, are comprised of anisotropic layers of different thicknesses and lengths. These layered patterns form a record of internal and external factors that regulate pattern formation in their various systems, making it potentially possible to recognize events in the formation history of these systems. In our previous work, we developed an empirical model (EM) of anisotropic layered patterns using an N-partite graph, denoted as G(N), and a Boolean function to formalize the layer structure. The concept of isotropic and anisotropic layers was presented and described in terms of the G(N) and Boolean function. The central element of the present work is the justification that arbitrary binary patterns are made up of such layers. It has been shown that within the frame of the proposed model, it is the isotropic and anisotropic layers themselves that are the building blocks of binary layered and arbitrary patterns; pixels play no role. This is why the EM can be used to describe the morphological characteristics of such patterns. We present the parameters disorder of layer structure, disorder of layer size, and pattern complexity to describe the degree of deviation of the structure and size of an arbitrary anisotropic pattern being studied from the structure and size of a layered isotropic analog. Experiments with arbitrary patterns, such as regular geometric figures, convex and concave polygons, contour maps, the shape of island coastlines, river meanders, historic texts, and artistic drawings are presented to illustrate the spectrum of problems that it may be possible to solve by applying the EM. The differences and similarities between the proposed and existing morphological characteristics of patterns has been discussed, as well as the pros and cons of the suggested method.

scholarly journals SOME INSIGHTS INTO FORMAMIDE FORMATION THROUGH GAS-PHASE REACTIONS IN THE INTERSTELLAR MEDIUM

2013 ◽  
Vol 780 (2) ◽  
pp. 181 ◽  
Author(s):  
Pilar Redondo ◽  
Carmen Barrientos ◽  
Antonio Largo
Keyword(s):  
Interstellar Medium ◽  
Gas Phase ◽  
Gas Phase Reactions

scholarly journals I.—The Metamorphosis of the Lizard Gabbros

1886 ◽  
Vol 3 (11) ◽  
pp. 481-489 ◽  
Author(s):  
J. J. H. Teall
Keyword(s):  
Mechanical Energy ◽  
Earth Pressure ◽  
Careful Consideration ◽  
Point Of View ◽  
Igneous Rocks ◽  
General Point ◽  
Present Moment ◽  
General View ◽  
Original Rock ◽  
The Subject

If we take a general view of the present position of geological science, we are struck by the fact that, although there is substantial agreement amongst geologists on matters relating to the origin of the rocks usually designated as aqueous and igneous, the greatest diversity of opinion prevails with regard to the circumstances under which the so-called metamorphic rocks have been produced. Every fragment of evidence calculated to throw light on the origin of these rocks, therefore, deserves the most careful consideration. Of recent years special attention has been directed to the effects of mechanical energy in modifying the mineralogical and structural characters of rocks originally formed by aqueous and igneous agencies; and a suspicion has been aroused that it is in this direction that we must look for a solution of many of the problems connected with the origin of the crystalline schists. A visit to the Lizard Peninsula of Cornwall during the present summer has convinced me of the immense importance of this view so far as that district is concerned. That portion of the peninsula which lies south of a line drawn from Porthalla on the east to Polurrian Cove on the west is formed.partly of igneous rocks—such as gabbro, greenstone, serpentine, and granite—and partly of crystalline schists. The igneous rocks, in certain places, become foliated and sohistose and sometimes show a definite banding due to a variation in the relative proportions of the different constituents. In other words they present characters which are usually regarded as distinctive of the crystalline schists. There is, moreover, evidence to show that these characters are mainly the result of a yielding to earth-pressure subsequent to the consolidation of the original rock. At the present moment, having just returned from the district, I am unable to treat the subject from a general point of view with any prospect of success; but it has occurred to me that some details with regard to one of the rocks may not be without interest to members of the Association.

Highly regioselective surface acetylation of cellulose and shaped cellulose constructs in the gas-phase

2021 ◽  
Author(s):  
Tetyana Koso ◽  
Marco Beaumont ◽  
Blaise Tardy ◽  
Daniel Rico del Cerro ◽  
Samuel Eyley ◽  
...  
Keyword(s):  
Gas Phase ◽  
Liquid Crystalline ◽  
Computational Modelling ◽  
Building Blocks ◽  
Cellulosic Materials ◽  
Gas Phase Chemistry ◽  
Liquid Crystalline Phases ◽  
Phase Chemistry ◽  
Cholesteric Liquid Crystalline ◽  
Surface Acetylation

Gas-phase acylation of cellulose is an attractive method for modifying the surface properties of cellulosics. However, little is known concerning the regioselectivity of the chemistry, in terms of which cellulose positions are preferentially acylated and if acylation can be restricted to the surface, preserving crystallinities/morphologies. Consequently, we reexplore simple gas-phase acetylation of modern-day cellulosic building blocks – cellulose nanocrystals, pulps, regenerated fibre and aerogels. The gas-phase acetylation is shown to be highly regioselective for the C6-OH, is further supported with computational modelling. This contrasts with liquid-state acetylation, highlighting that the gas-phase chemistry is much more controllable, yet with similar kinetics to the uncatalyzed liquid-phase reactions. Furthermore, this method preserves both the native crystalline structure of cellulose and the supramolecular morphologies of even delicate cellulosic constructs (aerogel exhibiting retention of chiral cholesteric liquid crystalline phases). Therefore, we are convinced that this methodology will lead to more rapid adoption of precisely tailored and cellulosic materials

scholarly journals The Regularized Weak Functional Matching Pursuit for linear inverse problems

2019 ◽  
Vol 27 (3) ◽  
pp. 317-340 ◽  
Author(s):  
Max Kontak ◽  
Volker Michel
Keyword(s):  
Inverse Problems ◽  
Matching Pursuit ◽  
A Priori ◽  
Computation Time ◽  
Point Of View ◽  
Computational Point ◽  
Linear Inverse Problems ◽  
Infinite Dimensional ◽  
Frame Condition ◽  
Ill Posed

Abstract In this work, we present the so-called Regularized Weak Functional Matching Pursuit (RWFMP) algorithm, which is a weak greedy algorithm for linear ill-posed inverse problems. In comparison to the Regularized Functional Matching Pursuit (RFMP), on which it is based, the RWFMP possesses an improved theoretical analysis including the guaranteed existence of the iterates, the convergence of the algorithm for inverse problems in infinite-dimensional Hilbert spaces, and a convergence rate, which is also valid for the particular case of the RFMP. Another improvement is the cancellation of the previously required and difficult to verify semi-frame condition. Furthermore, we provide an a-priori parameter choice rule for the RWFMP, which yields a convergent regularization. Finally, we will give a numerical example, which shows that the “weak” approach is also beneficial from the computational point of view. By applying an improved search strategy in the algorithm, which is motivated by the weak approach, we can save up to 90  of computation time in comparison to the RFMP, whereas the accuracy of the solution does not change as much.

Computationally Efficient Simulation of Multi-Component Fuel Combustion Using a Sparse Analytical Jacobian Chemistry Solver and High-Dimensional Clustering

2013 ◽  
Author(s):  
Federico Perini ◽  
Anand Krishnasamy ◽  
Youngchul Ra ◽  
Rolf D. Reitz
Keyword(s):  
Reaction Mechanism ◽  
Chemical Kinetics ◽  
Internal Combustion Engines ◽  
Combustion Engine ◽  
Engine Performance ◽  
Internal Combustion ◽  
Point Of View ◽  
High Dimensional ◽  
Computational Point ◽  
Fuel Surrogates

The need for more efficient and environmentally sustainable internal combustion engines is driving research towards the need to consider more realistic models for both fuel physics and chemistry. As far as compression ignition engines are concerned, phenomenological or lumped fuel models are unreliable to capture spray and combustion strategies outside of their validation domains — typically, high-pressure injection and high-temperature combustion. Furthermore, the development of variable-reactivity combustion strategies also creates the need to model comprehensively different hydrocarbon families even in single fuel surrogates. From the computational point of view, challenges to achieving practical simulation times arise from the dimensions of the reaction mechanism, that can be of hundreds species even if hydrocarbon families are lumped into representative compounds, and thus modeled with non-elementary, skeletal reaction pathways. In this case, it is also impossible to pursue further mechanism reductions to lower dimensions. CPU times for integrating chemical kinetics in internal combustion engine simulations ultimately scale with the number of cells in the grid, and with the cube number of species in the reaction mechanism. In the present work, two approaches to reduce the demands of engine simulations with detailed chemistry are presented. The first one addresses the demands due to the solution of the chemistry ODE system, and features the adoption of SpeedCHEM, a newly developed chemistry package that solves chemical kinetics using sparse analytical Jacobians. The second one aims to reduce the number of chemistry calculations by binning the CFD cells of the engine grid into a subset of clusters, where chemistry is solved and then mapped back to the original domain. In particular, a high-dimensional representation of the chemical state space is adopted for keeping track of the different fuel components, and a newly developed bounding-box-constrained k-means algorithm is used to subdivide the cells into reactively homogeneous clusters. The approaches have been tested on a number of simulations featuring multi-component diesel fuel surrogates, and different engine grids. The results show that significant CPU time reductions, of about one order of magnitude, can be achieved without loss of accuracy in both engine performance and emissions predictions, prompting for their applicability to more refined or full-sized engine grids.

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