The multiple infrared source GL 437

NASA Technical Reports Server (NTRS)

Wynn-Williams, C. G.; Becklin, E. E.; Beichman, C. A.; Capps, R.; Shakeshaft, J. R.

1981-01-01

Infrared and radio continuum observations of the multiple infrared source GL 437 show that it consists of a compact H II region plus two objects which are probably early B stars undergoing rapid mass loss. The group of sources appears to be a multiple system of young stars that have recently emerged from the near side of a molecular cloud. Emission in the unidentified 3.3 micron feature is associated with, but more extended than, the emission from the compact H II region; it probably arises from hot dust grains at the interface between the H II region and the molecular cloud.

Triggered star-formation in the bright rimmed globule IC1396A

NASA Astrophysics Data System (ADS)

Patel, Nimesh A.; Sicilia-Aguilar, Aurora; Goldsmith, Paul

2015-01-01

IC1396 is a well known HII region and molecular cloud complex surrounding the Trumpler 37 cluster of OB stars in the Cepheus OB2 association. The dense, elephant trunk shaped globules in this region typically show bright rims facing the central exciting O6 star HD~206267. This region, at a distance of 870 pc, is an excellent astrophysical laboratory for studying the feedback effects of massive stars on neighboring molecular clouds. Triggered star formation occurs when dense cores (which would otherwise remain stable) are compressed and made unstable by the sustained energy input from the OB association. Observationally it remains challenging to prove whether the onset of star-formation in such globules is triggered or spontaneous.Using the Submillimeter Array (SMA), we observed IC1396 globule A (Pottasch 1958 nomenclature), targeting four newly discovered protostars from recent Herschel PACS observations. Here we present 230 GHz molecular line (CO, 13CO, C18O, N2D+ and H2CO) and continuum results for the source IC1396A-PACS-1 (Sicilia-Aguilar et al. 2014). This is a Class 0 source very close to the edge of the ionization front and Herschel observations show this to be a most promisingcase of triggered star-formation. The SMA 230 GHz continuum source has a flux density of 280 mJy. We estimate a dust mass of about 0.1 Msun in this source which appears very compact in our 5" beam. CO, 13CO and C18O emission is largely resolved out by the interferometer and will require combined imaging with single-dish observations. (We have a parallel ongoing study being carried out with the IRAM 30m telescope). SMA N2D+ emission peaks on the continuum sourceand is partially resolved. H2CO emission appears to avoid the peak of continuum and N2D+, suggesting depletion. Both the morphology and kinematics in H2CO emission are indicative of internal disturbance, away from the PDR region into the globule.

Quantification of the fluorine containing drug 5-fluorouracil in cancer cells by GaF molecular absorption via high-resolution continuum source molecular absorption spectrometry

NASA Astrophysics Data System (ADS)

Krüger, Magnus; Huang, Mao-Dong; Becker-Roß, Helmut; Florek, Stefan; Ott, Ingo; Gust, Ronald

The development of high-resolution continuum source molecular absorption spectrometry made the quantification of fluorine feasible by measuring the molecular absorption as gallium monofluoride (GaF). Using this new technique, we developed on the example of 5-fluorouracil (5-FU) a graphite furnace method to quantify fluorine in organic molecules. The effect of 5-FU on the generation of the diatomic GaF molecule was investigated. The experimental conditions such as gallium nitrate amount, temperature program, interfering anions (represented as corresponding acids) and calibration for the determination of 5-FU in standard solution and in cellular matrix samples were investigated and optimized. The sample matrix showed no effect on the sensitivity of GaF molecular absorption. A simple calibration curve using an inorganic sodium fluoride solution can conveniently be used for the calibration. The described method is sensitive and the achievable limit of detection is 0.23 ng of 5-FU. In order to establish the concept of "fluorine as a probe in medicinal chemistry" an exemplary application was selected, in which the developed method was successfully demonstrated by performing cellular uptake studies of the 5-FU in human colon carcinoma cells.

A circumstellar molecular gas structure associated with the massive young star Cepheus A-HW 2

NASA Technical Reports Server (NTRS)

Torrelles, Jose M.; Rodriguez, Luis F.; Canto, Jorge; Ho, Paul T. P.

1993-01-01

We report the detection via VLA-D observations of ammonia of a circumstellar high-density molecular gas structure toward the massive young star related to the object Cepheus A-HW 2, a firm candidate for the powering source of the high-velocity molecular outflow in the region. We suggest that the circumstellar molecular gas structure could be related to the circumstellar disk previously suggested from infrared, H2O, and OH maser observations. We consider as a plausible scenario that the double radio continuum source of HW 2 could represent the ionized inner part of the circumstellar disk, in the same way as proposed to explain the double radio source in L1551. The observed motions in the circumstellar molecular gas can be produced by bound motions (e.g., infall or rotation) around a central mass of about 10-20 solar masses (B0.5 V star or earlier).

Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations

NASA Astrophysics Data System (ADS)

Petsev, Nikolai D.; Leal, L. Gary; Shell, M. Scott

2017-12-01

Hybrid molecular-continuum simulation techniques afford a number of advantages for problems in the rapidly burgeoning area of nanoscale engineering and technology, though they are typically quite complex to implement and limited to single-component fluid systems. We describe an approach for modeling multicomponent hydrodynamic problems spanning multiple length scales when using particle-based descriptions for both the finely resolved (e.g., molecular dynamics) and coarse-grained (e.g., continuum) subregions within an overall simulation domain. This technique is based on the multiscale methodology previously developed for mesoscale binary fluids [N. D. Petsev, L. G. Leal, and M. S. Shell, J. Chem. Phys. 144, 084115 (2016)], simulated using a particle-based continuum method known as smoothed dissipative particle dynamics. An important application of this approach is the ability to perform coupled molecular dynamics (MD) and continuum modeling of molecularly miscible binary mixtures. In order to validate this technique, we investigate multicomponent hybrid MD-continuum simulations at equilibrium, as well as non-equilibrium cases featuring concentration gradients.

Mirrored continuum and molecular scale simulations of the ignition of gamma phase RDX

NASA Astrophysics Data System (ADS)

Stewart, D. Scott; Chaudhuri, Santanu; Joshi, Kaushik; Lee, Kibaek

2017-01-01

We describe the ignition of an explosive crystal of gamma-phase RDX due to a thermal hot spot with reactive molecular dynamics (RMD), with first-principles trained, reactive force field based molecular potentials that represents an extremely complex reaction network. The RMD simulation is analyzed by sorting molecular product fragments into high and low molecular weight groups, to represent identifiable components that can be interpreted by a continuum model. A continuum model based on a Gibbs formulation has a single temperature and stress state for the mixture. The continuum simulation that mirrors the atomistic simulation allows us to study the atomistic simulation in the familiar physical chemistry framework and provides an essential, continuum/atomistic link.

Outflow and Infall in Star-forming Region L1221

NASA Astrophysics Data System (ADS)

Lee, Chin-Fei; Ho, Paul T. P.

2005-10-01

We have mapped the 3.3 mm continuum, CO, HCO+, N2H+, and CS emission around a nearby Class I source, IRAS 22266+6845, in the L1221 cometary dark cloud. L1221 is a complicated star-forming region. It hosts three infrared sources: a close binary consisting of an east source and a west source around the IRAS source position and a southeast source ~45" to the southeast (T. Bourke 2004, private communication). The east source is identified as the IRAS source. Continuum emission is seen around the east and southeast sources, probably tracing the dust around them. No continuum emission is seen toward the west source, probably indicating that there is not much dust there. An east-west molecular outflow is seen in CO, HCO+, and CS originated from around the binary. It is bipolar with an east lobe and a west lobe, both appearing as a wide-opening outflow shell originated from around the binary. It is likely powered by the east source, which shows a southeast extension along the outflow axis in the K' image. A ringlike envelope is seen in N2H+ around the binary surrounding the outflow waist. It is tilted with the major axis perpendicular to the outflow axis. The kinematics is well reproduced by a thin-disk model with both infall and rotation, and a column density peak in a ring. The ringlike envelope is not rotationally supported, as the rotation velocity is smaller than the infall velocity.

Interferometric Mapping of Perseus Outflows with MASSES

NASA Astrophysics Data System (ADS)

Stephens, Ian; Dunham, Michael; Myers, Philip C.; MASSES Team

2017-01-01

The MASSES (Mass Assembly of Stellar Systems and their Evolution with the SMA) survey, a Submillimeter Array (SMA) large-scale program, is mapping molecular lines and continuum emission about the 75 known Class 0/I sources in the Perseus Molecular Cloud. In this talk, I present some of the key results of this project, with a focus on the CO(2-1) maps of the molecular outflows. In particular, I investigate how protostars inherit their rotation axes from large-scale magnetic fields and filamentary structure.

Interstellar molecules. [detection from Copernicus satellite UV absorption data

NASA Technical Reports Server (NTRS)

Drake, J. F.

1974-01-01

The Princeton equipment on the Copernicus satellite provides the means to study interstellar molecules between the satellite and stars from 20 to 1000 pc distant. The study is limited to stars relatively unobscured by dust which strongly attenuates the ultraviolet continuum flux used as a source to probe the interstellar medium. Of the 14 molecules searched for only three have been detected including molecular hydrogen, molecular HD, and carbon monoxide.

Transport Phenomena of Water in Molecular Fluidic Channels

PubMed Central

Vo, Truong Quoc; Kim, BoHung

2016-01-01

In molecular-level fluidic transport, where the discrete characteristics of a molecular system are not negligible (in contrast to a continuum description), the response of the molecular water system might still be similar to the continuum description if the time and ensemble averages satisfy the ergodic hypothesis and the scale of the average is enough to recover the classical thermodynamic properties. However, even in such cases, the continuum description breaks down on the material interfaces. In short, molecular-level liquid flows exhibit substantially different physics from classical fluid transport theories because of (i) the interface/surface force field, (ii) thermal/velocity slip, (iii) the discreteness of fluid molecules at the interface and (iv) local viscosity. Therefore, in this study, we present the result of our investigations using molecular dynamics (MD) simulations with continuum-based energy equations and check the validity and limitations of the continuum hypothesis. Our study shows that when the continuum description is subjected to the proper treatment of the interface effects via modified boundary conditions, the so-called continuum-based modified-analytical solutions, they can adequately predict nanoscale fluid transport phenomena. The findings in this work have broad effects in overcoming current limitations in modeling/predicting the fluid behaviors of molecular fluidic devices. PMID:27650138

Molecular continua for polymeric liquids in large-amplitude oscillatory shear flow

NASA Astrophysics Data System (ADS)

Giacomin, A. Jeffrey; Saengow, Chaimongkol

2018-05-01

In this paper, we connect a molecular description of the rheology of a polymeric liquid to a continuum description, and then test this connection for large-amplitude oscillatory shear (LAOS) flow. Specifically, for the continuum description, we use the 6-constant Oldroyd framework, and for the molecular, we use the simplest relevant molecular model, the suspension of rigid dumbbells. By relevant, we mean predicting at least higher harmonics in the shear stress response in LAOS. We call this connection a molecular continuum, and we examine two ways of arriving at this connection. The first goes through the retarded motion expansion, and the second expands each of a set of specific material functions (complex, steady shear, and steady uniaxial extensional viscosities). Both ways involve in comparing the coefficients of expansions and then solve for the six constants of the continuum framework in terms of the two constants of the rigid dumbbell suspension. The purpose of a molecular continuum is that many well-known results for rigid dumbbell suspensions in other flow fields can also be easily obtained, without having to firstly find the orientation distribution function. In this paper, we focus on the recent result for the rigid dumbbell suspension in LAOS. We compare the accuracies of the retarded motion molecular continuum (RMMC) with the material function molecular continuum (MFMC). We find the RMMC to be the most accurate for LAOS.

Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations

DOE PAGES

Petsev, Nikolai Dimitrov; Leal, L. Gary; Shell, M. Scott

2017-12-21

Hybrid molecular-continuum simulation techniques afford a number of advantages for problems in the rapidly burgeoning area of nanoscale engineering and technology, though they are typically quite complex to implement and limited to single-component fluid systems. We describe an approach for modeling multicomponent hydrodynamic problems spanning multiple length scales when using particle-based descriptions for both the finely-resolved (e.g. molecular dynamics) and coarse-grained (e.g. continuum) subregions within an overall simulation domain. This technique is based on the multiscale methodology previously developed for mesoscale binary fluids [N. D. Petsev, L. G. Leal, and M. S. Shell, J. Chem. Phys. 144, 84115 (2016)], simulatedmore » using a particle-based continuum method known as smoothed dissipative particle dynamics (SDPD). An important application of this approach is the ability to perform coupled molecular dynamics (MD) and continuum modeling of molecularly miscible binary mixtures. In order to validate this technique, we investigate multicomponent hybrid MD-continuum simulations at equilibrium, as well as non-equilibrium cases featuring concentration gradients.« less

Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Petsev, Nikolai Dimitrov; Leal, L. Gary; Shell, M. Scott

Hybrid molecular-continuum simulation techniques afford a number of advantages for problems in the rapidly burgeoning area of nanoscale engineering and technology, though they are typically quite complex to implement and limited to single-component fluid systems. We describe an approach for modeling multicomponent hydrodynamic problems spanning multiple length scales when using particle-based descriptions for both the finely-resolved (e.g. molecular dynamics) and coarse-grained (e.g. continuum) subregions within an overall simulation domain. This technique is based on the multiscale methodology previously developed for mesoscale binary fluids [N. D. Petsev, L. G. Leal, and M. S. Shell, J. Chem. Phys. 144, 84115 (2016)], simulatedmore » using a particle-based continuum method known as smoothed dissipative particle dynamics (SDPD). An important application of this approach is the ability to perform coupled molecular dynamics (MD) and continuum modeling of molecularly miscible binary mixtures. In order to validate this technique, we investigate multicomponent hybrid MD-continuum simulations at equilibrium, as well as non-equilibrium cases featuring concentration gradients.« less

Mirrored continuum and molecular scale simulations of the ignition of gamma phase RDX

NASA Astrophysics Data System (ADS)

Stewart, D. Scott; Chaudhuri, Santanu; Joshi, Kaushik; Lee, Kiabek

2015-06-01

We consider the ignition of a high-pressure gamma-phase of an explosive crystal of RDX which forms during overdriven shock initiation. Molecular dynamics (MD), with first-principles based or reactive force field based molecular potentials, provides a description of the chemistry as an extremely complex reaction network. The results of the molecular simulation is analyzed by sorting molecular product fragments into high and low molecular groups, to represent identifiable components that can be interpreted by a continuum model. A continuum model based on a Gibbs formulation, that has a single temperature and stress state for the mixture is used to represent the same RDX material and its chemistry. Each component in the continuum model has a corresponding Gibbs continuum potential, that are in turn inferred from molecular MD informed equation of state libraries such as CHEETAH, or are directly simulated by Monte Carlo MD simulations. Information about transport, kinetic rates and diffusion are derived from the MD simulation and the growth of a reactive hot spot in the RDX is studied with both simulations that mirror the other results to provide an essential, continuum/atomistic link. Supported by N000014-12-1-0555, subaward-36561937 (ONR).

High resolution far-infrared observations of the evolved H II region M16

DOE Office of Scientific and Technical Information (OSTI.GOV)

McBreen, B.; Fazio, G.G.; Jaffe, D.T.

1982-03-01

M16 is an evolved, extremely density bounded H II region, which now consists only of a series of ionization fronts at molecular cloud boundaries. The source of ionization is the OB star cluster (NGC 6611) which is about 5 x 10/sup 6/ years old. We used the CFA/UA 102 cm balloon-borne telescope to map this region and detected three far-infrared (far-IR) sources embedded in an extended ridge of emission. Source I is an unresolved far-IR source embedded in a molecular cloud near a sharp ionization front. An H/sub 2/O maser is associated with this source, but no radio continuum emissionmore » has been observed. The other two far-IR sources (II and III) are associated with ionized gas-molecular cloud interfaces, with the far-IR radiation arising from dust at the boundary heated by the OB cluster. Source II is located at the southern prominent neutral intrusion with its associated bright rims and dark ''elephant trunk'' globules that delineate the current progress of the ionization front into the neutral material, and Source III arises at the interface of the northern molecular cloud fragment.« less

STAR FORMATION AND FEEDBACK: A MOLECULAR OUTFLOW–PRESTELLAR CORE INTERACTION IN L1689N

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lis, D. C.; Pagani, L.; Wootten, H. A.

2016-08-20

We present Herschel ,{sup 11} ALMA Compact Array (ACA), and Caltech Submillimeter Observatory observations of the prestellar core in L1689N, which has been suggested to be interacting with a molecular outflow driven by the nearby solar-type protostar IRAS 16293-2422. This source is characterized by some of the highest deuteration levels observed in the interstellar medium. The change in the NH{sub 2}D line velocity and width across the core provides clear evidence of an interaction with the outflow, traced by the high-velocity water emission. Quiescent, cold gas characterized by narrow line widths is seen in the NE part of the core,more » while broader, more disturbed line profiles are seen in the W/SW part. Strong N{sub 2}D{sup +} and ND{sub 3} emission is detected with ACA extending S/SW from the peak of the single-dish NH{sub 2}D emission. The ACA data also reveal the presence a compact dust continuum source with a mean size of ∼1100 au, a central density of (1–2) × 10{sup 7} cm{sup −3}, and a mass of 0.2–0.4 M {sub ⊙}. The dust emission peak is displaced ∼5″ to the south with respect to the N{sub 2}D{sup +} and ND{sub 3} emission, as well as the single-dish dust continuum peak, suggesting that the northern, quiescent part of the core is characterized by spatially extended continuum emission, which is resolved out by the interferometer. We see no clear evidence of fragmentation in this quiescent part of the core, which could lead to a second generation of star formation, although a weak dust continuum source is detected in this region in the ACA data.« less

Resolving Molecular Clouds in the Nearby Galaxy NGC 300

NASA Astrophysics Data System (ADS)

Faesi, Christopher; Lada, Charles J.; Forbrich, Jan

2015-01-01

We present results from our ongoing Submillimeter Array (SMA) survey in which we resolve Giant Molecular Clouds (GMCs) for the first time in the nearby (D = 1.9 Mpc) spiral galaxy NGC 300. We have conducted CO(2-1) and 1.3 mm dust continuum observations of several massive star-forming regions in NGC 300, following up on the Atacama Pathfinder Experiment (APEX) survey of Faesi et al. (2014). We find that the unresolved CO sources detected with APEX at ~250 pc resolution typically resolve into one dominant GMC in our SMA observations, which have a resolution of ~3.5' (30 pc). The majority of sources are significantly detected in CO, but only one exhibits dust continuum emission. Comparing with archival H-alpha, GALEX far-ultraviolet, and Spitzer 24 micron images, we note physical offsets between the young star clusters, warm dust, and ionized and molecular gas components in these regions. We recover a widely varying fraction -- between 30% and almost 100% -- of the full APEX single dish flux with our interferometric observations. This implies that the fraction of CO-emitting molecular gas that is in a diffuse state (i.e. with characteristic spatial scales > 100 pc) differs greatly amongst star forming regions in NGC 300. We investigate potential trends in the implied diffuse molecular gas fraction with GMC properties and star formation activity. We compute virial masses and analyze the velocity structure of these resolved extragalactic GMCs and compare to results from surveys of the Milky Way and other nearby galaxies.

Determination of Chlorine in Milk via Molecular Absorption of SrCl Using High-Resolution Continuum Source Graphite Furnace Atomic Absorption Spectrometry.

PubMed

Ozbek, Nil; Akman, Suleyman

2016-07-20

Total chlorine in milk was determined via the molecular absorption of diatomic strontium monochloride at 635.862 nm using high-resolution continuum source graphite furnace atomic absorption spectrometry. The effects of coating the graphite furnace, using different modifiers, amount of molecule-forming element, and different calibrants were investigated and optimized. Chlorine concentrations in milk samples were determined in a Zr-coated graphite furnace using 25 μg of Sr as the molecule-forming reagent and applying a pyrolysis temperature of 600 °C and a molecule-forming temperature of 2300 °C. Linearity was maintained up to 500 μg mL(-1) of Cl. The method was tested by analyzing a certified reference wastewater. The results were in the uncertainty limits of the certified value. The limit of detection of the method was 1.76 μg mL(-1). The chlorine concentrations in various cow milk samples taken from the market were found in the range of 588-1472 mg L(-1).

Solid sampling determination of total fluorine in baby food samples by high-resolution continuum source graphite furnace molecular absorption spectrometry.

PubMed

Ozbek, Nil; Akman, Suleyman

2016-11-15

This study describes the applicability of solid sampling technique for the determination of fluorine in various baby foods via molecular absorption of calcium monofluoride generated in a graphite furnace of high-resolution continuum source atomic absorption spectrometry. Fluorine was determined at CaF wavelength, 606.440nm in a graphite tube applying a pyrolysis temperature of 1000°C and a molecule forming temperature of 2200°C. The limit of detection and characteristic mass of the method were 0.20ng and 0.17ng of fluorine, respectively. The fluorine concentrations determined in standard reference sample (bush branches and leaves) were in good agreement with the certified values. By applying the optimized parameters, the concentration of fluorine in various baby foods were determined. The fluorine concentrations were ranged from

STAR FORMATION RELATIONS IN THE MILKY WAY

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vutisalchavakul, Nalin; Evans II, Neal J.; Heyer, Mark, E-mail: nje@astro.as.utexas.edu

2016-11-01

The relations between star formation and properties of molecular clouds (MCs) are studied based on a sample of star-forming regions in the Galactic Plane. Sources were selected by having radio recombination lines to provide identification of associated MCs and dense clumps. Radio continuum emission and mid-infrared emission were used to determine star formation rates (SFRs), while {sup 13}CO and submillimeter dust continuum emission were used to obtain the masses of molecular and dense gas, respectively. We test whether total molecular gas or dense gas provides the best predictor of SFR. We also test two specific theoretical models, one relying onmore » the molecular mass divided by the free-fall time, the other using the free-fall time divided by the crossing time. Neither is supported by the data. The data are also compared to those from nearby star-forming regions and extragalactic data. The star formation “efficiency,” defined as SFR divided by mass, spreads over a large range when the mass refers to molecular gas; the standard deviation of the log of the efficiency decreases by a factor of three when the mass of relatively dense molecular gas is used rather than the mass of all of the molecular gas.« less

WEAK AND COMPACT RADIO EMISSION IN EARLY HIGH-MASS STAR-FORMING REGIONS. I. VLA OBSERVATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rosero, V.; Hofner, P.; Claussen, M.

2016-12-01

We present a high-sensitivity radio continuum survey at 6 and 1.3 cm using the Karl G. Jansky Very Large Array toward a sample of 58 high-mass star-forming regions. Our sample was chosen from dust clumps within infrared dark clouds with and without IR sources (CMC–IRs and CMCs, respectively), and hot molecular cores (HMCs), with no previous, or relatively weak radio continuum detection at the 1 mJy level. Due to the improvement in the continuum sensitivity of the Very Large Array, this survey achieved map rms levels of ∼3–10  μ Jy beam{sup −1} at sub-arcsecond angular resolution. We extracted 70 continuum sourcesmore » associated with 1.2 mm dust clumps. Most sources are weak, compact, and prime candidates for high-mass protostars. Detection rates of radio sources associated with the millimeter dust clumps for CMCs, CMC–IRs, and HMCs are 6%, 53%, and 100%, respectively. This result is consistent with increasing high-mass star formation activity from CMCs to HMCs. The radio sources located within HMCs and CMC–IRs occur close to the dust clump centers, with a median offset from it of 12,000 au and 4000 au, respectively. We calculated 5–25 GHz spectral indices using power-law fits and obtained a median value of 0.5 (i.e., flux increasing with frequency), suggestive of thermal emission from ionized jets. In this paper we describe the sample, observations, and detections. The analysis and discussion will be presented in Paper II.« less

Determination of trace concentrations of chlorine in aqueous solutions by high-resolution continuum source graphite furnace molecular absorption spectrometry

NASA Astrophysics Data System (ADS)

Machyňák, Ľubomír; Čacho, František; Němeček, Martin; Beinrohr, Ernest

2016-11-01

Trace concentrations of total chlorine were determined by means of molecular absorption of indium mono-chloride (InCl) at 267.217 nm using high-resolution continuum source graphite furnace molecular absorption spectrometry. The effects of chemical modifiers and the amount of In on the sensitivity and accuracy were investigated. The optimum pyrolysis and vaporization temperatures were 600 °C and 1400 °C, respectively. The limit of detection and characteristic mass were found to be 0.10 ng and 0.21 ng, respectively. Potential non-spectral and spectral interferences were tested for various metals and non-metals at concentrations up to 50 mg L- 1 and for phosphoric, sulphuric and nitric acids. No spectral interferences were observed. Significant non-spectral interferences were observed with F, Br, and I at concentrations higher than 1 mg L- 1, 5 mg L- 1 and 25 mg L- 1, respectively, which is probably caused by formation of competitive indium halogen molecules. Higher concentrations of mineral acids depressed the signal owing to the formation of volatile HCl. The calibration curve was linear in the range between 0.3 and 10 ng with a correlation coefficient of R = 0.993. The elaborated method was used for the chlorine determination in various waters and a drug sample.

Determination of sulfur in human hair using high resolution continuum source graphite furnace molecular absorption spectrometry and its correlation with total protein and albumin

NASA Astrophysics Data System (ADS)

Ozbek, Nil; Baysal, Asli

2017-04-01

Human hair is a valuable contributor for biological monitoring. It is an information storage point to assess the effects of environmental, nutritional or occupational sources on the body. Human proteins, amino acids or other compounds are among the key components to find the sources of different effects or disorders in the human body. Sulfur is a significant one of these compounds, and it has great affinity to some metals and compounds. This property of the sulfur affects the human health positively or negatively. In this manuscript, sulfur was determined in hair samples of autistic and age-match control group children via molecular absorption of CS using a high-resolution continuum source graphite furnace atomic absorption spectrometer. For this purpose, hair samples were appropriately washed and dried at 75 °C. Then samples were dissolved in microwave digestion using HNO3 for sulfur determination. Extraction was performed with HCl hydrolysation by incubation for 24 h at 110 °C for total protein and albumin determination. The validity of the method for the sulfur determination was tested using hair standard reference materials. The results were in the uncertainty limits of the certified values at 95% confidence level. Finally correlation of sulfur levels of autistic children's hair with their total protein and albumin levels were done.

Three millimeter molecular line observations in Sagittarius B2. 1: Full synthesis mapping study of HNO, CCS, and HC(13)CCN

NASA Technical Reports Server (NTRS)

Kuan, Yi-Jehng; Snyder, Lewis E.

1994-01-01

We present the first full synthesis maps of the small molecules HNO, CCS, and HC(13)CCN in Sgr B2. We have observed the 3.8 mm continuum, the HNO J(sub K(sub -1)K(sub 1)) = 1(sub O1)-0(sub OO), the CCS J(sub N) = 7(sub 6)-6(sub 5), and the HC(13)CCN J = 9-8 transitions in the core of the Sgr B2 molecular cloud, using the Berkeley Illinois Maryland Association (BIMA) millimeter array and the NRAO 12 m telescope. We have found that HNO exists in five major gas clumps in the Sgr B2 region, which we have labeled HNO(N), HNO(NW), HNO(E), HNO(M), and HNO(S). Of particular interest is HNO(M), a major molecular gas concentration approximately 15 sec west of Sgr B2(M) in a region of young star formation. HNO is found to be closely associated with the ionized gas and might be depleted around bright H II complexes. In general, the peak intensity of the HNO emission is found to be offset from the peak of the continuum emission. We found evidence for some chemical differentiation among the three species, HNO, CCS, and HC(13)CCN, but the abundance ratios are in fair agreement with theoretical models. Two unidentified lines, U81420 and U81518, were observed, and a previously unknown compact dust source was detected. Our HNO data indicate the presence of a rotating approximately (2.2-4.4) x 10(exp 3)solar mass gas envelope surrounding Sgr B2(N), a possible bipolar gas outflow in HNO(M), and possibly a large (approximately 4.2 x 10(exp 4)solar mass) extended rotating disk associated with HNO(S). In addition, the CCS and HC(13)CCN data approximately outline the extended component of Sgr B2 and clearly show that the southern continuum source Sgr B2(S) is actually a major molecular source as well. Consequently, the kinematics of the Sgr B2 molecular cloud is quite complex, but in moving from the northwest to south, the LSR velocity generally changes from 79 to 46 km/s.

Molecular gas associated with IRAS 10361-5830

NASA Astrophysics Data System (ADS)

Vazzano, M. M.; Cappa, C. E.; Vasquez, J.; Rubio, M.; Romero, G. A.

2014-10-01

Aims: We analyze the distribution of the molecular gas and dust in the molecular clump linked to IRAS 10361-5830, located in the environs of the bubble-shaped Hii region Gum 31 in the Carina region, with the aim of determining the main parameters of the associated material and of investigating the evolutionary state of the young stellar objects identified there. Methods: Using the APEX telescope, we mapped the molecular emission in the J = 3-2 transition of three CO isotopologues, 12CO, 13CO and C18O, over a 1.´5 × 1.´5 region around the IRAS position. We also observed the high-density tracers CS and HCO+ toward the source. The cold- dust distribution was analyzed using submillimeter continuum data at 870 μm obtained with the APEX telescope. Complementary IR and radio data at different wavelengths were used to complete the study of the interstellar medium. Results: The molecular gas distribution reveals a cavity and a shell-like structure of ~0.32 pc in radius centered at the position of the IRAS source, with some young stellar objects projected onto the cavity. The total molecular mass in the shell and the mean H2volume density are ~40 M⊙ and ~(1-2) × 103 cm-3. The cold-dust counterpart of the molecular shell has been detected in the far-IR at 870 μm and in Herschel data at 350 μm. Weak extended emission at 24 μm from warm dust is projected onto the cavity, as well as weak radio continuum emission. Conclusions: A comparison of the distribution of cold and warm dust, and molecular and ionized gas allows us to conclude that a compact Hii region has developed in the molecular clump, indicating that this is an area of recent massive star formation. Probable exciting sources capable of creating the compact Hii region are investigated. The 2MASS source 10380461-5846233 (MSX G286.3773-00.2563) seems to be responsible for the formation of the Hii region. FITS files with datacubes corresponding to 12CO, 13CO, C180 maps are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/570/A109

CaI and SrI molecules for iodine determination by high-resolution continuum source graphite furnace molecular absorption spectrometry: Greener molecules for practical application.

PubMed

Zanatta, Melina Borges Teixeira; Nakadi, Flávio Venâncio; da Veiga, Márcia Andreia Mesquita Silva

2018-03-01

A new method to determine iodine in drug samples by high-resolution continuum source graphite furnace molecular absorption spectrometry (HR-CS GF MAS) has been developed. The method measures the molecular absorption of a diatomic molecule, CaI or SrI (less toxic molecule-forming reagents), at 638.904 or 677.692nm, respectively, and uses a mixture containing 5μg of Pd and 0.5μg of Mg as chemical modifier. The method employs pyrolysis temperatures of 1000 and 800°C and vaporization temperatures of 2300 and 2400°C for CaI and SrI, respectively. The optimized amounts of Ca and Sr as molecule-forming reagents are 100 and 150µg, respectively. On the basis of interference studies, even small chlorine concentrations reduce CaI and SrI absorbance significantly. The developed method was used to analyze different commercial drug samples, namely thyroid hormone pills with three different iodine amounts (15.88, 31.77, and 47.66µg) and one liquid drug with 1% m v -1 active iodine in their compositions. The results agreed with the values informed by the manufacturers (95% confidence level) regardless of whether CaI or SrI was determined. Therefore, the developed method is useful for iodine determination on the basis of CaI or SrI molecular absorption. Copyright © 2017 Elsevier B.V. All rights reserved.

Infrared and Radio Observations of a Small Group of Protostellar Objects in the Molecular Core, L1251-C

NASA Astrophysics Data System (ADS)

Kim, Jungha; Lee, Jeong-Eun; Choi, Minho; Bourke, Tyler L.; Evans, Neal J., II; Di Francesco, James; Cieza, Lucas A.; Dunham, Michael M.; Kang, Miju

2015-05-01

We present a multi-wavelength observational study of a low-mass star-forming region, L1251-C, with observational results at wavelengths from the near-infrared to the millimeter. Spitzer Space Telescope observations confirmed that IRAS 22343+7501 is a small group of protostellar objects. The extended emission in the east-west direction with its intensity peak at the center of L1251A has been detected at 350 and 850 μm with the Caltech Submillimeter Observatory and James Clerk Maxwell telescopes, tracing dense envelope material around L1251A. The single-dish data from the Korean VLBI Network and TRAO telescopes show inconsistencies between the intensity peaks of several molecular emission lines and that of the continuum emission, suggesting complex distributions of molecular abundances around L1251A. The Submillimeter Array interferometer data, however, show intensity peaks of CO 2-1 and 13CO 2-1 located at the position of IRS 1, which is both the brightest source in the Infrared Array Camera image and the weakest source in the 1.3 mm dust-continuum map. IRS 1 is the strongest candidate for the driving source of the newly detected compact CO 2-1 outflow. Over the entire region (14‧ × 14‧) of L125l-C, 3 Class I and 16 Class II sources have been detected, including three young stellar objects (YSOs) in L1251A. A comparison between the average projected distance among the 19 YSOs in L1251-C and that among the 3 YSOs in L1251A suggests that L1251-C is an example of low-mass cluster formation where protostellar objects form in a small group.

Very Large Array OH Zeeman Observations of the Star-forming Region S88B

NASA Astrophysics Data System (ADS)

Sarma, A. P.; Brogan, C. L.; Bourke, T. L.; Eftimova, M.; Troland, T. H.

2013-04-01

We present observations of the Zeeman effect in OH thermal absorption main lines at 1665 and 1667 MHz taken with the Very Large Array toward the star-forming region S88B. The OH absorption profiles toward this source are complicated, and contain several blended components toward a number of positions. Almost all of the OH absorbing gas is located in the eastern parts of S88B, toward the compact continuum source S88B-2 and the eastern parts of the extended continuum source S88B-1. The ratio of 1665/1667 MHz OH line intensities indicates the gas is likely highly clumped, in agreement with other molecular emission line observations in the literature. S88-B appears to present a similar geometry to the well-known star-forming region M17, in that there is an edge-on eastward progression from ionized to molecular gas. The detected magnetic fields appear to mirror this eastward transition; we detected line-of-sight magnetic fields ranging from 90 to 400 μG, with the lowest values of the field to the southwest of the S88B-1 continuum peak, and the highest values to its northeast. We used the detected fields to assess the importance of the magnetic field in S88B by a number of methods; we calculated the ratio of thermal to magnetic pressures, we calculated the critical field necessary to completely support the cloud against self-gravity and compared it to the observed field, and we calculated the ratio of mass to magnetic flux in terms of the critical value of this parameter. All these methods indicated that the magnetic field in S88B is dynamically significant, and should provide an important source of support against gravity. Moreover, the magnetic energy density is in approximate equipartition with the turbulent energy density, again pointing to the importance of the magnetic field in this region.

ALMA observations of molecular absorption in four directions toward the Galactic bulge

NASA Astrophysics Data System (ADS)

Liszt, H.; Gerin, M.

2018-02-01

Context. Alma Cycle 3 observations serendipitously showed strong absorption from diffuse molecular gas in the Galactic bulge at -200 km s-1 < v < -140 km s-1 toward the compact extragalactic continuum source J1744-3116 at (l, b) = -2.13∘, - 1.00∘. Aims: We aimed to test whether molecular gas in the bulge could also be detected toward the three other, sufficiently strong mm-wave continuum sources seen toward the bulge at |b| < 3∘. Methods: We took absorption profiles of HCO+ (1-0), HCN(1-0), C2H(1-0), CS(2-1) and H13CO+(1-0) in ALMA Cycle 4 toward J1713-3418, J1717-3341, J1733-3722 and J1744-3116. Results: Strong molecular absorption from disk gas at |ν| ≲ 30 km s-1 was detected in all directions, and absorption from the 3 kpc arm was newly detected toward J1717 and J1744. However, only the sightline toward J1744 is dominated by molecular gas overall and no other sightlines showed molecular absorption from gas deep inside the bulge. No molecular absorption was detected toward J1717 where H I emission from the bulge was previously known. As observed in HCO+, HCN, C2H and CS, the bulge gas toward J1744 at v < -135 km s-1 has chemistry and kinematics like that seen near the Sun and in the Milky Way disk generally. We measured isotopologic ratios N(HCO+)/N(H13CO+) > 51(3σ) for the bulge gas toward J1744 and 58 ± 9 and 64 ± 4 for the disk gas toward J1717 and J1744, respectively, all well above the value of 20-25 typical of the central molecular zone. Conclusions: The kinematics and chemistry of the bulge gas observed toward J1744 more nearly resemble that of gas in the Milky Way disk than in the central molecular zone.

The velocity characteristics of dusty filaments in the JCMT GBS clouds

NASA Astrophysics Data System (ADS)

Buckle, J. V.; Salji, C.; Richer, J. S.

2013-07-01

Large scale, high resolution spectral and continuum imaging maps have revealed, to an unprecedented extent, the characteristics of filamentary structure in star-forming molecular clouds, and their close association with star-forming cores. The filaments are associated with the formation of dense molecular cores where star formation occurs, and recent models highlight the important relationship between filaments and star-forming clusters. Velocity-coherent filaments have been proposed as the parent structures of star forming cores in Taurus. In Serpens, accretion flows along filaments have been proposed as the continuous source of mass for the star forming cluster. An evolutionary scenario for filaments based on velocity dispersion and column density measurements has recently been proposed, which we test with large scale molecular line and dust continuum maps. The JCMT Gould Belt Survey with SCUBA-2 and HARP provides dust continuum observations at 850 and 450 micron, and 12CO/13CO/C18O J=3-2 spectral line mapping of several nearby molecular clouds, covering large angular scales at high resolution. Velocities and linewidths of optically thin species, such as C18O which traces the warm, dense gas associated with star formation, are critical for an estimate of the virial stability of filamentary structures. The data and analyses that we present provide robust statistics over a large range of starless and protostellar evolutionary states. We present the velocity characteristics of dusty filaments in Orion, probing the physics at the boundary of filamentary structure and star formation. Using C18O, we investigate the internal structure of filaments, based on fragmentation and velocity coherence in the molecular line data. Through velocity dispersion measurements, we determine whether the filamentary structures are bound, and compare results between clouds of different star formation characteristics.

The infrared spectrum of M8 E - Evidence for circumstellar CO

NASA Technical Reports Server (NTRS)

Larson, H. P.; Fink, U.; Hofmann, R.

1986-01-01

High-resolution spectroscopic observations of the compact infrared source M8 E are reported in the region from 3 to 5 microns. Very prominent CO absorption lines are observed in the v = 1-0 band at 4.7 microns. The velocity width and rotational temperature suggest that this CO absorption occurs in a highly excited region. The high background continuum flux level and the prominent appearance of the CO features suggest that the CO line-forming region must be in front of the dust emission region. A blister model for M8 E, which places most of the dust continuum emission behind the source, satisfies this requirement. According to this picture, the observed circumstellar CO spectrum shows a high rotational temperature and a large velocity dispersion because of the combined effects of the strong stellar wind and possible shock heating near the dust zone as the wind encounters the ambient molecular cloud.

Direct determination of total sulfur in wine using a continuum-source atomic-absorption spectrometer and an air-acetylene flame.

PubMed

Huang, Mao Dong; Becker-Ross, Helmut; Florek, Stefan; Heitmann, Uwe; Okruss, Michael

2005-08-01

Determination of sulfur in wine is an important analytical task, particularly with regard to food safety legislation, wine trade, and oenology. Hitherto existing methods for sulfur determination all have specific drawbacks, for example high cost and time consumption, poor precision or selectivity, or matrix effects. In this paper a new method, with low running costs, is introduced for direct, reliable, rapid, and accurate determination of the total sulfur content of wine samples. The method is based on measurement of the molecular absorption of carbon monosulfide (CS) in an ordinary air-acetylene flame by using a high-resolution continuum-source atomic-absorption spectrometer including a novel high-intensity short-arc xenon lamp. First results for total sulfur concentrations in different wine samples were compared with data from comparative ICP-MS measurements. Very good agreement within a few percent was obtained.

Millimeter and Submillimeter Survey of the R Coronae Australis Region

NASA Astrophysics Data System (ADS)

Groppi, Christopher E.; Kulesa, Craig; Walker, Christopher; Martin, Christopher L.

2004-09-01

Using a combination of data from the Antarctic Submillimeter Telescope and Remote Observatory (AST/RO), the Arizona Radio Observatory Kitt Peak 12 m telescope, and the Arizona Radio Observatory 10 m Heinrich Hertz Telescope, we have studied the most active part of the R CrA molecular cloud in multiple transitions of carbon monoxide, HCO+, and 870 μm continuum emission. Since R CrA is nearby (130 pc), we are able to obtain physical spatial resolution as high as 0.01 pc over an area of 0.16 pc2, with velocity resolution finer than 1 km s-1. Mass estimates of the protostar driving the millimeter-wave emission derived from HCO+, dust continuum emission, and kinematic techniques point to a young, deeply embedded protostar of ~0.5-0.75 Msolar, with a gaseous envelope of similar mass. A molecular outflow is driven by this source that also contains at least 0.8 Msolar of molecular gas with ~0.5 Lsolar of mechanical luminosity. HCO+ lines show the kinematic signature of infall motions, as well as bulk rotation. The source is most likely a Class 0 protostellar object not yet visible at near-IR wavelengths. With the combination of spatial and spectral resolution in our data set, we are able to disentangle the effects of infall, rotation, and outflow toward this young object.

VLA Zeeman Observations of the NGC 6334 Complex

NASA Astrophysics Data System (ADS)

Mayo, E. A.; Sarma, A. P.; Troland, T. H.

2004-05-01

We present OH 1665 and 1667 MHz observations of the NGC 6334 complex taken with the Very Large Array in the BnA configuration. We have combined our data with the lower resolution CnB data of Sarma et al (1999), in order to perform a detailed study of Source A, a compact continuum source in the SW region of the complex. Our observations reveal magnetic fields with peak values of the order of 700μ G toward Source A. Virial estimates presented indicate the significance of the magnetic field in the support of the molecular cloud against gravitational collapse.

RADIO IMAGING OF THE NGC 2024 FIR 5/6 REGION: A HYPERCOMPACT H II REGION CANDIDATE IN ORION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Minho; Kang, Miju; Lee, Jeong-Eun, E-mail: minho@kasi.re.kr

The NGC 2024 FIR 5/6 region was observed in the 6.9 mm continuum with an angular resolution of about 1.5 arcsec. The 6.9 mm continuum map shows four compact sources, FIR 5w, 5e, 6c, and 6n, as well as an extended structure of the ionization front associated with the optical nebulosity. FIR 6c has a source size of about 0.4 arcsec or 150 AU. The spectral energy distribution (SED) of FIR 6c is peculiar: rising steeply around 6.9 mm and flat around 1 mm. The possibility of a hypercompact H II region is explored. If the millimeter flux of FIRmore » 6c comes from hot ionized gas heated by a single object at the center, the central object may be a B1 star of about 5800 solar luminosities and about 13 solar masses. The 6.9 mm continuum of FIR 6n may be a mixture of free-free emission and dust continuum emission. Archival data show that both FIR 6n and 6c exhibit water maser activity, suggesting the existence of shocked gas around them. The 6.9 mm continuum emission from FIR 5w has a size of about 1.8 arcsec or 760 AU. The SEDs suggest that the 6.9 mm emission of FIR 5w and 5e comes from dust, and the masses of the dense molecular gas are about 0.6 and 0.5 solar masses, respectively.« less

Nanoindentation of virus capsids in a molecular model

NASA Astrophysics Data System (ADS)

Cieplak, Marek; Robbins, Mark O.

2010-01-01

A molecular-level model is used to study the mechanical response of empty cowpea chlorotic mottle virus (CCMV) and cowpea mosaic virus (CPMV) capsids. The model is based on the native structure of the proteins that constitute the capsids and is described in terms of the Cα atoms. Nanoindentation by a large tip is modeled as compression between parallel plates. Plots of the compressive force versus plate separation for CCMV are qualitatively consistent with continuum models and experiments, showing an elastic region followed by an irreversible drop in force. The mechanical response of CPMV has not been studied, but the molecular model predicts an order of magnitude higher stiffness and a much shorter elastic region than for CCMV. These large changes result from small structural changes that increase the number of bonds by only 30% and would be difficult to capture in continuum models. Direct comparison of local deformations in continuum and molecular models of CCMV shows that the molecular model undergoes a gradual symmetry breaking rotation and accommodates more strain near the walls than the continuum model. The irreversible drop in force at small separations is associated with rupturing nearly all of the bonds between capsid proteins in the molecular model, while a buckling transition is observed in continuum models.

THE BOLOCAM GALACTIC PLANE SURVEY. VIII. A MID-INFRARED KINEMATIC DISTANCE DISCRIMINATION METHOD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ellsworth-Bowers, Timothy P.; Glenn, Jason; Battersby, Cara

2013-06-10

We present a new distance estimation method for dust-continuum-identified molecular cloud clumps. Recent (sub-)millimeter Galactic plane surveys have cataloged tens of thousands of these objects, plausible precursors to stellar clusters, but detailed study of their physical properties requires robust distance determinations. We derive Bayesian distance probability density functions (DPDFs) for 770 objects from the Bolocam Galactic Plane Survey in the Galactic longitude range 7. Degree-Sign 5 {<=} l {<=} 65 Degree-Sign . The DPDF formalism is based on kinematic distances, and uses any number of external data sets to place prior distance probabilities to resolve the kinematic distance ambiguity (KDA)more » for objects in the inner Galaxy. We present here priors related to the mid-infrared absorption of dust in dense molecular regions and the distribution of molecular gas in the Galactic disk. By assuming a numerical model of Galactic mid-infrared emission and simple radiative transfer, we match the morphology of (sub-)millimeter thermal dust emission with mid-infrared absorption to compute a prior DPDF for distance discrimination. Selecting objects first from (sub-)millimeter source catalogs avoids a bias towards the darkest infrared dark clouds (IRDCs) and extends the range of heliocentric distance probed by mid-infrared extinction and includes lower-contrast sources. We derive well-constrained KDA resolutions for 618 molecular cloud clumps, with approximately 15% placed at or beyond the tangent distance. Objects with mid-infrared contrast sufficient to be cataloged as IRDCs are generally placed at the near kinematic distance. Distance comparisons with Galactic Ring Survey KDA resolutions yield a 92% agreement. A face-on view of the Milky Way using resolved distances reveals sections of the Sagittarius and Scutum-Centaurus Arms. This KDA-resolution method for large catalogs of sources through the combination of (sub-)millimeter and mid-infrared observations of molecular cloud clumps is generally applicable to other dust-continuum Galactic plane surveys.« less

Mirrored continuum and molecular scale simulations of the ignition of high-pressure phases of RDX

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Kibaek; Stewart, D. Scott, E-mail: santc@illinois.edu, E-mail: dss@illinois.edu; Joshi, Kaushik

2016-05-14

We present a mirrored atomistic and continuum framework that is used to describe the ignition of energetic materials, and a high-pressure phase of RDX in particular. The continuum formulation uses meaningful averages of thermodynamic properties obtained from the atomistic simulation and a simplification of enormously complex reaction kinetics. In particular, components are identified based on molecular weight bin averages and our methodology assumes that both the averaged atomistic and continuum simulations are represented on the same time and length scales. The atomistic simulations of thermally initiated ignition of RDX are performed using reactive molecular dynamics (RMD). The continuum model ismore » based on multi-component thermodynamics and uses a kinetics scheme that describes observed chemical changes of the averaged atomistic simulations. Thus the mirrored continuum simulations mimic the rapid change in pressure, temperature, and average molecular weight of species in the reactive mixture. This mirroring enables a new technique to simplify the chemistry obtained from reactive MD simulations while retaining the observed features and spatial and temporal scales from both the RMD and continuum model. The primary benefit of this approach is a potentially powerful, but familiar way to interpret the atomistic simulations and understand the chemical events and reaction rates. The approach is quite general and thus can provide a way to model chemistry based on atomistic simulations and extend the reach of those simulations.« less

Warm gas towards young stellar objects in Corona Australis. Herschel/PACS observations from the DIGIT key programme

NASA Astrophysics Data System (ADS)

Lindberg, Johan E.; Jørgensen, Jes K.; Green, Joel D.; Herczeg, Gregory J.; Dionatos, Odysseas; Evans, Neal J.; Karska, Agata; Wampfler, Susanne F.

2014-05-01

Context. The effects of external irradiation on the chemistry and physics in the protostellar envelope around low-mass young stellar objects are poorly understood. The Corona Australis star-forming region contains the R CrA dark cloud, comprising several low-mass protostellar cores irradiated by an intermediate-mass young star. Aims: We study the effects of the irradiation coming from the young luminous Herbig Be star R CrA on the warm gas and dust in a group of low-mass young stellar objects. Methods: Herschel/PACS far-infrared datacubes of two low-mass star-forming regions in the R CrA dark cloud are presented. The distributions of CO, OH, H2O, [C ii], [O i], and continuum emission are investigated. We have developed a deconvolution algorithm which we use to deconvolve the maps, separating the point-source emission from the extended emission. We also construct rotational diagrams of the molecular species. Results: By deconvolution of the Herschel data, we find large-scale (several thousand AU) dust continuum and spectral line emission not associated with the point sources. Similar rotational temperatures are found for the warm CO (282 ± 4 K), hot CO (890 ± 84 K), OH (79 ± 4 K), and H2O (197 ± 7 K) emission in the point sources and the extended emission. The rotational temperatures are also similar to those found in other more isolated cores. The extended dust continuum emission is found in two ridges similar in extent and temperature to molecular millimetre emission, indicative of external heating from the Herbig Be star R CrA. Conclusions: Our results show that nearby luminous stars do not increase the molecular excitation temperatures of the warm gas around young stellar objects (YSOs). However, the emission from photodissociation products of H2O, such as OH and O, is enhanced in the warm gas associated with these protostars and their surroundings compared to similar objects not subjected to external irradiation. Table 9 and appendices are available in electronic form at http://www.aanda.org

Search for massive protostellar candidates in the southern hemisphere. I. Association with dense gas

NASA Astrophysics Data System (ADS)

Fontani, F.; Beltrán, M. T.; Brand, J.; Cesaroni, R.; Testi, L.; Molinari, S.; Walmsley, C. M.

2005-03-01

We have observed two rotational transitions of both CS and C17O, and the 1.2 mm continuum emission towards a sample of 130 high-mass protostellar candidates with δ < -30°. This work represents the first step of the extension to the southern hemisphere of a project started more than a decade ago aimed at the identification of massive protostellar candidates. Following the same approach adopted for sources with δ ≥ -30°, we have selected from the IRAS Point Source Catalogue 429 sources which potentially are compact molecular clouds on the basis of their IR colours. The sample has then been divided into two groups according to the colour indices [25 12] and [60 12]: the 298 sources with [25 12] ≥ 0.57 and [60 12] ≥ 1.30 have been called High sources, the remaining 131 have been called Low sources. In this paper, we check the association with dense gas and dust in 130 Low sources. We have obtained a detection rate of ~85% in CS, demonstrating a tight association of the sources with dense molecular clumps. Among the sources detected in CS, ~76% have also been detected in C17O and ~93% in the 1.2 mm continuum. Millimeter-continuum maps show the presence of clumps with diameters in the range 0.2-2 pc and masses from a few M⊙ to 105 M⊙; H2 volume densities computed from CS line ratios lie between ~104.5 and 105.5 cm-3. The bolometric luminosities of the sources, derived from IRAS data, are in the range 103-106 L⊙, consistent with embedded high-mass objects. Based on our results and those found in the literature for other samples of high-mass young stellar objects, we conclude that our sources are massive objects in a very early evolutionary stage, probably prior to the formation of an Hii region. We propose a scenario in which High and Low sources are both made of a massive clump hosting a high-mass protostellar candidate and a nearby stellar cluster. The difference might be due to the fact that the 12 μm IRAS flux, the best discriminant between the two groups, is dominated by the emission from the cluster in Lows and from the massive protostellar object in Highs. Based on results collected at the European Southern Observatory (ESO), La Silla, Chile. Tables [see full text]-[see full text] are only available in electronic form at http://www.edpsciences.org

AzTEC 1.1 mm OBSERVATIONS OF THE MBM12 MOLECULAR CLOUD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, M. J.; Kim, S.; Youn, S.

2012-02-10

We present 1.1 mm observations of the dust continuum emission from the MBM12 high-latitude molecular cloud observed with the Astronomical Thermal Emission Camera (AzTEC) mounted on the James Clerk Maxwell Telescope on Mauna Kea, Hawaii. We surveyed 6.34 deg{sup 2} centered on MBM12, making this the largest area that has ever been surveyed in this region with submillimeter and millimeter telescopes. Eight secure individual sources were detected with a signal-to-noise ratio of over 4.4. These eight AzTEC sources can be considered to be real astronomical objects compared to the other candidates based on calculations of the false detection rate. Themore » distribution of the detected 1.1 mm sources or compact 1.1 mm peaks is spatially anti-correlated with that of the 100 {mu}m emission and the {sup 12}CO emission. We detected the 1.1 mm dust continuum emitting sources associated with two classical T Tauri stars, LkH{alpha}262 and LkH{alpha}264. Observations of spectral energy distributions (SEDs) indicate that LkH{alpha}262 is likely to be Class II (pre-main-sequence star), but there are also indications that it could be a late Class I (protostar). A flared disk and a bipolar cavity in the models of Class I sources lead to more complicated SEDs. From the present AzTEC observations of the MBM12 region, it appears that other sources detected with AzTEC are likely to be extragalactic and located behind MBM12. Some of these have radio counterparts and their star formation rates are derived from a fit of the SEDs to the photometric evolution of galaxies in which the effects of a dusty interstellar medium have been included.« less

Smoothed-particle hydrodynamics and nonequilibrium molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoover, W. G.; Hoover, C. G.

1993-08-01

Gingold, Lucy, and Monaghan invented a grid-free version of continuum mechanics ``smoothed-particle hydrodynamics,`` in 1977. It is a likely contributor to ``hybrid`` simulations combining atomistic and continuum simulations. We describe applications of this particle-based continuum technique from the closely-related standpoint of nonequilibrium molecular dynamics. We compare chaotic Lyapunov spectra for atomistic solids and fluids with those which characterize a two-dimensional smoothed-particle fluid system.

ALMA Spectroscopic Survey in the Hubble Ultra Deep Field: Survey Description

NASA Astrophysics Data System (ADS)

Walter, Fabian; Decarli, Roberto; Aravena, Manuel; Carilli, Chris; Bouwens, Rychard; da Cunha, Elisabete; Daddi, Emanuele; Ivison, R. J.; Riechers, Dominik; Smail, Ian; Swinbank, Mark; Weiss, Axel; Anguita, Timo; Assef, Roberto; Bacon, Roland; Bauer, Franz; Bell, Eric F.; Bertoldi, Frank; Chapman, Scott; Colina, Luis; Cortes, Paulo C.; Cox, Pierre; Dickinson, Mark; Elbaz, David; Gónzalez-López, Jorge; Ibar, Edo; Inami, Hanae; Infante, Leopoldo; Hodge, Jacqueline; Karim, Alex; Le Fevre, Olivier; Magnelli, Benjamin; Neri, Roberto; Oesch, Pascal; Ota, Kazuaki; Popping, Gergö; Rix, Hans-Walter; Sargent, Mark; Sheth, Kartik; van der Wel, Arjen; van der Werf, Paul; Wagg, Jeff

2016-12-01

We present the rationale for and the observational description of ASPECS: the ALMA SPECtroscopic Survey in the Hubble Ultra-Deep Field (UDF), the cosmological deep field that has the deepest multi-wavelength data available. Our overarching goal is to obtain an unbiased census of molecular gas and dust continuum emission in high-redshift (z > 0.5) galaxies. The ˜1‧ region covered within the UDF was chosen to overlap with the deepest available imaging from the Hubble Space Telescope. Our ALMA observations consist of full frequency scans in band 3 (84-115 GHz) and band 6 (212-272 GHz) at approximately uniform line sensitivity ({L}{CO}\\prime ˜ 2 × 109 K km s-1 pc2), and continuum noise levels of 3.8 μJy beam-1 and 12.7 μJy beam-1, respectively. The molecular surveys cover the different rotational transitions of the CO molecule, leading to essentially full redshift coverage. The [C II] emission line is also covered at redshifts 6.0\\lt z\\lt 8.0. We present a customized algorithm to identify line candidates in the molecular line scans and quantify our ability to recover artificial sources from our data. Based on whether multiple CO lines are detected, and whether optical spectroscopic redshifts as well as optical counterparts exist, we constrain the most likely line identification. We report 10 (11) CO line candidates in the 3 mm (1 mm) band, and our statistical analysis shows that <4 of these (in each band) are likely spurious. Less than one-third of the total CO flux in the low-J CO line candidates are from sources that are not associated with an optical/NIR counterpart. We also present continuum maps of both the band 3 and band 6 observations. The data presented here form the basis of a number of dedicated studies that are presented in subsequent papers.

Mean absorption coefficients of He/Ar/N2/(C1-x-y , Ni x , Co y ) thermal plasmas for CNT synthesis

NASA Astrophysics Data System (ADS)

Salem, D.; Hannachi, R.; Cressault, Y.; Teulet, Ph; Béji, L.

2017-01-01

In this paper, we present the mean absorption coefficients (MACs) calculated for plasma mixtures of argon-helium-nitrogen-carbon-nickel-cobalt at 60 kPa and in a temperature range from 1 kK to 20 kK. These coefficients have been computed under the assumption of a local thermodynamic equilibrium (LTE), isothermal plasma, including atomic and molecular continuum, molecular bands and lines radiation splitted into nine spectral intervals. The results show that the continuum absorption coefficients strongly depend on photodissociation and photoionization processes of the molecular species N2, CN and C2, with a significant effect on photodetachment processes of C- in a frequency interval lower than 1  ×  1015 Hz and for low temperature (<6 kK). While at high temperature, the main contribution in continuum absorption coefficient comes from radiative recombination processes except in the infrared region (<0.5  ×  1015 Hz) where the inverse bremsstrahlung represents the most important component in continuum processes for all temperature values. On the other hand, the calculation of MAC shows that the role of molecular continuum, molecular bands and line absorption of the neutral catalysis species Ni/Co are only important in a small range of temperature and in a few spectral bands located in visible and infrared regions, while at high temperature and in UV and visible regions, the foremost contributions to MAC come from atomic continuum and line absorption.

Moving Contact Lines: Linking Molecular Dynamics and Continuum-Scale Modeling.

PubMed

Smith, Edward R; Theodorakis, Panagiotis E; Craster, Richard V; Matar, Omar K

2018-05-17

Despite decades of research, the modeling of moving contact lines has remained a formidable challenge in fluid dynamics whose resolution will impact numerous industrial, biological, and daily life applications. On the one hand, molecular dynamics (MD) simulation has the ability to provide unique insight into the microscopic details that determine the dynamic behavior of the contact line, which is not possible with either continuum-scale simulations or experiments. On the other hand, continuum-based models provide a link to the macroscopic description of the system. In this Feature Article, we explore the complex range of physical factors, including the presence of surfactants, which governs the contact line motion through MD simulations. We also discuss links between continuum- and molecular-scale modeling and highlight the opportunities for future developments in this area.

Determination of bromide in aqueous solutions via the TlBr molecule using high-resolution continuum source graphite furnace molecular absorption spectrometry

NASA Astrophysics Data System (ADS)

Cacho, Frantisek; Machynak, Lubomir; Nemecek, Martin; Beinrohr, Ernest

2018-06-01

The paper describes the determination of bromide by evaluating the molecular absorption of thallium mono-bromide (TlBr) at the rotational line at 342.9815 nm by making use a high-resolution continuum source graphite furnace atomic absorption spectrometer. The effects of variables such as the wavelength, graphite furnace program, amount of Tl and the use of a modifier were investigated and optimized. Various chemical modifiers have been studied, such as Pd, Mg, Ag and a mixture of Pd/Mg. It was found that best results were obtained by using Ag which prevents losses of bromide during pyrolysis step through precipitation of bromide as AgBr. In this way, a maximum pyrolysis temperature of 400 °C could be used. The optimum molecule forming temperature was found to be 900 °C. Bromide concentrations in various water samples (CRM, bottled drinking water and tap water) were determined. The quantification was made by both linear calibration and standard addition techniques. The results were matched well those of the reference method. The calibration curve was linear in the range between 1 and 1000 ng Br with a correlation coefficient R = 0.999. The limit of detection and characteristic mass of the method were 0.3 ng and 4.4 ng of Br.

ALMA Resolves the Molecular Gas in a Young Low-metallicity Starburst Galaxy at z = 1.7

NASA Astrophysics Data System (ADS)

González-López, Jorge; Barrientos, L. Felipe; Gladders, M. D.; Wuyts, Eva; Rigby, Jane; Sharon, Keren; Aravena, Manuel; Bayliss, Matthew B.; Ibar, Eduardo

2017-09-01

We present Atacama Large Millimeter/submillimeter Array observations of CO lines and dust continuum emission of the source RCSGA 032727-132609, a young z = 1.7 low-metallicity starburst galaxy. The CO(3-2) and CO(6-5) lines and continuum at rest-frame 450 μm are detected and show a resolved structure in the image plane. We use the corresponding lensing model to obtain a source plane reconstruction of the detected emissions revealing an intrinsic flux density of {S}450μ {{m}}={23.5}-8.1+26.8 μJy and intrinsic CO luminosities {L}{CO(3-2)}{\\prime }={2.90}-0.23+0.21 × {10}8 {{K}} {km} {{{s}}}-1 {{pc}}2 and {L}{CO(6-5)}{\\prime }={8.0}-1.3+1.4× {10}7 {{K}} {km} {{{s}}}-1 {{pc}}2. We used the resolved properties in the source plane to obtain molecular gas and star formation rate surface densities of {{{Σ }}}{{H}2}={16.2}-3.5+5.8 {M}⊙ {{pc}}-2 and {{{Σ }}}{SFR}={0.54}-0.27+0.89 {M}⊙ {{yr}}-1 {{kpc}}-2, respectively. The intrinsic properties of RCSGA 032727-132609 show an enhanced star formation activity compared to local spiral galaxies with similar molecular gas densities, supporting the ongoing merger-starburst phase scenario. RCSGA 032727-132609 also appears to be a low-density starburst galaxy similar to local blue compact dwarf galaxies, which have been suggested as local analogs to high-redshift low-metallicity starburst systems. Finally, the CO excitation level in the galaxy is consistent with having the peak at J˜ 5, with a higher excitation concentrated in the star-forming clumps.

INVISIBLE ACTIVE GALACTIC NUCLEI. II. RADIO MORPHOLOGIES AND FIVE NEW H i 21 cm ABSORPTION LINE DETECTORS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, Ting; Stocke, John T.; Darling, Jeremy

2016-03-15

This is the second paper directed toward finding new highly redshifted atomic and molecular absorption lines at radio frequencies. To this end, we selected a sample of 80 candidates for obscured radio-loud active galactic nuclei (AGNs) and presented their basic optical/near-infrared (NIR) properties in Paper I. In this paper, we present both high-resolution radio continuum images for all of these sources and H i 21 cm absorption spectroscopy for a few selected sources in this sample. A-configuration 4.9 and 8.5 GHz Very Large Array continuum observations find that 52 sources are compact or have substantial compact components with size <0.″5more » and flux densities >0.1 Jy at 4.9 GHz. The 36 most compact sources were then observed with the Very Long Baseline Array at 1.4 GHz. One definite and 10 candidate Compact Symmetric Objects (CSOs) are newly identified, which is a detection rate of CSOs ∼three times higher than the detection rate previously found in purely flux-limited samples. Based on possessing compact components with high flux densities, 60 of these sources are good candidates for absorption-line searches. Twenty-seven sources were observed for H i 21 cm absorption at their photometric or spectroscopic redshifts with only six detections (five definite and one tentative). However, five of these were from a small subset of six CSOs with pure galaxy optical/NIR spectra (i.e., any AGN emission is obscured) and for which accurate spectroscopic redshifts place the redshifted 21 cm line in a radio frequency intereference (RFI)-free spectral “window” (i.e., the percentage of H i 21 cm absorption-line detections could be as high as ∼90% in this sample). It is likely that the presence of ubiquitous RFI and the absence of accurate spectroscopic redshifts preclude H i detections in similar sources (only 1 detection out of the remaining 22 sources observed, 13 of which have only photometric redshifts); that is, H i absorption may well be present but is masked by the RFI. Future searches for highly redshifted H i and molecular absorption can easily find more distant CSOs among bright, “blank field” radio sources, but will be severely hampered by an inability to determine accurate spectroscopic redshifts due to their lack of rest-frame UV continuum.« less

Acoustic field of a pulsating cylinder in a rarefied gas: Thermoviscous and curvature effects

NASA Astrophysics Data System (ADS)

Ben Ami, Y.; Manela, A.

2017-09-01

We study the acoustic field of a circular cylinder immersed in a rarefied gas and subject to harmonic small-amplitude normal-to-wall displacement and heat-flux excitations. The problem is analyzed in the entire range of gas rarefaction rates and excitation frequencies, considering both single cylinder and coaxial cylinders setups. Numerical calculations are carried out via the direct simulation Monte Carlo method, applying a noniterative algorithm to impose the boundary heat-flux condition. Analytical predictions are obtained in the limits of ballistic- and continuum-flow conditions. Comparing with a reference inviscid continuum solution, the results illustrate the specific impacts of gas rarefaction and boundary curvature on the acoustic source efficiency. Inspecting the far-field properties of the generated disturbance, the continuum-limit solution exhibits an exponential decay of the signal with the distance from the source, reflecting thermoviscous effects, and accompanied by an inverse square-root decay, characteristic of the inviscid problem. Stronger attenuation is observed in the ballistic limit, where boundary curvature results in "geometric reduction" of the molecular layer affected by the source, and the signal vanishes at a distance of few acoustic wavelengths from the cylinder. The combined effects of mechanical and thermal excitations are studied to seek for optimal conditions to monitor the vibroacoustic signal. The impact of boundary curvature becomes significant in the ballistic-flow regime, where the optimal heat-flux amplitude required for sound reduction decreases with the distance from the source and is essentially a function of the acoustic-wavelength-scaled distance only.

High-resolution Observations of the Massive Protostar in IRAS 18566+0408

NASA Astrophysics Data System (ADS)

Hofner, P.; Cesaroni, R.; Kurtz, S.; Rosero, V.; Anderson, C.; Furuya, R. S.; Araya, E. D.; Molinari, S.

2017-07-01

We report 3 mm continuum, CH3CN(5-4) and 13CS(2-1) line observations with CARMA (Combined Array for Research in Millimeter-wave Astronomy), in conjunction with 6 and 1.3 cm continuum VLA data, and 12 and 25 μm broadband data from the Subaru Telescope toward the massive proto-star IRAS 18566+0408. The VLA data resolve the ionized jet into four components aligned in the E-W direction. Radio components A, C, and D have flat centimeter SEDs indicative of optically thin emission from ionized gas, and component B has a spectral index α = 1.0, and a decreasing size with frequency \\propto {ν }-0.5. Emission from the CARMA 3 mm continuum and from the 13CS(2-1) and CH3CN(5-4) spectral lines is compact (I.e., < 6700 {au}) and peaks near the position of the VLA centimeter source, component B. Analysis of these lines indicates hot and dense molecular gas, which is typical for HMCs. Our Subaru telescope observations detect a single compact source, coincident with radio component B, demonstrating that most of the energy in IRAS 18566+0408 originates from a region of size < 2400 {au}. We also present UKIRT near-infrared archival data for IRAS 18566+0408, which show extended K-band emission along the jet direction. We detect an E-W velocity shift of about 10 km s-1 over the HMC in the CH3CN lines possibly tracing the interface of the ionized jet with the surrounding core gas. Our data demonstrate the presence of an ionized jet at the base of the molecular outflow and support the hypothesis that massive protostars with O-type luminosity form with a mechanism similar to lower mass stars.

Thermal Jeans Fragmentation within ∼1000 au in OMC-1S

NASA Astrophysics Data System (ADS)

Palau, Aina; Zapata, Luis A.; Román-Zúñiga, Carlos G.; Sánchez-Monge, Álvaro; Estalella, Robert; Busquet, Gemma; Girart, Josep M.; Fuente, Asunción; Commerçon, Benoit

2018-03-01

We present subarcsecond 1.3 mm continuum ALMA observations toward the Orion Molecular Cloud 1 South (OMC-1S) region, down to a spatial resolution of 74 au, which reveal a total of 31 continuum sources. We also present subarcsecond 7 mm continuum VLA observations of the same region, which allow further study of fragmentation down to a spatial resolution of 40 au. By applying a method of “mean surface density of companions” we find a characteristic spatial scale at ∼560 au, and we use this spatial scale to define the boundary of 19 “cores” in OMC-1S as groupings of millimeter sources. We find an additional characteristic spatial scale at ∼2800 au, which is the typical scale of the filaments in OMC-1S, suggesting a two-level fragmentation process. We measured the fragmentation level within each core and find a higher fragmentation toward the southern filament. In addition, the cores of the southern filament are also the densest cores (within 1100 au) in OMC-1S. This is fully consistent with previous studies of fragmentation at spatial scales one order of magnitude larger, and suggests that fragmentation down to 40 au seems to be governed by thermal Jeans processes in OMC-1S.

Quantum mechanical/molecular mechanical/continuum style solvation model: time-dependent density functional theory.

PubMed

Thellamurege, Nandun M; Cui, Fengchao; Li, Hui

2013-08-28

A combined quantum mechanical/molecular mechanical/continuum (QM/MMpol/C) style method is developed for time-dependent density functional theory (TDDFT, including long-range corrected TDDFT) method, induced dipole polarizable force field, and induced surface charge continuum model. Induced dipoles and induced charges are included in the TDDFT equations to solve for the transition energies, relaxed density, and transition density. Analytic gradient is derived and implemented for geometry optimization and molecular dynamics simulation. QM/MMpol/C style DFT and TDDFT methods are used to study the hydrogen bonding of the photoactive yellow protein chromopore in ground state and excited state.

Where is OH and Does It Trace the Dark Molecular Gas (DMG)?

NASA Astrophysics Data System (ADS)

Li, Di; Tang, Ningyu; Nguyen, Hiep; Dawson, J. R.; Heiles, Carl; Xu, Duo; Pan, Zhichen; Goldsmith, Paul F.; Gibson, Steven J.; Murray, Claire E.; Robishaw, Tim; McClure-Griffiths, N. M.; Dickey, John; Pineda, Jorge; Stanimirović, Snežana; Bronfman, L.; Troland, Thomas; PRIMO Collaboration

2018-03-01

Hydroxyl (OH) is expected to be abundant in diffuse interstellar molecular gas because it forms along with H2 under similar conditions and forms within a similar extinction range. We have analyzed absorption measurements of OH at 1665 MHz and 1667 MHz toward 44 extragalactic continuum sources, together with the J = 1–0 transitions of 12CO, 13CO, and C18O, and the J = 2–1 transition of 12CO. The excitation temperatures of OH were found to follow a modified lognormal distribution f({T}ex})\\propto \\tfrac{1}{\\sqrt{2π }σ }\\exp ≤ft[-\\tfrac{{[{ln}({T}ex})-{ln}(3.4{{K}})]}2}{2{σ }2}\\right], the peak of which is close to the temperature of the Galactic emission background (CMB+synchrotron). In fact, 90% of the OH has excitation temperatures within 2 K of the Galactic background at the same location, providing a plausible explanation for the apparent difficulty of mapping this abundant molecule in emission. The opacities of OH were found to be small and to peak around 0.01. For gas at intermediate extinctions (AV ∼ 0.05–2 mag), the detection rate of OH with a detection limit N(OH) ≃ 1012 cm‑2 is approximately independent of AV. We conclude that OH is abundant in the diffuse molecular gas and OH absorption is a good tracer of “dark molecular gas (DMG).” The measured fraction of DMG depends on the assumed detection threshold of the CO data set. The next generation of highly sensitive low-frequency radio telescopes, such as FAST and SKA, will make feasible the systematic inventory of diffuse molecular gas through decomposing, in velocity, the molecular (e.g., OH and CH) absorption profiles toward background continuum sources with numbers exceeding what is currently available by orders of magnitude.

DEEPLY EMBEDDED PROTOSTELLAR POPULATION IN THE 20 km s{sup −1} CLOUD OF THE CENTRAL MOLECULAR ZONE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Xing; Gu, Qiusheng; Zhang, Qizhou

2015-12-01

We report the discovery of a population of deeply embedded protostellar candidates in the 20 km s{sup −1} cloud, one of the massive molecular clouds in the Central Molecular Zone (CMZ) of the Milky Way, using interferometric submillimeter continuum and H{sub 2}O maser observations. The submillimeter continuum emission shows five 1 pc scale clumps, each of which further fragments into several 0.1 pc scale cores. We identify 17 dense cores, among which 12 are gravitationally bound. Among the 18 H{sub 2}O masers detected, 13 coincide with the cores and probably trace outflows emanating from the protostars. There are also 5more » gravitationally bound dense cores without H{sub 2}O maser detection. In total, the 13 masers and 5 cores may represent 18 protostars with spectral types later than B1 or potentially growing more massive stars at earlier evolutionary stages, given the non-detection in the centimeter radio continuum. In combination with previous studies of CH{sub 3}OH masers, we conclude that the star formation in this cloud is at an early evolutionary phase, before the presence of any significant ionizing or heating sources. Our findings indicate that star formation in this cloud may be triggered by a tidal compression as it approaches pericenter, similar to the case of G0.253+0.016 but with a higher star formation rate, and demonstrate that high angular resolution, high-sensitivity maser, and submillimeter observations are promising techniques to unveil deeply embedded star formation in the CMZ.« less

A concurrent multiscale micromorphic molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Shaofan, E-mail: shaofan@berkeley.edu; Tong, Qi

2015-04-21

In this work, we have derived a multiscale micromorphic molecular dynamics (MMMD) from first principle to extend the (Andersen)-Parrinello-Rahman molecular dynamics to mesoscale and continuum scale. The multiscale micromorphic molecular dynamics is a con-current three-scale dynamics that couples a fine scale molecular dynamics, a mesoscale micromorphic dynamics, and a macroscale nonlocal particle dynamics together. By choosing proper statistical closure conditions, we have shown that the original Andersen-Parrinello-Rahman molecular dynamics is the homogeneous and equilibrium case of the proposed multiscale micromorphic molecular dynamics. In specific, we have shown that the Andersen-Parrinello-Rahman molecular dynamics can be rigorously formulated and justified from firstmore » principle, and its general inhomogeneous case, i.e., the three scale con-current multiscale micromorphic molecular dynamics can take into account of macroscale continuum mechanics boundary condition without the limitation of atomistic boundary condition or periodic boundary conditions. The discovered multiscale scale structure and the corresponding multiscale dynamics reveal a seamless transition from atomistic scale to continuum scale and the intrinsic coupling mechanism among them based on first principle formulation.« less

Testing Envelope Models of Young Stellar Objects with Submillimeter Continuum and Molecular-Line Observations

NASA Astrophysics Data System (ADS)

Hogerheijde, Michiel R.; Sandell, Göran

2000-05-01

Theoretical models of star formation make predictions about the density and velocity structure of the envelopes surrounding isolated, low-mass young stars. This paper tests such models through high-quality submillimeter continuum imaging of four embedded young stellar objects in Taurus and previously obtained molecular-line data. Observations carried out with the Submillimeter Continuum Bolometer Array on the James Clerk Maxwell Telescope at 850 and 450 μm of L1489 IRS, L1535 IRS, L1527 IRS, and TMC 1 reveal ~2000 AU elongated structures embedded in extended envelopes. The density distribution in these envelopes is equally well fitted by a radial power-law of index p=1.0-2.0 or with a collapse model such as that of Shu. This inside-out collapse model predicts 13CO, C18O, HCO+, and H13CO+ line profiles that closely match observed spectra toward three of our four sources. This shows that the inside-out collapse model offers a good description of YSO envelopes, but also that reliable constraints on its parameters require independent measurements of the density and the velocity structure, e.g., through continuum and line observations. For the remaining source, L1489 IRS, we find that a model consisting of a 2000 AU radius, rotating, disklike structure better describes the data. Possibly, this source is in transition between the embedded class I and the optically revealed T Tauri phases. The spectral index of the dust emissivity decreases from β=1.5-2.0 in the extended envelope to 1.0+/-0.2 in the central peaks, indicating grain growth or high optical depth on small scales. The observations of L1527 IRS reveal warm (>~30 K) material outlining, and presumably heated by, its bipolar outflow. This material comprises <~0.2 Msolar, comparable to the amount of swept-up CO but only 10% of the total envelope mass. Two apparently starless cores are found at ~10,000 AU from L1489 IRS and L1535 IRS. They are cold, 10-15 K, contain 0.5-3.0 Msolar, and have flat density distributions characterized by a Gaussian of ~10,000 AU FWHM. The proximity of these cores shows that star formation in truly isolated cores is rare even in Taurus.

ALMA BAND 8 CONTINUUM EMISSION FROM ORION SOURCE I

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hirota, Tomoya; Matsumoto, Naoko; Machida, Masahiro N.

2016-12-20

We have measured continuum flux densities of a high-mass protostar candidate, a radio source I in the Orion KL region (Orion Source I) using the Atacama Large Millimeter/Submillimeter Array (ALMA) at band 8 with an angular resolution of 0.″1. The continuum emission at 430, 460, and 490 GHz associated with Source I shows an elongated structure along the northwest–southeast direction perpendicular to the so-called low-velocity bipolar outflow. The deconvolved size of the continuum source, 90 au × 20 au, is consistent with those reported previously at other millimeter/submillimeter wavelengths. The flux density can be well fitted to the optically thick blackbody spectral energy distribution, and the brightness temperaturemore » is evaluated to be 700–800 K. It is much lower than that in the case of proton–electron or H{sup −} free–free radiations. Our data are consistent with the latest ALMA results by Plambeck and Wright, in which the continuum emission was proposed to arise from the edge-on circumstellar disk via thermal dust emission, unless the continuum source consists of an unresolved structure with a smaller beam filling factor.« less

Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zapol, Peter; Bourg, Ian; Criscenti, Louise Jacqueline

2011-10-01

This report summarizes research performed for the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Subcontinuum and Upscaling Task. The work conducted focused on developing a roadmap to include molecular scale, mechanistic information in continuum-scale models of nuclear waste glass dissolution. This information is derived from molecular-scale modeling efforts that are validated through comparison with experimental data. In addition to developing a master plan to incorporate a subcontinuum mechanistic understanding of glass dissolution into continuum models, methods were developed to generate constitutive dissolution rate expressions from quantum calculations, force field models were selected to generate multicomponent glass structures and gel layers,more » classical molecular modeling was used to study diffusion through nanopores analogous to those in the interfacial gel layer, and a micro-continuum model (K{mu}C) was developed to study coupled diffusion and reaction at the glass-gel-solution interface.« less

Parallel algorithm for multiscale atomistic/continuum simulations using LAMMPS

NASA Astrophysics Data System (ADS)

Pavia, F.; Curtin, W. A.

2015-07-01

Deformation and fracture processes in engineering materials often require simultaneous descriptions over a range of length and time scales, with each scale using a different computational technique. Here we present a high-performance parallel 3D computing framework for executing large multiscale studies that couple an atomic domain, modeled using molecular dynamics and a continuum domain, modeled using explicit finite elements. We use the robust Coupled Atomistic/Discrete-Dislocation (CADD) displacement-coupling method, but without the transfer of dislocations between atoms and continuum. The main purpose of the work is to provide a multiscale implementation within an existing large-scale parallel molecular dynamics code (LAMMPS) that enables use of all the tools associated with this popular open-source code, while extending CADD-type coupling to 3D. Validation of the implementation includes the demonstration of (i) stability in finite-temperature dynamics using Langevin dynamics, (ii) elimination of wave reflections due to large dynamic events occurring in the MD region and (iii) the absence of spurious forces acting on dislocations due to the MD/FE coupling, for dislocations further than 10 Å from the coupling boundary. A first non-trivial example application of dislocation glide and bowing around obstacles is shown, for dislocation lengths of ∼50 nm using fewer than 1 000 000 atoms but reproducing results of extremely large atomistic simulations at much lower computational cost.

Origin of particulate organic matter exported during storm events in a forested headwater catchment.

NASA Astrophysics Data System (ADS)

Jeanneau, Laurent; Rowland, Richard D.; Inamdar, Shreeram P.

2016-04-01

Particulate organic matter (POM) plays an important biogeochemical role towards ecology, ecotoxicology and carbon cycle. Moreover POM within the fluvial suspended sediment load during infrequent high flows can comprise a larger portion of long-term flux than dissolved species. It is well documented that storm events that constituted only 10-20% of the year contributed to >80% of POC exports. But the origin and composition of POM transferred during those hot moments remained unclear. In order to improve our knowledge on this topic we explore the variability in storm event-transported sediments' POM content and source down a continuum of catchment drainage locations. Wetland, upland and forest O horizons, litter, river banks and bed sediments were analyzed for their content in organic C, isotopic (13C) and molecular (thermochemiolysis-gas chromatography-mass spectrometry) fingerprints. The isotopic and molecular fingerprints recorded in suspended and deposited (differentiated into fine, medium and coarse particles) sediments sampled during different storm events down a continuum of catchment drainage locations (12 and 79 ha). This study highlights compositional differences between the catchment size (12 versus 79 ha), the particle size of deposited sediment (fine versus medium versus coarse) and the sampling time during a storm event (rising limb versus peak flow versus falling limb). Two sampling strategies were used. Suspended sediments sampled at a specific time during flood events allow evaluating changes along the hydrograph, while deposited sediments that integrate the entire event allow making comparisons with drainage scale. For deposited sediments, the proportion of OM coming from the endmembers wetland, litter and Forest O horizon decreases from the 12ha to the 79ha catchment, which exhibited a higher proportion of OM coming from stream bed sediment and river banks. For both catchments, from fine to coarse particles, the influence of stream bed sediments and river banks decreases while the influence of Forest O horizon increases. For suspended sediments, the evolution during storm events were opposite in the 12ha and the 79ha catchments. In the 12ha catchment, during the rising limb of the hydrograph, POM seems to be inherited from stream bed sediments and river banks, while from the rising limb to the peak flow, the influence of litter and/or wetland increases. This influence decreases during the falling limb. The opposite trend was observed in the 79ha catchment, with an increasing contribution of stream bed sediments to the OM exported during a storm event. What is the information to take away? First POM transferred in headwater catchments has multiple sources. Secondly, the combination of those sources is different along the size continuum of particles. Then, down a continuum of catchment drainage locations, the combination of sources changes both along the size continuum and during storm events. This information is critical for identifying the various drivers and mechanisms behind POM transport and for understanding the impacts of POM on aquatic metabolism and downstream water quality.

A new concept of efficient therapeutic drug monitoring using the high-resolution continuum source absorption spectrometry and the surface enhanced Raman spectroscopy

NASA Astrophysics Data System (ADS)

Xing, Yanlong; Fuss, Harald; Lademann, Jürgen; Huang, Mao Dong; Becker-Ross, Helmut; Florek, Stefan; Patzelt, Alexa; Meinke, Martina C.; Jung, Sora; Esser, Norbert

2018-04-01

In this study, a new therapeutic drug monitoring approach has been tested based on the combination of CaF molecular absorption using high-resolution continuum source absorption spectrometry (HR-CSAS) and surface enhanced Raman spectroscopy (SERS). HR-CSAS with mini graphite tube was successfully tested for clinical therapeutic drug monitoring of the fluorine-containing drug capecitabine in sweat samples of cancer patients: It showed advantageous features of high selectivity (no interference from Cl), high sensitivity (characteristic mass of 0.1 ng at CaF 583.069 nm), low sample consumption (down to 30 nL) and fast measurement (no sample pretreatment and less than 1 min of responding time) in tracing the fluorine signal out of capecitabine. However, this technique has the disadvantage of the total loss of the drug's structure information after burning the sample at very high temperature. Therefore, a new concept of combining HR-CSAS with a non-destructive spectroscopic method (SERS) was proposed for the sensitive sensing and specific identification of capecitabine. We tested and succeed in obtaining the molecular characteristics of the metabolite of capecitabine (named 5-fluorouracil) by the non-destructive SERS technique. With the results shown in this work, it is demonstrated that the combined spectroscopic technique of HR-CSAS and SERS will be very useful in efficient therapeutic drug monitoring in the future.

Solar radio continuum storms and a breathing magnetic field model

NASA Technical Reports Server (NTRS)

1975-01-01

Radio noise continuum emissions observed in metric and decametric wave frequencies are, in general, associated with actively varying sunspot groups accompanied by the S-component of microwave radio emissions. These continuum emission sources, often called type I storm sources, are often associated with type III burst storm activity from metric to hectometric wave frequencies. This storm activity is, therefore, closely connected with the development of these continuum emission sources. It is shown that the S-component emission in microwave frequencies generally precedes, by several days, the emission of these noise continuum storms of lower frequencies. In order for these storms to develop, the growth of sunspot groups into complex types is very important in addition to the increase of the average magnetic field intensity and area of these groups. After giving a review on the theory of these noise continuum storm emissions, a model is briefly considered to explain the relation of the emissions to the storms.

The slow ionized wind and rotating disklike system that are associated with the high-mass young stellar object G345.4938+01.4677

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guzmán, Andrés E.; Garay, Guido; Bronfman, Leonardo

2014-12-01

We report the detection, made using ALMA, of the 92 GHz continuum and hydrogen recombination lines (HRLs) H40α, H42α, and H50β emission toward the ionized wind associated with the high-mass young stellar object G345.4938+01.4677. This is the luminous central dominating source located in the massive and dense molecular clump associated with IRAS 16562–3959. The HRLs exhibit Voigt profiles, which is a strong signature of Stark broadening. We successfully reproduce the observed continuum and HRLs simultaneously using a simple model of a slow ionized wind in local thermodynamic equilibrium, with no need for a high-velocity component. The Lorentzian line wings implymore » electron densities of 5 × 10{sup 7} cm{sup –3} on average. In addition, we detect SO and SO{sub 2} emission arising from a compact (∼3000 AU) molecular core associated with the central young star. The molecular core exhibits a velocity gradient that is perpendicular to the jet-axis, which we interpret as evidence of rotation. The set of observations toward G345.4938+01.4677 are consistent with it being a young high-mass star associated with a slow photo-ionized wind.« less

Spectral properties of minimal-basis-set orbitals: Implications for molecular electronic continuum states

NASA Astrophysics Data System (ADS)

Langhoff, P. W.; Winstead, C. L.

Early studies of the electronically excited states of molecules by John A. Pople and coworkers employing ab initio single-excitation configuration interaction (SECI) calculations helped to simulate related applications of these methods to the partial-channel photoionization cross sections of polyatomic molecules. The Gaussian representations of molecular orbitals adopted by Pople and coworkers can describe SECI continuum states when sufficiently large basis sets are employed. Minimal-basis virtual Fock orbitals stabilized in the continuous portions of such SECI spectra are generally associated with strong photoionization resonances. The spectral attributes of these resonance orbitals are illustrated here by revisiting previously reported experimental and theoretical studies of molecular formaldehyde (H2CO) in combination with recently calculated continuum orbital amplitudes.

Gradient Models in Molecular Biophysics: Progress, Challenges, Opportunities

PubMed Central

Bardhan, Jaydeep P.

2014-01-01

In the interest of developing a bridge between researchers modeling materials and those modeling biological molecules, we survey recent progress in developing nonlocal-dielectric continuum models for studying the behavior of proteins and nucleic acids. As in other areas of science, continuum models are essential tools when atomistic simulations (e.g. molecular dynamics) are too expensive. Because biological molecules are essentially all nanoscale systems, the standard continuum model, involving local dielectric response, has basically always been dubious at best. The advanced continuum theories discussed here aim to remedy these shortcomings by adding features such as nonlocal dielectric response, and nonlinearities resulting from dielectric saturation. We begin by describing the central role of electrostatic interactions in biology at the molecular scale, and motivate the development of computationally tractable continuum models using applications in science and engineering. For context, we highlight some of the most important challenges that remain and survey the diverse theoretical formalisms for their treatment, highlighting the rigorous statistical mechanics that support the use and improvement of continuum models. We then address the development and implementation of nonlocal dielectric models, an approach pioneered by Dogonadze, Kornyshev, and their collaborators almost forty years ago. The simplest of these models is just a scalar form of gradient elasticity, and here we use ideas from gradient-based modeling to extend the electrostatic model to include additional length scales. The paper concludes with a discussion of open questions for model development, highlighting the many opportunities for the materials community to leverage its physical, mathematical, and computational expertise to help solve one of the most challenging questions in molecular biology and biophysics. PMID:25505358

Gradient Models in Molecular Biophysics: Progress, Challenges, Opportunities.

PubMed

Bardhan, Jaydeep P

2013-12-01

In the interest of developing a bridge between researchers modeling materials and those modeling biological molecules, we survey recent progress in developing nonlocal-dielectric continuum models for studying the behavior of proteins and nucleic acids. As in other areas of science, continuum models are essential tools when atomistic simulations (e.g. molecular dynamics) are too expensive. Because biological molecules are essentially all nanoscale systems, the standard continuum model, involving local dielectric response, has basically always been dubious at best. The advanced continuum theories discussed here aim to remedy these shortcomings by adding features such as nonlocal dielectric response, and nonlinearities resulting from dielectric saturation. We begin by describing the central role of electrostatic interactions in biology at the molecular scale, and motivate the development of computationally tractable continuum models using applications in science and engineering. For context, we highlight some of the most important challenges that remain and survey the diverse theoretical formalisms for their treatment, highlighting the rigorous statistical mechanics that support the use and improvement of continuum models. We then address the development and implementation of nonlocal dielectric models, an approach pioneered by Dogonadze, Kornyshev, and their collaborators almost forty years ago. The simplest of these models is just a scalar form of gradient elasticity, and here we use ideas from gradient-based modeling to extend the electrostatic model to include additional length scales. The paper concludes with a discussion of open questions for model development, highlighting the many opportunities for the materials community to leverage its physical, mathematical, and computational expertise to help solve one of the most challenging questions in molecular biology and biophysics.

Gradient models in molecular biophysics: progress, challenges, opportunities

NASA Astrophysics Data System (ADS)

Bardhan, Jaydeep P.

2013-12-01

In the interest of developing a bridge between researchers modeling materials and those modeling biological molecules, we survey recent progress in developing nonlocal-dielectric continuum models for studying the behavior of proteins and nucleic acids. As in other areas of science, continuum models are essential tools when atomistic simulations (e.g., molecular dynamics) are too expensive. Because biological molecules are essentially all nanoscale systems, the standard continuum model, involving local dielectric response, has basically always been dubious at best. The advanced continuum theories discussed here aim to remedy these shortcomings by adding nonlocal dielectric response. We begin by describing the central role of electrostatic interactions in biology at the molecular scale, and motivate the development of computationally tractable continuum models using applications in science and engineering. For context, we highlight some of the most important challenges that remain, and survey the diverse theoretical formalisms for their treatment, highlighting the rigorous statistical mechanics that support the use and improvement of continuum models. We then address the development and implementation of nonlocal dielectric models, an approach pioneered by Dogonadze, Kornyshev, and their collaborators almost 40 years ago. The simplest of these models is just a scalar form of gradient elasticity, and here we use ideas from gradient-based modeling to extend the electrostatic model to include additional length scales. The review concludes with a discussion of open questions for model development, highlighting the many opportunities for the materials community to leverage its physical, mathematical, and computational expertise to help solve one of the most challenging questions in molecular biology and biophysics.

ALMA REVEALS THE ANATOMY OF THE mm-SIZED DUST AND MOLECULAR GAS IN THE HD 97048 DISK

DOE Office of Scientific and Technical Information (OSTI.GOV)

Walsh, Catherine; Maud, Luke T.; Juhász, Attila

Transitional disks show a lack of excess emission at infrared wavelengths due to a large dust cavity, that is often corroborated by spatially resolved observations at ∼ mm wavelengths. We present the first spatially resolved ∼ mm-wavelength images of the disk around the Herbig Ae/Be star, HD 97048. Scattered light images show that the disk extends to ≈640 au. ALMA data reveal a circular-symmetric dusty disk extending to ≈350 au, and a molecular disk traced in CO J = 3-2 emission, extending to ≈750 au. The CO emission arises from a flared layer with an opening angle ≈30°–40°. HD 97048more » is another source for which the large (∼ mm-sized) dust grains are more centrally concentrated than the small (∼ μ m-sized) grains and molecular gas, likely due to radial drift. The images and visibility data modeling suggest a decrement in continuum emission within ≈50 au, consistent with the cavity size determined from mid-infrared imaging (34 ± 4 au). The extracted continuum intensity profiles show ring-like structures with peaks at ≈50, 150, and 300 au, with associated gaps at ≈100 and 250 au. This structure should be confirmed in higher-resolution images (FWHM ≈ 10–20 au). These data confirm the classification of HD 97048 as a transitional disk that also possesses multiple ring-like structures in the dust continuum emission. Additional data are required at multiple and well-separated frequencies to fully characterize the disk structure, and thereby constrain the mechanism(s) responsible for sculpting the HD 97048 disk.« less

ALMA Reveals the Anatomy of the mm-sized Dust and Molecular Gas in the HD 97048 Disk

NASA Astrophysics Data System (ADS)

Walsh, Catherine; Juhász, Attila; Meeus, Gwendolyn; Dent, William R. F.; Maud, Luke T.; Aikawa, Yuri; Millar, Tom J.; Nomura, Hideko

2016-11-01

Transitional disks show a lack of excess emission at infrared wavelengths due to a large dust cavity, that is often corroborated by spatially resolved observations at ˜ mm wavelengths. We present the first spatially resolved ˜ mm-wavelength images of the disk around the Herbig Ae/Be star, HD 97048. Scattered light images show that the disk extends to ≈640 au. ALMA data reveal a circular-symmetric dusty disk extending to ≈350 au, and a molecular disk traced in CO J = 3-2 emission, extending to ≈750 au. The CO emission arises from a flared layer with an opening angle ≈30°-40°. HD 97048 is another source for which the large (˜ mm-sized) dust grains are more centrally concentrated than the small (˜μm-sized) grains and molecular gas, likely due to radial drift. The images and visibility data modeling suggest a decrement in continuum emission within ≈50 au, consistent with the cavity size determined from mid-infrared imaging (34 ± 4 au). The extracted continuum intensity profiles show ring-like structures with peaks at ≈50, 150, and 300 au, with associated gaps at ≈100 and 250 au. This structure should be confirmed in higher-resolution images (FWHM ≈ 10-20 au). These data confirm the classification of HD 97048 as a transitional disk that also possesses multiple ring-like structures in the dust continuum emission. Additional data are required at multiple and well-separated frequencies to fully characterize the disk structure, and thereby constrain the mechanism(s) responsible for sculpting the HD 97048 disk.

A software platform for continuum modeling of ion channels based on unstructured mesh

NASA Astrophysics Data System (ADS)

Tu, B.; Bai, S. Y.; Chen, M. X.; Xie, Y.; Zhang, L. B.; Lu, B. Z.

2014-01-01

Most traditional continuum molecular modeling adopted finite difference or finite volume methods which were based on a structured mesh (grid). Unstructured meshes were only occasionally used, but an increased number of applications emerge in molecular simulations. To facilitate the continuum modeling of biomolecular systems based on unstructured meshes, we are developing a software platform with tools which are particularly beneficial to those approaches. This work describes the software system specifically for the simulation of a typical, complex molecular procedure: ion transport through a three-dimensional channel system that consists of a protein and a membrane. The platform contains three parts: a meshing tool chain for ion channel systems, a parallel finite element solver for the Poisson-Nernst-Planck equations describing the electrodiffusion process of ion transport, and a visualization program for continuum molecular modeling. The meshing tool chain in the platform, which consists of a set of mesh generation tools, is able to generate high-quality surface and volume meshes for ion channel systems. The parallel finite element solver in our platform is based on the parallel adaptive finite element package PHG which wass developed by one of the authors [1]. As a featured component of the platform, a new visualization program, VCMM, has specifically been developed for continuum molecular modeling with an emphasis on providing useful facilities for unstructured mesh-based methods and for their output analysis and visualization. VCMM provides a graphic user interface and consists of three modules: a molecular module, a meshing module and a numerical module. A demonstration of the platform is provided with a study of two real proteins, the connexin 26 and hemolysin ion channels.

Equivalent-Continuum Modeling With Application to Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Gates, Thomas S.; Nicholson, Lee M.; Wise, Kristopher E.

2002-01-01

A method has been proposed for developing structure-property relationships of nano-structured materials. This method serves as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with equivalent-continuum models. It has been shown that this substitution may be accomplished by equating the vibrational potential energy of a nano-structured material with the strain energy of representative truss and continuum models. As important examples with direct application to the development and characterization of single-walled carbon nanotubes and the design of nanotube-based devices, the modeling technique has been applied to determine the effective-continuum geometry and bending rigidity of a graphene sheet. A representative volume element of the chemical structure of graphene has been substituted with equivalent-truss and equivalent continuum models. As a result, an effective thickness of the continuum model has been determined. This effective thickness has been shown to be significantly larger than the interatomic spacing of graphite. The effective thickness has been shown to be significantly larger than the inter-planar spacing of graphite. The effective bending rigidity of the equivalent-continuum model of a graphene sheet was determined by equating the vibrational potential energy of the molecular model of a graphene sheet subjected to cylindrical bending with the strain energy of an equivalent continuum plate subjected to cylindrical bending.

VLA OH Zeeman Observations of the NGC 6334 Complex Source A

NASA Astrophysics Data System (ADS)

Mayo, E. A.; Sarma, A. P.; Troland, T. H.; Abel, N. P.

2004-12-01

We present a detailed analysis of the NGC 6334 complex source A, a compact continuum source in the SW region of the complex. Our intent is to determine the significance of the magnetic field in the support of the surrounding molecular cloud against gravitational collapse. We have performed OH 1665 and 1667 MHz observations taken with the Very Large Array in the BnA configuration and combined these data with the lower resolution CnB data of Sarma et al. (2000). These observations reveal magnetic fields with values of the order of 350 μ G toward source A, with maximum fields reaching 500 μ G. We have also theoretically modeled the molecular cloud surrounding source A using Cloudy, with the constraints to the model based on observation. This model provides significant information on the density of H2 through the cloud and also the relative density of H2 to OH which is important to our analysis of the region. We will combine the knowledge gained through the Cloudy modeling with Virial estimates to determine the significance of the magnetic field to the dynamics and evolution of source A.

Molecular Modeling of Lipid Membrane Curvature Induction by a Peptide: More than Simply Shape

PubMed Central

Sodt, Alexander J.; Pastor, Richard W.

2014-01-01

Molecular dynamics simulations of an amphipathic helix embedded in a lipid bilayer indicate that it will induce substantial positive curvature (e.g., a tube of diameter 20 nm at 16% surface coverage). The induction is twice that of a continuum model prediction that only considers the shape of the inclusion. The discrepancy is explained in terms of the additional presence of specific interactions described only by the molecular model. The conclusion that molecular shape alone is insufficient to quantitatively model curvature is supported by contrasting molecular and continuum models of lipids with large and small headgroups (choline and ethanolamine, respectively), and of the removal of a lipid tail (modeling a lyso-lipid). For the molecular model, curvature propensity is analyzed by computing the derivative of the free energy with respect to bending. The continuum model predicts that the inclusion will soften the bilayer near the headgroup region, an effect that may weaken curvature induction. The all-atom predictions are consistent with experimental observations of the degree of tubulation by amphipathic helices and variation of the free energy of binding to liposomes. PMID:24806928

Continuum description of ionic and dielectric shielding for molecular-dynamics simulations of proteins in solution

NASA Astrophysics Data System (ADS)

Egwolf, Bernhard; Tavan, Paul

2004-01-01

We extend our continuum description of solvent dielectrics in molecular-dynamics (MD) simulations [B. Egwolf and P. Tavan, J. Chem. Phys. 118, 2039 (2003)], which has provided an efficient and accurate solution of the Poisson equation, to ionic solvents as described by the linearized Poisson-Boltzmann (LPB) equation. We start with the formulation of a general theory for the electrostatics of an arbitrarily shaped molecular system, which consists of partially charged atoms and is embedded in a LPB continuum. This theory represents the reaction field induced by the continuum in terms of charge and dipole densities localized within the molecular system. Because these densities cannot be calculated analytically for systems of arbitrary shape, we introduce an atom-based discretization and a set of carefully designed approximations. This allows us to represent the densities by charges and dipoles located at the atoms. Coupled systems of linear equations determine these multipoles and can be rapidly solved by iteration during a MD simulation. The multipoles yield the reaction field forces and energies. Finally, we scrutinize the quality of our approach by comparisons with an analytical solution restricted to perfectly spherical systems and with results of a finite difference method.

Characterizing radio continuum sources in a sample of Hi-GAL massive cores

NASA Astrophysics Data System (ADS)

Armstrong, Jason

In 2012 and 2013, Olmi and collaborators conducted a survey for 6.7GHz methanol masers with the Arecibo Telescope toward far infrared sources selected from the Hi-GAL catalog of massive cores. They reported a number of sources with weak 6.7GHz methanol masers, possibly indicating regions in early stages of star formation. Follow-up observations were conducted with the Karl G. Jansky Very Large Array (VLA) in New Mexico to characterize the sources. This thesis presents the results of radio continuum observations of nine of the Arecibo regions. A total of 33 radio continuum sources were detected. The nature of the radio continuum sources was analyzed based on their spectral indices. Most of the sources have negative spectral indices, which is indicative of synchrotron radiation. Many of the synchrotron sources are associated with a supernova remnant in our Galaxy, while the rest are likely background radio galaxies and quasars. Evidence for thermal bremsstrahlung radiation was found toward six sources associated with the Arecibo regions, which is consistent with the interpretation of gas ionized by young high-mass stellar objects.

Weak and Compact Radio Emission in Early High-Mass Star Forming Regions

NASA Astrophysics Data System (ADS)

Rosero, Viviana; P. Hofner, M. Claussen, S. Kurtz, R. Cesaroni, E. D. Araya, C. Carrasco-González, L. F. Rodríguez, K. M. Menten, F. Wyrowski, L. Loinard, S. P. Ellingsen

2018-01-01

High-mass protostars are difficult to detect: they have short evolutionary timescales, they tend to be located at large distances, and they are usually embedded within complicated cluster environments. In this work, we aimed to identify and analyze candidates at the earliest stages of high-mass star formation, where only low-level (< 1 mJy) radio emission is expected. We used the Karl G. Jansky Very Large Array to achieve one of the most sensitive (image RMS < 3 -- 10 μJy/beam) centimeter continuum surveys towards high-mass star forming regions to date, with observations at 1.3 and 6 cm and an angular resolution < 0.5". The sample is composed of cold molecular clumps with and without infrared sources (CMC--IRs and CMCs, respectively) and hot molecular cores (HMCs), covering a wide range of parameters such as bolometric luminosity and distance. We detected 70 radio continuum sources that are associated with dust clumps, most of which are weak and compact. We detected centimeter wavelength sources in 100% of our HMCs, which is a higher fraction than previously expected and suggests that radio continuum may be detectable at weak levels in all HMCs. The lack of radio detections for some objects in the sample (including most CMCs) contributes strong evidence that these are prestellar clumps, providing interesting constraints and ideal follow up candidates for studies of the earliest stages of high-mass stars. Our results show further evidence for an evolutionary sequence in the formation of high-mass stars, from starless cores (i.e., CMCs) to relatively more evolved ones (i.e., HMCs). Many of our detections have morphologies and other observational parameters that resemble collimated ionized jets, which is highly relevant for recent theoretical models based on core accretion that predict that the first stages of ionization from high-mass stars are in the form of jets. Additionally, we found that properties of ionized jets from low and high-mass stars are extremely well correlated; our data improves upon previous studies of this nature and provides further evidence of a common origin for jets of any luminosity.

MaMiCo: Transient multi-instance molecular-continuum flow simulation on supercomputers

NASA Astrophysics Data System (ADS)

Neumann, Philipp; Bian, Xin

2017-11-01

We present extensions of the macro-micro-coupling tool MaMiCo, which was designed to couple continuum fluid dynamics solvers with discrete particle dynamics. To enable local extraction of smooth flow field quantities especially on rather short time scales, sampling over an ensemble of molecular dynamics simulations is introduced. We provide details on these extensions including the transient coupling algorithm, open boundary forcing, and multi-instance sampling. Furthermore, we validate the coupling in Couette flow using different particle simulation software packages and particle models, i.e. molecular dynamics and dissipative particle dynamics. Finally, we demonstrate the parallel scalability of the molecular-continuum simulations by using up to 65 536 compute cores of the supercomputer Shaheen II located at KAUST. Program Files doi:http://dx.doi.org/10.17632/w7rgdrhb85.1 Licensing provisions: BSD 3-clause Programming language: C, C++ External routines/libraries: For compiling: SCons, MPI (optional) Subprograms used: ESPResSo, LAMMPS, ls1 mardyn, waLBerla For installation procedures of the MaMiCo interfaces, see the README files in the respective code directories located in coupling/interface/impl. Journal reference of previous version: P. Neumann, H. Flohr, R. Arora, P. Jarmatz, N. Tchipev, H.-J. Bungartz. MaMiCo: Software design for parallel molecular-continuum flow simulations, Computer Physics Communications 200: 324-335, 2016 Does the new version supersede the previous version?: Yes. The functionality of the previous version is completely retained in the new version. Nature of problem: Coupled molecular-continuum simulation for multi-resolution fluid dynamics: parts of the domain are resolved by molecular dynamics or another particle-based solver whereas large parts are covered by a mesh-based CFD solver, e.g. a lattice Boltzmann automaton. Solution method: We couple existing MD and CFD solvers via MaMiCo (macro-micro coupling tool). Data exchange and coupling algorithmics are abstracted and incorporated in MaMiCo. Once an algorithm is set up in MaMiCo, it can be used and extended, even if other solvers are used (as soon as the respective interfaces are implemented/available). Reasons for the new version: We have incorporated a new algorithm to simulate transient molecular-continuum systems and to automatically sample data over multiple MD runs that can be executed simultaneously (on, e.g., a compute cluster). MaMiCo has further been extended by an interface to incorporate boundary forcing to account for open molecular dynamics boundaries. Besides support for coupling with various MD and CFD frameworks, the new version contains a test case that allows to run molecular-continuum Couette flow simulations out-of-the-box. No external tools or simulation codes are required anymore. However, the user is free to switch from the included MD simulation package to LAMMPS. For details on how to run the transient Couette problem, see the file README in the folder coupling/tests, Remark on MaMiCo V1.1. Summary of revisions: Open boundary forcing; Multi-instance MD sampling; support for transient molecular-continuum systems Restrictions: Currently, only single-centered systems are supported. For access to the LAMMPS-based implementation of DPD boundary forcing, please contact Xin Bian, xin.bian@tum.de. Additional comments: Please see file license_mamico.txt for further details regarding distribution and advertising of this software.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bally, John; Ginsburg, Adam; Probst, Ron

We present observations of near-infrared 2.12 μm molecular hydrogen outflows emerging from 1.1 mm dust continuum clumps in the North America and Pelican Nebula (NAP) complex selected from the Bolocam Galactic Plane Survey (BGPS). Hundreds of individual shocks powered by over 50 outflows from young stars are identified, indicating that the dusty molecular clumps surrounding the NGC 7000/IC 5070/W80 H II region are among the most active sites of ongoing star formation in the solar vicinity. A spectacular X-shaped outflow, MHO 3400, emerges from a young star system embedded in a dense clump more than a parsec from the ionizationmore » front associated with the Pelican Nebula (IC 5070). Suspected to be a binary, the source drives a pair of outflows with orientations differing by 80°. Each flow exhibits S-shaped symmetry and multiple shocks indicating a pulsed and precessing jet. The 'Gulf of Mexico', located south of the North America Nebula (NGC 7000), contains a dense cluster of molecular hydrogen objects (MHOs), Herbig-Haro (HH) objects, and over 300 young stellar objects (YSOs), indicating a recent burst of star formation. The largest outflow detected thus far in the North America and Pelican Nebula complex, the 1.6 parsec long MHO 3417 flow, emerges from a 500 M {sub ☉} BGPS clump and may be powered by a forming massive star. Several prominent outflows such as MHO 3427 appear to be powered by highly embedded YSOs only visible at λ > 70 μm. An 'activity index' formed by dividing the number of shocks by the mass of the cloud containing their source stars is used to estimate the relative evolutionary states of Bolocam clumps. Outflows can be used as indicators of the evolutionary state of clumps detected in millimeter and submillimeter dust continuum surveys.« less

Determination of free and total sulfur(IV) compounds in coconut water using high-resolution continuum source molecular absorption spectrometry in gas phase.

PubMed

Oliveira, Michael L; Brandao, Geovani C; de Andrade, Jailson B; Ferreira, Sergio L C

2018-03-01

This work proposes a method for the determination of free and total sulfur(IV) compounds in coconut water samples, using the high-resolution continuum source molecular absorption spectrometry. It is based on the measurement of the absorbance signal of the SO 2 gas generate, which is resultant of the addition of hydrochloric acid solution on the sample containing the sulfating agent. The sulfite bound to the organic compounds is released by the addition of sodium hydroxide solution, before the generation of the SO 2 gas. The optimization step was performed using multivariate methodology involving volume, concentration and flow rate of hydrochloric acid. This method was established by the sum of the absorbances obtained in the three lines of molecular absorption of the SO 2 gas. This strategy allowed a procedure for the determination of sulfite with limits of detection and quantification of 0.36 and 1.21mgL -1 (for a sample volume of 10mL) and precision expressed as relative standard deviation of 5.4% and 6.4% for a coconut water sample containing 38.13 and 54.58mgL -1 of free and total sulfite, respectively. The method was applied for analyzing five coconut water samples from Salvador city, Brazil. The average contents varied from 13.0 to 55.4mgL -1 for free sulfite and from 24.7 to 66.9mgL -1 for total sulfur(IV) compounds. The samples were also analyzed employing the Ripper´s procedure, which is a reference method for the quantification of this additive. A statistical test at 95% confidence level demonstrated that there is no significant difference between the results obtained by the two methods. Copyright © 2017 Elsevier B.V. All rights reserved.

Polymer Fluid Dynamics: Continuum and Molecular Approaches.

PubMed

Bird, R B; Giacomin, A J

2016-06-07

To solve problems in polymer fluid dynamics, one needs the equations of continuity, motion, and energy. The last two equations contain the stress tensor and the heat-flux vector for the material. There are two ways to formulate the stress tensor: (a) One can write a continuum expression for the stress tensor in terms of kinematic tensors, or (b) one can select a molecular model that represents the polymer molecule and then develop an expression for the stress tensor from kinetic theory. The advantage of the kinetic theory approach is that one gets information about the relation between the molecular structure of the polymers and the rheological properties. We restrict the discussion primarily to the simplest stress tensor expressions or constitutive equations containing from two to four adjustable parameters, although we do indicate how these formulations may be extended to give more complicated expressions. We also explore how these simplest expressions are recovered as special cases of a more general framework, the Oldroyd 8-constant model. Studying the simplest models allows us to discover which types of empiricisms or molecular models seem to be worth investigating further. We also explore equivalences between continuum and molecular approaches. We restrict the discussion to several types of simple flows, such as shearing flows and extensional flows, which are of greatest importance in industrial operations. Furthermore, if these simple flows cannot be well described by continuum or molecular models, then it is not necessary to lavish time and energy to apply them to more complex flow problems.

STATCONT: A statistical continuum level determination method for line-rich sources

NASA Astrophysics Data System (ADS)

Sánchez-Monge, Á.; Schilke, P.; Ginsburg, A.; Cesaroni, R.; Schmiedeke, A.

2018-01-01

STATCONT is a python-based tool designed to determine the continuum emission level in spectral data, in particular for sources with a line-rich spectrum. The tool inspects the intensity distribution of a given spectrum and automatically determines the continuum level by using different statistical approaches. The different methods included in STATCONT are tested against synthetic data. We conclude that the sigma-clipping algorithm provides the most accurate continuum level determination, together with information on the uncertainty in its determination. This uncertainty can be used to correct the final continuum emission level, resulting in the here called `corrected sigma-clipping method' or c-SCM. The c-SCM has been tested against more than 750 different synthetic spectra reproducing typical conditions found towards astronomical sources. The continuum level is determined with a discrepancy of less than 1% in 50% of the cases, and less than 5% in 90% of the cases, provided at least 10% of the channels are line free. The main products of STATCONT are the continuum emission level, together with a conservative value of its uncertainty, and datacubes containing only spectral line emission, i.e., continuum-subtracted datacubes. STATCONT also includes the option to estimate the spectral index, when different files covering different frequency ranges are provided.

Ranges of Applicability for the Continuum-beam Model in the Constitutive Analysis of Carbon Nanotubes: Nanotubes or Nano-beams?

NASA Technical Reports Server (NTRS)

Harik, Vasyl Michael; Bushnell, Dennis M. (Technical Monitor)

2001-01-01

Ranges of validity for the continuum-beam model, the length-scale effects and continuum assumptions are analyzed in the framework of scaling analysis of NT structure. Two coupled criteria for the applicability of the continuum model are presented. Scaling analysis of NT buckling and geometric parameters (e.g., diameter and length) is carried out to determine the key non-dimensional parameters that control the buckling strains and modes of NT buckling. A model applicability map, which represents two classes of NTs, is constructed in the space of non-dimensional parameters. In an analogy with continuum mechanics, a mechanical law of geometric similitude is presented for two classes of beam-like NTs having different geometries. Expressions for the critical buckling loads and strains are tailored for the distinct groups of NTs and compared with the data provided by the molecular dynamics simulations. Implications for molecular dynamics simulations and the NT-based scanning probes are discussed.

An atomistic-continuum hybrid simulation of fluid flows over superhydrophobic surfaces

PubMed Central

Li, Qiang; He, Guo-Wei

2009-01-01

Recent experiments have found that slip length could be as large as on the order of 1 μm for fluid flows over superhydrophobic surfaces. Superhydrophobic surfaces can be achieved by patterning roughness on hydrophobic surfaces. In the present paper, an atomistic-continuum hybrid approach is developed to simulate the Couette flows over superhydrophobic surfaces, in which a molecular dynamics simulation is used in a small region near the superhydrophobic surface where the continuum assumption is not valid and the Navier-Stokes equations are used in a large region for bulk flows where the continuum assumption does hold. These two descriptions are coupled using the dynamic coupling model in the overlap region to ensure momentum continuity. The hybrid simulation predicts a superhydrophobic state with large slip lengths, which cannot be obtained by molecular dynamics simulation alone. PMID:19693344

A comparison of laser ablation-inductively coupled plasma-mass spectrometry and high-resolution continuum source graphite furnace molecular absorption spectrometry for the direct determination of bromine in polymers

NASA Astrophysics Data System (ADS)

de Gois, Jefferson S.; Van Malderen, Stijn J. M.; Cadorim, Heloisa R.; Welz, Bernhard; Vanhaecke, Frank

2017-06-01

This work describes the development and comparison of two methods for the direct determination of Br in polymer samples via solid sampling, one using laser ablation-inductively coupled plasma-mass spectrometry (LA-ICP-MS) and the other using high-resolution continuum source graphite furnace molecular absorption spectrometry with direct solid sample analysis (HR-CS SS-GF MAS). The methods were optimized and their accuracy was evaluated by comparing the results obtained for 6 polymeric certified reference materials (CRMs) with the corresponding certified values. For Br determination with LA-ICP-MS, the 79Br+ signal could be monitored interference-free. For Br determination via HR-CS SS-GF MAS, the CaBr molecule was monitored at 625.315 nm with integration of the central pixel ± 1. Bromine quantification by LA-ICP-MS was performed via external calibration against a single CRM while using the 12C+ signal as an internal standard. With HR-CS SS-GF MAS, Br quantification could be accomplished using external calibration against aqueous standard solutions. Except for one LA-ICP-MS result, the concentrations obtained with both techniques were in agreement with the certified values within the experimental uncertainty as evidenced using a t-test (95% confidence level). The limit of quantification was determined to be 100 μg g- 1 Br for LA-ICP-MS and 10 μg g- 1 Br for HR-CS SS-GF MAS.

Millimetre-wave emission from an intermediate-mass black hole candidate in the Milky Way

NASA Astrophysics Data System (ADS)

Oka, Tomoharu; Tsujimoto, Shiho; Iwata, Yuhei; Nomura, Mariko; Takekawa, Shunya

2017-10-01

It is widely accepted that black holes with masses greater than a million solar masses (M⊙) lurk at the centres of massive galaxies. The origins of such `supermassive' black holes (SMBHs) remain unknown1, although those of stellar-mass black holes are well understood. One possible scenario is that intermediate-mass black holes (IMBHs), which are formed by the runaway coalescence of stars in young compact star clusters2, merge at the centre of a galaxy to form a SMBH3. Although many candidates for IMBHs have been proposed, none is accepted as definitive. Recently, we discovered a peculiar molecular cloud, CO-0.40-0.22, with an extremely broad velocity width, near the centre of our Milky Way galaxy. Based on the careful analysis of gas kinematics, we concluded that a compact object with a mass of about 105M⊙ is lurking in this cloud4. Here we report the detection of a point-like continuum source as well as a compact gas clump near the centre of CO-0.40-0.22. This point-like continuum source (CO-0.40-0.22*) has a wide-band spectrum consistent with 1/500 of the Galactic SMBH (Sgr A*) in luminosity. Numerical simulations around a point-like massive object reproduce the kinematics of dense molecular gas well, which suggests that CO-0.40-0.22* is one of the most promising candidates for an intermediate-mass black hole.

IRAS 21391 + 5802 - A study in intermediate mass star formation

NASA Technical Reports Server (NTRS)

Wilking, Bruce; Mundy, Lee; Mcmullin, Joseph; Hezel, Thomas; Keene, Jocelyn

1993-01-01

We present infrared and millimeter wavelength observations of the cold IRAS source 21391 + 5802 and its associated molecular core. Infrared observations at lambda = 3.5 microns reveal a heavily obscured, central point source which is coincident with a compact lambda = 2.7 mm continuum and C18O emission region. The source radiates about 310 solar luminosities, primarily at FIR wavelengths, suggesting that it is a young stellar object of intermediate mass. The steeply rising spectral energy distribution and the large fraction of the system mass residing in circumstellar material imply that IRAS 21391 + 5802 is in an early stage of evolution. The inferred dust temperature indicates a temperature gradient in the core. A comprehensive model for the surrounding core of dust and gas is devised to match the observed dust continuum emission and multitransition CS emission from this and previous studies. We find a r exp -1.5 +/- 0.2 density gradient consistent with that of a gravitationally evolved core and a total core mass of 380 solar masses. The observed dust emission is most consistent with a lambda exp -1.5 - lambda exp -2 dust emissivity law; for a lambda exp -2 law, the data are best fit by a mass opacity coefficient of 3.6 x 10 exp -3 sq cm/g at lambda = 1.25 mm.

Polarizable Molecular Dynamics in a Polarizable Continuum Solvent

PubMed Central

Lipparini, Filippo; Lagardère, Louis; Raynaud, Christophe; Stamm, Benjamin; Cancès, Eric; Mennucci, Benedetta; Schnieders, Michael; Ren, Pengyu; Maday, Yvon; Piquemal, Jean-Philip

2015-01-01

We present for the first time scalable polarizable molecular dynamics (MD) simulations within a polarizable continuum solvent with molecular shape cavities and exact solution of the mutual polarization. The key ingredients are a very efficient algorithm for solving the equations associated with the polarizable continuum, in particular, the domain decomposition Conductor-like Screening Model (ddCOSMO), a rigorous coupling of the continuum with the polarizable force field achieved through a robust variational formulation and an effective strategy to solve the coupled equations. The coupling of ddCOSMO with non variational force fields, including AMOEBA, is also addressed. The MD simulations are feasible, for real life systems, on standard cluster nodes; a scalable parallel implementation allows for further speed up in the context of a newly developed module in Tinker, named Tinker-HP. NVE simulations are stable and long term energy conservation can be achieved. This paper is focused on the methodological developments, on the analysis of the algorithm and on the stability of the simulations; a proof-of-concept application is also presented to attest the possibilities of this newly developed technique. PMID:26516318

Quiescent Giant Molecular Cloud Cores in the Galactic Center

NASA Technical Reports Server (NTRS)

Lis, D. C.; Serabyn, E.; Zylka, R.; Li, Y.

2000-01-01

We have used the Long Wavelength Spectrometer (LWS) aboard the Infrared Space Observatory (ISO) to map the far-infrared continuum emission (45-175 micrometer) toward several massive Giant Molecular Cloud (GMC) cores located near the Galactic center. The observed far-infrared and submillimeter spectral energy distributions imply low temperatures (approx. 15 - 22 K) for the bulk of the dust in all the sources, consistent with external heating by the diffuse ISRF and suggest that these GMCs do not harbor high- mass star-formation sites, in spite of their large molecular mass. Observations of FIR atomic fine structure lines of C(sub II) and O(sub I) indicate an ISRF enhancement of approx. 10(exp 3) in the region. Through continuum radiative transfer modeling we show that this radiation field strength is in agreement with the observed FIR and submillimeter spectral energy distributions, assuming primarily external heating of the dust with only limited internal luminosity (approx. 2 x 10(exp 5) solar luminosity). Spectroscopic observations of millimeter-wave transitions of H2CO, CS, and C-34S carried out with the Caltech Submillimeter Observatory (CSO) and the Institut de Radio Astronomie Millimetrique (IRAM) 30-meter telescope indicate a gas temperature of approx. 80 K, significantly higher than the dust temperatures, and density of approx. 1 x 10(exp 5)/cc in GCM0.25 + 0.01, the brightest submillimeter source in the region. We suggest that shocks caused by cloud collisions in the turbulent interstellar medium in the Galactic center region are responsible for heating the molecular gas. This conclusion is supported by the presence of wide-spread emission from molecules such as SiO, SO, and CH3OH, which are considered good shock tracers. We also suggest that the GMCs studied here are representative of the "typical", pre-starforming cloud population in the Galactic center.

Computational modeling of the effective Young's modulus values of fullerene molecules: a combined molecular dynamics simulation and continuum shell model.

PubMed

Ghavanloo, Esmaeal; Izadi, Razie; Nayebi, Ali

2018-02-28

Estimating the Young's modulus of a structure in the nanometer size range is a difficult task. The reliable determination of this parameter is, however, important in both basic and applied research. In this study, by combining molecular dynamics (MD) simulations and continuum shell theory, we designed a new approach to determining the Young's modulus values of different spherical fullerenes. The results indicate that the Young's modulus values of fullerene molecules decrease nonlinearly with increasing molecule size and understandably tend to the Young's modulus of an ideal flat graphene sheet at large molecular radii. To the best of our knowledge, this is first time that a combined atomistic-continuum method which can predict the Young's modulus values of fullerene molecules with high precision has been reported.

The ALMA early science view of FUor/EXor objects - V. Continuum disc masses and sizes

NASA Astrophysics Data System (ADS)

Cieza, Lucas A.; Ruíz-Rodríguez, Dary; Perez, Sebastian; Casassus, Simon; Williams, Jonathan P.; Zurlo, Alice; Principe, David A.; Hales, Antonio; Prieto, Jose L.; Tobin, John J.; Zhu, Zhaohuan; Marino, Sebastian

2018-03-01

Low-mass stars build a significant fraction of their total mass during short outbursts of enhanced accretion known as FUor and EXor outbursts. FUor objects are characterized by a sudden brightening of ˜5 mag at visible wavelengths within 1 yr and remain bright for decades. EXor objects have lower amplitude outbursts on shorter time-scales. Here we discuss a 1.3 mm Atacama Large Millimeter/submillimeter Array (ALMA) mini-survey of eight outbursting sources (three FUors, four EXors, and the borderline object V1647 Ori) in the Orion Molecular Cloud. While previous papers in this series discuss the remarkable molecular outflows observed in the three FUor objects and V1647 Ori, here we focus on the continuum data and the differences and similarities between the FUor and EXor populations. We find that FUor discs are significantly more massive (˜80-600 MJup) than the EXor objects (˜0.5-40 MJup). We also report that the EXor sources lack the prominent outflows seen in the FUor population. Even though our sample is small, the large differences in disc masses and outflow activity suggest that the two types of objects represent different evolutionary stages. The FUor sources seem to be rather compact (Rc < 20-40 au) and to have a smaller characteristic radius for a given disc mass when compared to T Tauri stars. V1118 Ori, the only known close binary system in our sample, is shown to host a disc around each one of the stellar components. The disc around HBC 494 is asymmetric, hinting at a structure in the outer disc or the presence of a second disc.

Orion Aerodynamics for Hypersonic Free Molecular to Continuum Conditions

NASA Technical Reports Server (NTRS)

Moss, James N.; Greene, Francis A.; Boyles, Katie A.

2006-01-01

Numerical simulations are performed for the Orion Crew Module, previously known as the Crew Exploration Vehicle (CEV) Command Module, to characterize its aerodynamics during the high altitude portion of its reentry into the Earth's atmosphere, that is, from free molecular to continuum hypersonic conditions. The focus is on flow conditions similar to those that the Orion Crew Module would experience during a return from the International Space Station. The bulk of the calculations are performed with two direct simulation Monte Carlo (DSMC) codes, and these data are anchored with results from both free molecular and Navier-Stokes calculations. Results for aerodynamic forces and moments are presented that demonstrate their sensitivity to rarefaction, that is, for free molecular to continuum conditions (Knudsen numbers of 111 to 0.0003). Also included are aerodynamic data as a function of angle of attack for different levels of rarefaction and results that demonstrate the aerodynamic sensitivity of the Orion CM to a range of reentry velocities (7.6 to 15 km/s).

Peridynamics with LAMMPS : a user guide.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lehoucq, Richard B.; Silling, Stewart Andrew; Plimpton, Steven James

2008-01-01

Peridynamics is a nonlocal formulation of continuum mechanics. The discrete peridynamic model has the same computational structure as a molecular dynamic model. This document details the implementation of a discrete peridynamic model within the LAMMPS molecular dynamic code. This document provides a brief overview of the peridynamic model of a continuum, then discusses how the peridynamic model is discretized, and overviews the LAMMPS implementation. A nontrivial example problem is also included.

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids.

PubMed

Dahlberg, Jerry; Tkacik, Peter T; Mullany, Brigid; Fleischhauer, Eric; Shahinian, Hossein; Azimi, Farzad; Navare, Jayesh; Owen, Spencer; Bisel, Tucker; Martin, Tony; Sholar, Jodie; Keanini, Russell G

2017-12-04

An analog, macroscopic method for studying molecular-scale hydrodynamic processes in dense gases and liquids is described. The technique applies a standard fluid dynamic diagnostic, particle image velocimetry (PIV), to measure: i) velocities of individual particles (grains), extant on short, grain-collision time-scales, ii) velocities of systems of particles, on both short collision-time- and long, continuum-flow-time-scales, iii) collective hydrodynamic modes known to exist in dense molecular fluids, and iv) short- and long-time-scale velocity autocorrelation functions, central to understanding particle-scale dynamics in strongly interacting, dense fluid systems. The basic system is composed of an imaging system, light source, vibrational sensors, vibrational system with a known media, and PIV and analysis software. Required experimental measurements and an outline of the theoretical tools needed when using the analog technique to study molecular-scale hydrodynamic processes are highlighted. The proposed technique provides a relatively straightforward alternative to photonic and neutron beam scattering methods traditionally used in molecular hydrodynamic studies.

Photodissociation of ultracold diatomic strontium molecules with quantum state control.

PubMed

McDonald, M; McGuyer, B H; Apfelbeck, F; Lee, C-H; Majewska, I; Moszynski, R; Zelevinsky, T

2016-07-07

Chemical reactions at ultracold temperatures are expected to be dominated by quantum mechanical effects. Although progress towards ultracold chemistry has been made through atomic photoassociation, Feshbach resonances and bimolecular collisions, these approaches have been limited by imperfect quantum state selectivity. In particular, attaining complete control of the ground or excited continuum quantum states has remained a challenge. Here we achieve this control using photodissociation, an approach that encodes a wealth of information in the angular distribution of outgoing fragments. By photodissociating ultracold (88)Sr2 molecules with full control of the low-energy continuum, we access the quantum regime of ultracold chemistry, observing resonant and nonresonant barrier tunnelling, matter-wave interference of reaction products and forbidden reaction pathways. Our results illustrate the failure of the traditional quasiclassical model of photodissociation and instead are accurately described by a quantum mechanical model. The experimental ability to produce well-defined quantum continuum states at low energies will enable high-precision studies of long-range molecular potentials for which accurate quantum chemistry models are unavailable, and may serve as a source of entangled states and coherent matter waves for a wide range of experiments in quantum optics.

ALMA view of RX J1131-1231: Sub-kpc CO (2-1) mapping of a molecular disk in a lensed star-forming quasar host galaxy

NASA Astrophysics Data System (ADS)

Paraficz, D.; Rybak, M.; McKean, J. P.; Vegetti, S.; Sluse, D.; Courbin, F.; Stacey, H. R.; Suyu, S. H.; Dessauges-Zavadsky, M.; Fassnacht, C. D.; Koopmans, L. V. E.

2018-05-01

We present ALMA 2-mm continuum and CO (2-1) spectral line imaging of the gravitationally lensed z = 0.654 star-forming/quasar composite RX J1131-1231 at 240-400 mas angular resolution. The continuum emission is found to be compact and coincident with the optical emission, whereas the molecular gas forms a complete Einstein ring, which shows strong differential magnification. The de-lensed source structure is determined on 400-parsec-scales resolution using a Bayesian pixelated visibility-fitting lens modelling technique. The reconstructed molecular gas velocity-field is consistent with a large rotating disk with a major-axis FWHM 9.4 kpc at an inclination angle of i = 54° and with a maximum rotational velocity of 280 km s-1. From dynamical model fitting we find an enclosed mass within 5 kpc of M(r < 5 kpc) = (1.46 ± 0.31) × 1011 M⊙. The molecular gas distribution is highly structured, with clumps that are co-incident with higher gas velocity dispersion regions (40-50 km s-1) and with the intensity peaks in the optical emission, which are associated with sites of on-going turbulent star-formation. The peak in the CO (2-1) distribution is not co-incident with the AGN, where there is a paucity of molecular gas emission, possibly due to radiative feedback from the central engine. The intrinsic molecular gas luminosity is L'CO = 1.2 ± 0.3 × 1010 K km s-1 pc2 and the inferred gas mass is MH2 = 8.3 ± 3.0 × 1010 M⊙, which given the dynamical mass of the system is consistent with a CO-H2 conversion factor of α = 5.5 ± 2.0 M⊙ (K km s-1 pc2)-1. This suggests that the star-formation efficiency is dependent on the host galaxy morphology as opposed to the nature of the AGN. The far-infrared continuum spectral energy distribution shows evidence for heated dust, equivalent to an obscured star-formation rate of SFR = 69-25+41 × (7.3/μIR) M⊙ yr-1, which demonstrates the composite star-forming and AGN nature of this system.

Continuum Mean-Field Theories for Molecular Fluids, and Their Validity at the Nanoscale

NASA Astrophysics Data System (ADS)

Hanna, C. B.; Peyronel, F.; MacDougall, C.; Marangoni, A.; Pink, D. A.; AFMNet-NCE Collaboration

2011-03-01

We present a calculation of the physical properties of solid triglyceride particles dispersed in an oil phase, using atomic- scale molecular dynamics. Significant equilibrium density oscillations in the oil appear when the interparticle distance, d , becomes sufficiently small, with a global minimum in the free energy found at d ~ 1.4 nm. We compare the simulation values of the Hamaker coefficient with those of models which assume that the oil is a homogeneous continuum: (i) Lifshitz theory, (ii) the Fractal Model, and (iii) a Lennard-Jones 6-12 potential model. The last-named yields a minimum in the free energy at d ~ 0.26 nm. We conclude that, at the nanoscale, continuum Lifshitz theory and other continuum mean-field theories based on the assumption of homogeneous fluid density can lead to erroneous conclusions. CBH supported by NSF DMR-0906618. DAP supported by NSERC. This work supported by AFMNet-NCE.

Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation.

PubMed

Lipparini, Filippo; Barone, Vincenzo

2011-11-08

We present a combined fluctuating charges-polarizable continuum model approach to describe molecules in solution. Both static and dynamic approaches are discussed: analytical first and second derivatives are shown as well as an extended lagrangian for molecular dynamics simluations. In particular, we use the polarizable continuum model to provide nonperiodic boundary conditions for molecular dynamics simulations of aqueous solutions. The extended lagrangian method is extensively discussed, with specific reference to the fluctuating charge model, from a numerical point of view by means of several examples, and a rationalization of the behavior found is presented. Several prototypical applications are shown, especially regarding solvation of ions and polar molecules in water.

IRAS and the Boston University Arecibo Galactic H I Survey: A catalog of cloud properties

NASA Technical Reports Server (NTRS)

Bania, Thomas M.

1992-01-01

The Infrared Astronomy Satellite (IRAS) Galactic Plane Surface Brightness Images were used to identify infrared emission associated with cool, diffuse H I clouds detected by the Boston University-Arecibo Galactic H I Survey. These clouds are associated with galactic star clusters, H II regions, and molecular clouds. Using emission-absorption experiments toward galactic H II regions, we determined the H I properties of cool H I clouds seen in absorption against the thermal continuum, including their kinematic distances. Correlations were then made between IRAS sources and these H II regions, thus some of the spatial confusion associated with the IRAS fields near the galactic plane was resolved since the distances to these sources was known. Because we can also correlate the BU-Arecibo clouds with existing CO surveys, these results will allow us to determine the intrinsic properties of the gas (neutral and ionized atomic as well as molecular) and dust for interstellar clouds in the inner galaxy. For the IRAS-identified H II region sample, we have established the far infrared (FIR) luminosities and galactic distribution of these sources.

The energetics and mass structure of regions of star formation: S201

NASA Technical Reports Server (NTRS)

Thronson, H. A., Jr.; Smith, H. A.; Lada, C. J.; Glaccum, W.; Harper, D. A.; Loewenstein, R. F.; Smith, J.

1984-01-01

Theoretical predictions about dust and gas in star forming regions are tested by observing a 4 arcmin region surrounding the radio continuum source in 5201. The object was mapped in two far infrared wavelengths and found to show significant extended emission. Under the assumption that the molecular gas is heated solely via thermal coupling with the dust, the volume density was mapped in 5201. The ratios of infrared optical depth to CO column density were calculated for a number of positions in the source. Near the center of the cloud the values are found to be in good agreement with other determinations for regions with lower column density. In addition, the observations suggest significant molecular destruction in the outer parts of the object. Current models of gas heating were used to calculate a strong limit for the radius of the far infrared emitting grains, equal to or less than 0.15 micron. Grains of about this size are required by the observation of high temperature (T equal to or greater than 20 K) gas in many sources.

Imaging the cold molecular gas in SDSS J1148 + 5251 at z = 6.4

NASA Astrophysics Data System (ADS)

Stefan, Irina I.; Carilli, Chris L.; Wagg, Jeff; Walter, Fabian; Riechers, Dominik A.; Bertoldi, Frank; Green, David A.; Fan, Xiaohui; Menten, Karl; Wang, Ran

2015-08-01

We present Karl G. Jansky Very Large Array (VLA) observations of the CO (J = 2 → 1) line emission towards the z = 6.419 quasar SDSS J114816.64 + 525150.3 (J1148 + 5251). The molecular gas is found to be marginally resolved with a major axis of 0.9 arcsec (consistent with previous size measurements of the CO (J = 7 → 6) emission). We observe tentative evidence for extended line emission towards the south-west on a scale of ˜1.4 arcsec, but this is only detected at 3.3σ significance and should be confirmed. The position of the molecular emission region is in excellent agreement with previous detections of low-frequency radio continuum emission as well as [C II] line and thermal dust continuum emission. These CO (J = 2 → 1) observations provide an anchor for the low-excitation part of the molecular line spectral energy distribution. We find no evidence for extended low-excitation component, neither in the spectral line energy distribution nor the image. We fit a single kinetic gas temperature model of 50 K. We revisit the gas and dynamical masses in light of this new detection of a low-order transition of CO, and confirm previous findings that there is no extended reservoir of cold molecular gas in J1148 + 5251, and that the source departs substantially from the low-z relationship between black hole mass and bulge mass. Hence, the characteristics of J1148 + 5251 at z = 6.419 are very similar to z ˜ 2 quasars, in the lack of a diffuse cold gas reservoir and kpc-size compactness of the star-forming region.

Early Science with the Large Millimeter Telescope: observations of dust continuum and CO emission lines of cluster-lensed submillimetre galaxies at z=2.0-4.7

NASA Astrophysics Data System (ADS)

Zavala, J. A.; Yun, M. S.; Aretxaga, I.; Hughes, D. H.; Wilson, G. W.; Geach, J. E.; Egami, E.; Gurwell, M. A.; Wilner, D. J.; Smail, Ian; Blain, A. W.; Chapman, S. C.; Coppin, K. E. K.; Dessauges-Zavadsky, M.; Edge, A. C.; Montaña, A.; Nakajima, K.; Rawle, T. D.; Sánchez-Argüelles, D.; Swinbank, A. M.; Webb, T. M. A.; Zeballos, M.

2015-09-01

We present Early Science observations with the Large Millimeter Telescope, AzTEC 1.1 mm continuum images and wide bandwidth spectra (73-111 GHz) acquired with the Redshift Search Receiver, towards four bright lensed submillimetre galaxies identified through the Herschel Lensing Survey-snapshot and the Submillimetre Common-User Bolometer Array-2 Cluster Snapshot Survey. This pilot project studies the star formation history and the physical properties of the molecular gas and dust content of the highest redshift galaxies identified through the benefits of gravitational magnification. We robustly detect dust continuum emission for the full sample and CO emission lines for three of the targets. We find that one source shows spectroscopic multiplicity and is a blend of three galaxies at different redshifts (z = 2.040, 3.252, and 4.680), reminiscent of previous high-resolution imaging follow-up of unlensed submillimetre galaxies, but with a completely different search method, that confirm recent theoretical predictions of physically unassociated blended galaxies. Identifying the detected lines as 12CO (Jup = 2-5) we derive spectroscopic redshifts, molecular gas masses, and dust masses from the continuum emission. The mean H2 gas mass of the full sample is (2.0 ± 0.2) × 1011 M⊙/μ, and the mean dust mass is (2.0 ± 0.2) × 109 M⊙/μ, where μ ≈ 2-5 is the expected lens amplification. Using these independent estimations we infer a gas-to-dust ratio of δGDR ≈ 55-75, in agreement with other measurements of submillimetre galaxies. Our magnified high-luminosity galaxies fall on the same locus as other high-redshift submillimetre galaxies, extending the L^' }_CO-LFIR correlation observed for local luminous and ultraluminous infrared galaxies to higher far-infrared and CO luminosities.

Complex molecules in Sagittarius B2(N): The importance of grain chemistry

NASA Technical Reports Server (NTRS)

Miao, Yanti; Mehringer, David M.; Kuan, Yi-Jheng; Snyder, Lewis E.

1995-01-01

The complex molecules vinyl cyanide (CH2CHCN), methyl formate (HCOOCH3), and ethyl cyanide (CH3CH2CN) were observed in the Sgr B2 star-forming region with the BIMA millimeter wavelength array. A region with diameter less than 0.1 pc toward the Sgr B2(N) molecular core is found to be the major source of these molecules. Also, this source is coincident with continuum emission from dust and a center of H2O maser activity. Ultracompact (UC) H 11 regions are located within 0.1 pc. Strikingly, none of these molecules is detected toward Sgr B2(M), a core located 1 minute south of Sgr B2(N). The existence of complex molecules, a large mass of dust, high-velocity H2O masers, and UC H 11 regions strongly suggests that the Sgr B2(N) region has just begun to form stars, while the absence of strong dust emission and large molecules suggests Sgr B2(M) is more evolved. The detection of large molecules coincident with continuum emission from dust supports the idea found in current chemical models that grain chemistry is of crucial importance for the formation of these molecules.

1.4 GHz continuum sources in the Cancer cluster

NASA Technical Reports Server (NTRS)

Salpeter, E. E.; Dickey, J. M.

1987-01-01

Results of 1.4-GHz continuum observations are presented for 11 VLA fields, using the D-configuration, which contain the A group of the Cnc cluster (CC). Sixteen Zwicky spiral galaxies in the CC were detected, but no ellipticals, confirming the finding that spiral galaxies with close companions tend to have enhanced radio emission. Over 200 continuum sources beyond the CC are tabulated. The spectral index (relative to 610 MHz) is given for many of the sources, including some of the Zwicky galaxies. There is a suggestion for a nonuniform number surface-density distribution of the sources, not correlated with the CC. Possible predictions of such nonuniformities, from assumptions on 'super-superclusters', are discussed.

Different evolutionary stages in massive star formation. Centimeter continuum and H2O maser emission with ATCA

NASA Astrophysics Data System (ADS)

Sánchez-Monge, Á.; Beltrán, M. T.; Cesaroni, R.; Fontani, F.; Brand, J.; Molinari, S.; Testi, L.; Burton, M.

2013-02-01

Aims: We present Australia Telescope Compact Array (ATCA) observations of the H2O maser line and radio continuum at 18.0 GHz and 22.8 GHz toward a sample of 192 massive star-forming regions containing several clumps already imaged at 1.2 mm. The main aim of this study is to investigate the water maser and centimeter continuum emission (that likely traces thermal free-free emission) in sources at different evolutionary stages, using evolutionary classifications previously published. Methods: We used the recently comissioned Compact Array Broadband Backend (CABB) at ATCA that obtains images with ~20'' resolution in the 1.3 cm continuum and H2O maser emission in all targets. For the evolutionary analysis of the sources we used millimeter continuum emission from the literature and the infrared emission from the MSX Point Source Catalog. Results: We detect centimeter continuum emission in 88% of the observed fields with a typical rms noise level of 0.45 mJy beam-1. Most of the fields show a single radio continuum source, while in 20% of them we identify multiple components. A total of 214 cm continuum sources have been identified, that likely trace optically thin H ii regions, with physical parameters typical of both extended and compact H ii regions. Water maser emission was detected in 41% of the regions, resulting in a total of 85 distinct components. The low angular (~20'') and spectral (~14 km s-1) resolutions do not allow a proper analysis of the water maser emission, but suffice to investigate its association with the continuum sources. We have also studied the detection rate of H ii regions in the two types of IRAS sources defined in the literature on the basis of the IRAS colors: High and Low. No significant differences are found, with high detection rates (>90%) for both High and Low sources. Conclusions: We classify the millimeter and infrared sources in our fields in three evolutionary stages following the scheme presented previously: (Type 1) millimeter-only sources, (Type 2) millimeter plus infrared sources, (Type 3) infrared-only sources. We find that H ii regions are mainly associated with Type 2 and Type 3 objects, confirming that these are more evolved than Type 1 sources. The H ii regions associated with Type 3 sources are slightly less dense and larger in size than those associated with Type 2 sources, as expected if the H ii region expands as it evolves, and Type 3 objects are older than Type 2 objects. The maser emission is mostly found to be associated with Type 1 and Type 2 sources, with a higher detection rate toward Type 2, consistent with the results of the literature. Finally, our results on H ii region and H2O maser association with different evolutionary types confirm the evolutionary classification proposed previously. Appendices are available in electronic form at http://www.aanda.orgTables 3-5, 7-9 are only, and Table 1 is also available at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/550/A21

SHOCKED AND SCORCHED: THE TAIL OF A TADPOLE IN AN INTERSTELLAR POND

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sahai, R.; Morris, M. R.; Claussen, M. J., E-mail: raghvendra.sahai@jpl.nasa.gov

2012-05-20

We report multi-wavelength observations of the far-infrared source IRAS 20324+4057, including high-resolution optical imaging with the Hubble Space Telescope, and ground-based near-infrared, millimeter-wave and radio observations. These data show an extended, limb-brightened, tadpole-shaped nebula with a bright, compact, cometary nebula located inside the tadpole head. Our molecular line observations indicate that the Tadpole is predominantly molecular with a total gas mass exceeding 3.7 M{sub Sun }. Our radio continuum imaging and archival Spitzer IRAC images show the presence of additional tadpole-shaped objects in the vicinity of IRAS 20324+4057 that share a common east-west head-tail orientation: we propose that these structuresmore » are small, dense molecular cores that originated in the Cygnus cloud and are now being (1) photoevaporated by the ultraviolet radiation field of the Cyg OB2 No. 8 cluster located to the northwest; and (2) shaped by ram pressure of a distant wind source or sources located to the west, blowing ablated and photoevaporated material from their heads eastward. The ripples in the tail of the Tadpole are interpreted in terms of instabilities at the interface between the ambient wind and the dense medium of the former.« less

Far Outer Galaxy H II Regions

NASA Technical Reports Server (NTRS)

Rudolph, A. L.; deGues, E. J.; Brand, J.; Wouterloot, J. G. A.; Gross, Anthony R. (Technical Monitor)

1994-01-01

We have made a multifrequency (6, 3.6, and 2 cm), high-resolution (3"-6"), radio continuum survey of IRAS selected sources from the catalogue of Wouterloot & Brand (1989) to search for and study H II regions in the far outer Galaxy. We identified 31 sources in this catalog with well determined galactocentric distances, and with R approx.. greater than 15 kpc and L(sub FIR) approx.greater than 10(exp 4) solar luminosity, indicating the presence of high-mass star-formation. We have observed 11 of these sources with the Very Large Array (VLA). We observed the sources at 6 and 2 cm using "scaled arrays", making possible a direct and reliable comparison of the data at these two wavelengths for the determination of spectral indices. We detected a total of 12 radio sources, of which 10 have spectral indices consistent with optically-thin free-free emission from H II regions. Combined with previous VLA observations by other investigators, we have data on a total of 15 H II regions at galactocentric distances of 15 to 18.2kpc, among the most remote H II regions found in our Galaxy. The sizes of the H II regions range from approx. less than 0.10 to 2.3 pc. Using the measured fluxes and sizes, we determine the electron densities, emission measures, and excitation parameters of the H II regions, as well as the fluxes of Lyman continuum photons needed to keep the nebulae ionized. The sizes and electron densities are consistent with most of the sources detected in this survey being compact or ultracompact H II regions. Seven of the fifteen H II regions have sizes approx. less than 0.20 pc. Assuming simple pressure-driven expansion of the H II regions, these sizes indicate ages approx. less than 5 x 10(exp 4) yr, or only 1% of the lifetime of an O star, which implies an unlikely overabundance of O stars in the outer Galaxy. Thus, the large number of compact H II regions suggests that the time these regions spend in a compact phase must be much longer than their dynamical expansion times. Five of the fifteen H II regions have cometary shapes; the remainder are spherical or unresolved. Comparison of the radio continuum data with molecular line maps suggests that the cometary shape of the two H II regions in S 127 may be due to pressure confinement of the expanding ionized gas, as in the "blister" or "champagne flow" models of H II regions. Comparison of the radio continuum data with the IRAS far-infrared data indicates that the five most luminous H II regions are consistent with a single 0 or B star exciting a dust-free H II region. Subject headings: stars: formation - ISM: H II regions - ISM: individual objects: S 127 radio continuum: interstellar

Connecting the molecular scale to the continuum scale for diffusion processes in smectite-rich porous media.

PubMed

Bourg, Ian C; Sposito, Garrison

2010-03-15

In this paper, we address the manner in which the continuum-scale diffusive properties of smectite-rich porous media arise from their molecular- and pore-scale features. Our starting point is a successful model of the continuum-scale apparent diffusion coefficient for water tracers and cations, which decomposes it as a sum of pore-scale terms describing diffusion in macropore and interlayer "compartments." We then apply molecular dynamics (MD) simulations to determine molecular-scale diffusion coefficients D(interlayer) of water tracers and representative cations (Na(+), Cs(+), Sr(2+)) in Na-smectite interlayers. We find that a remarkably simple expression relates D(interlayer) to the pore-scale parameter δ(nanopore) ≤ 1, a constrictivity factor that accounts for the lower mobility in interlayers as compared to macropores: δ(nanopore) = D(interlayer)/D(0), where D(0) is the diffusion coefficient in bulk liquid water. Using this scaling expression, we can accurately predict the apparent diffusion coefficients of tracers H(2)0, Na(+), Sr(2+), and Cs(+) in compacted Na-smectite-rich materials.

MaMiCo: Software design for parallel molecular-continuum flow simulations

NASA Astrophysics Data System (ADS)

Neumann, Philipp; Flohr, Hanno; Arora, Rahul; Jarmatz, Piet; Tchipev, Nikola; Bungartz, Hans-Joachim

2016-03-01

The macro-micro-coupling tool (MaMiCo) was developed to ease the development of and modularize molecular-continuum simulations, retaining sequential and parallel performance. We demonstrate the functionality and performance of MaMiCo by coupling the spatially adaptive Lattice Boltzmann framework waLBerla with four molecular dynamics (MD) codes: the light-weight Lennard-Jones-based implementation SimpleMD, the node-level optimized software ls1 mardyn, and the community codes ESPResSo and LAMMPS. We detail interface implementations to connect each solver with MaMiCo. The coupling for each waLBerla-MD setup is validated in three-dimensional channel flow simulations which are solved by means of a state-based coupling method. We provide sequential and strong scaling measurements for the four molecular-continuum simulations. The overhead of MaMiCo is found to come at 10%-20% of the total (MD) runtime. The measurements further show that scalability of the hybrid simulations is reached on up to 500 Intel SandyBridge, and more than 1000 AMD Bulldozer compute cores.

Deformation in Metallic Glass: Connecting Atoms to Continua

NASA Astrophysics Data System (ADS)

Hinkle, Adam R.; Falk, Michael L.; Rycroft, Chris H.; Shields, Michael D.

Metallic glasses like other amorphous solids experience strain localization as the primary mode of failure. However, the development of continuum constitutive laws which provide a quantitative description of disorder and mechanical deformation remains an open challenge. Recent progress has shown the necessity of accurately capturing fluctuations in material structure, in particular the statistical changes in potential energy of the atomic constituents during the non-equilibrium process of applied shear. Here we directly cross-compare molecular dynamics shear simulations of a ZrCu glass with continuum shear transformation zone (STZ) theory representations. We present preliminary results for a methodology to coarse-grain detailed molecular dynamics data with the goal of initializing a continuum representation in the STZ theory. NSF Grants Awards 1107838, 1408685, and 0801471.

Method development for the determination of fluorine in toothpaste via molecular absorption of aluminum mono fluoride using a high-resolution continuum source nitrous oxide/acetylene flame atomic absorption spectrophotometer.

PubMed

Ozbek, Nil; Akman, Suleyman

2012-05-30

Fluorine was determined via the rotational molecular absorption line of aluminum mono fluoride (AlF) generated in C(2)H(2)/N(2)O flame at 227.4613 nm using a high-resolution continuum source flame atomic absorption spectrophotometer (HR-CS-FAAS). The effects of AlF wavelength, burner height, fuel rate (C(2)H(2)/N(2)O) and amount of Al on the accuracy, precision and sensitivity were investigated and optimized. The Al-F absorption band at 227.4613 nm was found to be the most suitable analytical line with respect to sensitivity and spectral interferences. Maximum sensitivity and a good linearity were obtained in acetylene-nitrous oxide flame at a flow rate of 210 L h(-1) and a burner height of 8mm using 3000 mg L(-1) of Al for 10-1000 mg L(-1)of F. The accuracy and precision of the method were tested by analyzing spiked samples and waste water certified reference material. The results were in good agreement with the certified and spiked amounts as well as the precision of several days during this study was satisfactory (RSD<10%). The limit of detection and characteristic concentration of the method were 5.5 mg L(-1) and 72.8 mg L(-1), respectively. Finally, the fluorine concentrations in several toothpaste samples were determined. The results found and given by the producers were not significantly different. The method was simple, fast, accurate and sensitive. Copyright © 2012 Elsevier B.V. All rights reserved.

Detection of radio continuum emission from Herbig-Haro objects 1 and 2 and from their central exciting source

NASA Technical Reports Server (NTRS)

Pravdo, S. H.; Rodriguez, L. F.; Curiel, S.; Canto, J.; Torrelles, J. M.; Becker, R. H.; Sellgren, K.

1985-01-01

The region in Orion containing HH 1 and HH 2 was observed with the VLA at 20, 6, and 2 cm on several occasions from 1981 to 1984. At lower resolution, four continuum sources were detected. Two of these sources coincide positionally with HH 1 and HH 2. At 6 cm and higher resolution, HH 1 is resolved into at least two components. The emission is probably bremsstrahlung originating in the same region where the visible line emission is produced. This is the first detection of radio continuum from classic Herbig-Haro objects. At a position closely centered between HH 1 and HH 2, an object that can be interpreted as the energy source of the system was detected. The central source spectrum is S(nu) of about nu to the alpha power, where alpha = 0.4 + or - 0.2, suggesting a stellar wind. Finally, the fourth radio continuum source coincides positionally with an H2O maser and is probably excited by an independent star. There is evidence of time variability in its radio flux. No emission was detected from the Cohen-Schwartz (1979) star at the 0.1 mJy level.

A Multiwavelength Characterization of Proto-brown-dwarf Candidates in Serpens

NASA Astrophysics Data System (ADS)

Riaz, B.; Vorobyov, E.; Harsono, D.; Caselli, P.; Tikare, K.; Gonzalez-Martin, O.

2016-11-01

We present results from a deep submillimeter survey in the Serpens Main and Serpens/G3-G6 clusters, conducted with the Submillimetre Common-User Bolometer Array (SCUBA-2) at the James Clerk Maxwell Telescope. We have combined near- and mid-infrared spectroscopy, Herschel PACS far-infrared photometry, submillimeter continuum, and molecular gas line observations, with the aim of conducting a detailed multiwavelength characterization of “proto-brown-dwarf” (proto-BD) candidates in Serpens. We have performed continuum and line radiative transfer modeling and have considered various classification schemes to understand the structure and the evolutionary stage of the system. We have identified four proto-BD candidates, of which the lowest-luminosity source has an L bol ˜ 0.05 L ⊙. Two of these candidates show characteristics consistent with Stage 0/I systems, while the other two are Stage I-T/Class Flat systems with tenuous envelopes. Our work has also revealed a ˜20% fraction of misidentified Class 0/I/Flat sources that show characteristics consistent with Class II edge-on disk systems. We have set constraints on the mass of the central object using the measured bolometric luminosities and numerical simulations of stellar evolution. Considering the available gas+dust mass reservoir and the current mass of the central source, three of these candidates are likely to evolve into BDs.

A MULTIWAVELENGTH CHARACTERIZATION OF PROTO-BROWN-DWARF CANDIDATES IN SERPENS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Riaz, B.; Caselli, P.; Vorobyov, E.

2016-11-10

We present results from a deep submillimeter survey in the Serpens Main and Serpens/G3–G6 clusters, conducted with the Submillimetre Common-User Bolometer Array (SCUBA-2) at the James Clerk Maxwell Telescope. We have combined near- and mid-infrared spectroscopy, Herschel PACS far-infrared photometry, submillimeter continuum, and molecular gas line observations, with the aim of conducting a detailed multiwavelength characterization of “proto-brown-dwarf” (proto-BD) candidates in Serpens. We have performed continuum and line radiative transfer modeling and have considered various classification schemes to understand the structure and the evolutionary stage of the system. We have identified four proto-BD candidates, of which the lowest-luminosity source hasmore » an L {sub bol} ∼ 0.05 L {sub ☉}. Two of these candidates show characteristics consistent with Stage 0/I systems, while the other two are Stage I-T/Class Flat systems with tenuous envelopes. Our work has also revealed a ∼20% fraction of misidentified Class 0/I/Flat sources that show characteristics consistent with Class II edge-on disk systems. We have set constraints on the mass of the central object using the measured bolometric luminosities and numerical simulations of stellar evolution. Considering the available gas+dust mass reservoir and the current mass of the central source, three of these candidates are likely to evolve into BDs.« less

Two chemically distinct light-absorbing pools of urban organic aerosols: A comprehensive multidimensional analysis of trends.

PubMed

Paula, Andreia S; Matos, João T V; Duarte, Regina M B O; Duarte, Armando C

2016-02-01

The chemical and light-absorption dynamics of organic aerosols (OAs), a master variable in the atmosphere, have yet to be resolved. This study uses a comprehensive multidimensional analysis approach for exploiting simultaneously the compositional changes over a molecular size continuum and associated light-absorption (ultraviolet absorbance and fluorescence) properties of two chemically distinct pools of urban OAs chromophores. Up to 45% of aerosol organic carbon (OC) is soluble in water and consists of a complex mixture of fluorescent and UV-absorbing constituents, with diverse relative abundances, hydrophobic, and molecular weight (Mw) characteristics between warm and cold periods. In contrast, the refractory alkaline-soluble OC pool (up to 18%) is represented along a similar Mw and light-absorption continuum throughout the different seasons. Results suggest that these alkaline-soluble chromophores may actually originate from primary OAs sources in the urban site. This work shows that the comprehensive multidimensional analysis method is a powerful and complementary tool for the characterization of OAs fractions. The great diversity in the chemical composition and optical properties of OAs chromophores, including both water-soluble and alkaline-soluble OC, may be an important contribution to explain the contrasting photo-reactivity and atmospheric behavior of OAs. Copyright © 2015 Elsevier Ltd. All rights reserved.

Airborne spectrophotometry of SN 1987A from 1.7 to 12.6 microns - Time history of the dust continuum and line emission

NASA Technical Reports Server (NTRS)

Wooden, Diane H.; Rank, David M.; Bregman, Jesse D.; Witteborn, Fred C.; Tielens, A. G. G. M.; Cohen, Martin; Pinto, Philip A.; Axelrod, Timothy S.

1993-01-01

Spectrophotometric observations of SN 1987A from the Kuiper Airborne Observatory are presented for five epochs at 60, 260, 415, 615, and 775 days after the explosion. The low-resolution (lambda/Delta lambda = 50-100) spectra of SN 1987A are combined with data from other wavelengths to model the continuum, subtract the continuum from the spectra to determine line strengths and reveal molecular bands, separate the atomic continuum radiation from the dust continuum, and derive constraints on the grain temperatures and optical depths. A scenario for the evolution of SN 1987A and that of the ejecta from which it arises is obtained on the basis of the analysis of the continuum emission.

Well-posed two-temperature constitutive equations for stable dense fluid shock waves using molecular dynamics and generalizations of Navier-Stokes-Fourier continuum mechanics.

PubMed

Hoover, Wm G; Hoover, Carol G

2010-04-01

Guided by molecular dynamics simulations, we generalize the Navier-Stokes-Fourier constitutive equations and the continuum motion equations to include both transverse and longitudinal temperatures. To do so we partition the contributions of the heat transfer, the work done, and the heat flux vector between the longitudinal and transverse temperatures. With shockwave boundary conditions time-dependent solutions of these equations converge to give stationary shockwave profiles. The profiles include anisotropic temperature and can be fitted to molecular dynamics results, demonstrating the utility and simplicity of a two-temperature description of far-from-equilibrium states.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, B.; Menten, K. M.; Wu, Y.

We conducted Very Large Array C-configuration observations to measure positions and luminosities of Galactic Class II 6.7 GHz methanol masers and their associated ultra-compact H ii regions. The spectral resolution was 3.90625 kHz and the continuum sensitivity reached 45 μ Jy beam{sup −1}. We mapped 372 methanol masers with peak flux densities of more than 2 Jy selected from the literature. Absolute positions have nominal uncertainties of 0.″3. In this first paper on the data analysis, we present three catalogs; the first gives information on the strongest feature of 367 methanol maser sources, and the second provides information on allmore » detected maser spots. The third catalog presents derived data of the 127 radio continuum counterparts associated with maser sources. Our detection rate of radio continuum counterparts toward methanol masers is approximately one-third. Our catalogs list properties including distance, flux density, luminosity, and the distribution in the Galactic plane. We found no significant relationship between luminosities of masers and their associated radio continuum counterparts, however, the detection rate of radio continuum emission toward maser sources increases statistically with the maser luminosities.« less

DECONVOLUTION OF IMAGES FROM BLAST 2005: INSIGHT INTO THE K3-50 AND IC 5146 STAR-FORMING REGIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roy, Arabindo; Netterfield, Calvin B.; Ade, Peter A. R.

2011-04-01

We present an implementation of the iterative flux-conserving Lucy-Richardson (L-R) deconvolution method of image restoration for maps produced by the Balloon-borne Large Aperture Submillimeter Telescope (BLAST). Compared to the direct Fourier transform method of deconvolution, the L-R operation restores images with better-controlled background noise and increases source detectability. Intermediate iterated images are useful for studying extended diffuse structures, while the later iterations truly enhance point sources to near the designed diffraction limit of the telescope. The L-R method of deconvolution is efficient in resolving compact sources in crowded regions while simultaneously conserving their respective flux densities. We have analyzed itsmore » performance and convergence extensively through simulations and cross-correlations of the deconvolved images with available high-resolution maps. We present new science results from two BLAST surveys, in the Galactic regions K3-50 and IC 5146, further demonstrating the benefits of performing this deconvolution. We have resolved three clumps within a radius of 4.'5 inside the star-forming molecular cloud containing K3-50. Combining the well-resolved dust emission map with available multi-wavelength data, we have constrained the spectral energy distributions (SEDs) of five clumps to obtain masses (M), bolometric luminosities (L), and dust temperatures (T). The L-M diagram has been used as a diagnostic tool to estimate the evolutionary stages of the clumps. There are close relationships between dust continuum emission and both 21 cm radio continuum and {sup 12}CO molecular line emission. The restored extended large-scale structures in the Northern Streamer of IC 5146 have a strong spatial correlation with both SCUBA and high-resolution extinction images. A dust temperature of 12 K has been obtained for the central filament. We report physical properties of ten compact sources, including six associated protostars, by fitting SEDs to multi-wavelength data. All of these compact sources are still quite cold (typical temperature below {approx} 16 K) and are above the critical Bonner-Ebert mass. They have associated low-power young stellar objects. Further evidence for starless clumps has also been found in the IC 5146 region.« less

Deconvolution of Images from BLAST 2005: Insight into the K3-50 and IC 5146 Star-forming Regions

NASA Astrophysics Data System (ADS)

Roy, Arabindo; Ade, Peter A. R.; Bock, James J.; Brunt, Christopher M.; Chapin, Edward L.; Devlin, Mark J.; Dicker, Simon R.; France, Kevin; Gibb, Andrew G.; Griffin, Matthew; Gundersen, Joshua O.; Halpern, Mark; Hargrave, Peter C.; Hughes, David H.; Klein, Jeff; Marsden, Gaelen; Martin, Peter G.; Mauskopf, Philip; Netterfield, Calvin B.; Olmi, Luca; Patanchon, Guillaume; Rex, Marie; Scott, Douglas; Semisch, Christopher; Truch, Matthew D. P.; Tucker, Carole; Tucker, Gregory S.; Viero, Marco P.; Wiebe, Donald V.

2011-04-01

We present an implementation of the iterative flux-conserving Lucy-Richardson (L-R) deconvolution method of image restoration for maps produced by the Balloon-borne Large Aperture Submillimeter Telescope (BLAST). Compared to the direct Fourier transform method of deconvolution, the L-R operation restores images with better-controlled background noise and increases source detectability. Intermediate iterated images are useful for studying extended diffuse structures, while the later iterations truly enhance point sources to near the designed diffraction limit of the telescope. The L-R method of deconvolution is efficient in resolving compact sources in crowded regions while simultaneously conserving their respective flux densities. We have analyzed its performance and convergence extensively through simulations and cross-correlations of the deconvolved images with available high-resolution maps. We present new science results from two BLAST surveys, in the Galactic regions K3-50 and IC 5146, further demonstrating the benefits of performing this deconvolution. We have resolved three clumps within a radius of 4farcm5 inside the star-forming molecular cloud containing K3-50. Combining the well-resolved dust emission map with available multi-wavelength data, we have constrained the spectral energy distributions (SEDs) of five clumps to obtain masses (M), bolometric luminosities (L), and dust temperatures (T). The L-M diagram has been used as a diagnostic tool to estimate the evolutionary stages of the clumps. There are close relationships between dust continuum emission and both 21 cm radio continuum and 12CO molecular line emission. The restored extended large-scale structures in the Northern Streamer of IC 5146 have a strong spatial correlation with both SCUBA and high-resolution extinction images. A dust temperature of 12 K has been obtained for the central filament. We report physical properties of ten compact sources, including six associated protostars, by fitting SEDs to multi-wavelength data. All of these compact sources are still quite cold (typical temperature below ~ 16 K) and are above the critical Bonner-Ebert mass. They have associated low-power young stellar objects. Further evidence for starless clumps has also been found in the IC 5146 region.

A multi-wavelength analysis of the diffuse H II region G25.8700+0.1350

NASA Astrophysics Data System (ADS)

Cichowolski, S.; Duronea, N. U.; Suad, L. A.; Reynoso, E. M.; Dorda, R.

2018-02-01

We present a multi-wavelength investigation of the H II region G25.8700+0.1350, located in the inner part of the Galaxy. In radio continuum emission, the region is seen as a bright arc-shaped structure. An analysis of the H I line suggests that G25.8700+0.1350 lies at a distance of 6.5 kpc. The ionized gas is bordered by a photodissociation region, which is encircled by a molecular structure where four molecular clumps are detected. At infrared wavelengths, the region is also very conspicuous. Given the high level of visual absorption in the region, the exciting stars should be searched for in the infrared band. In this context, we found in the literature one Wolf-Rayet and one red supergiant, which, together with 37 2MASS sources that are candidate O-type stars, could be related to the origin of G25.8700+0.1350. Finally, as expanding H II regions are hypothesized to trigger star formation, we used different infrared point source catalogues to search for young stellar object candidates (cYSOs). A total of 45 cYSOs were identified projected on to the molecular clouds.

The near-infrared structure and spectra of the bipolar nebulae M2-9 and AFGL 2688: The role of ultraviolet pumping and shocks in molecular hydrogen excitation

NASA Technical Reports Server (NTRS)

Hora, Joseph L.; Latter, William B.

1994-01-01

High-resolution near-infrared images and moderate resolution spectra were obtained of the bipolar nebulae M2-9 and AFGL 2688. The ability to spatially and spectrally resolve the various components of the nebulae has proved to be important in determining their physical structure and characteristics. In M2-9, the lobes are found to have a double-shell structure. The inner shell is dominated by emission from hydrogen recombination lines, and the outer shell is primarily emission from H2 lines in teh 2-2.5 micron region. Analysis of H2 line ratios indicates that the H2 emission is radiatively excited. A well-resolved photodissociation region is observed in the lobes. The spectrum of the central source is dominated by H recombination lines and a strong continuum rising toward longer wavelengths consistent with a T = 795 K blackbody. Also present are lines of He I and Fe II. In contrast, the N knot and E lobe of M2-9 show little continuum emission. The N knot spectrum consists of lines of (Fe II) and hydrogen recombination lines. In AGFL 2688, the emission from the bright lobes is mainly continuum reflected from the central star. Several molecular features from C2 and CN are present. In the extreme end of the N lobe and in the E equatorial region, the emission is dominated by lines of H2 in the 2-2.5 region. The observed H2 line ratios indicate that the emission is collisionally excited, with an excitation temperature T(sub ex) approixmately = 1600 +/- 100 K.

The Association of Molecular Gas and Natal Super Star Clusters in Henize 2–10

NASA Astrophysics Data System (ADS)

Johnson, Kelsey E.; Brogan, Crystal L.; Indebetouw, Remy; Testi, Leonardo; Wilner, David J.; Reines, Amy E.; Chen, C.-H. Rosie; Vanzi, Leonardo

2018-02-01

We present ALMA observations of the dwarf starburst galaxy He 2–10 in combination with previous SMA CO observations to probe the molecular environments of natal super star clusters (SSCs). These observations include the HCO+(1-0), HCN(1-0), HNC(1-0), and CCH(1-0) molecular lines, as well as 88 GHz continuum with a spatial resolution of 1\\buildrel{\\prime\\prime}\\over{.} 7× 1\\buildrel{\\prime\\prime}\\over{.} 6. After correcting for the contribution from free–free emission to the 88 GHz continuum flux density (∼60% of the 88 GHz emission), we derive a total gas mass for He 2–10 of {M}{gas}=4{--}6× {10}8 M ⊙, roughly 5%–20% of the dynamical mass. Based on a principle component analysis, HCO+ is found to be the best “general” tracer of molecular emission. The line widths and luminosities of the CO emission suggests that the molecular clouds could either be as small as ∼8 pc, or alternately have enhanced line widths. The CO emission and 88 GHz continuum are anti-correlated, suggesting that either the dust and molecular gas are not cospatial, which could reflect that the 88 GHz continuum is dominated by free–free emission. The CO and CCH emission are also relatively anti-correlated, which is consistent with the CCH being photo-enhanced, and/or the CO being dissociated in the regions near the natal SSCs. The molecular line ratios of regions containing the natal star clusters are different from the line ratios observed for regions elsewhere in the galaxy. In particular, the regions with thermal radio emission all have {CO}(2{--}1)/{{HCO}}+(1-0)< 16, and the HCO+/CO ratio appears to be correlated with the evolutionary stage of the clusters.

Beyond the continuum: how molecular solvent structure affects electrostatics and hydrodynamics at solid-electrolyte interfaces.

PubMed

Bonthuis, Douwe Jan; Netz, Roland R

2013-10-03

Standard continuum theory fails to predict several key experimental results of electrostatic and electrokinetic measurements at aqueous electrolyte interfaces. In order to extend the continuum theory to include the effects of molecular solvent structure, we generalize the equations for electrokinetic transport to incorporate a space dependent dielectric profile, viscosity profile, and non-electrostatic interaction potential. All necessary profiles are extracted from atomistic molecular dynamics (MD) simulations. We show that the MD results for the ion-specific distribution of counterions at charged hydrophilic and hydrophobic interfaces are accurately reproduced using the dielectric profile of pure water and a non-electrostatic repulsion in an extended Poisson-Boltzmann equation. The distributions of Na(+) at both surface types and Cl(-) at hydrophilic surfaces can be modeled using linear dielectric response theory, whereas for Cl(-) at hydrophobic surfaces it is necessary to apply nonlinear response theory. The extended Poisson-Boltzmann equation reproduces the experimental values of the double-layer capacitance for many different carbon-based surfaces. In conjunction with a generalized hydrodynamic theory that accounts for a space dependent viscosity, the model captures the experimentally observed saturation of the electrokinetic mobility as a function of the bare surface charge density and the so-called anomalous double-layer conductivity. The two-scale approach employed here-MD simulations and continuum theory-constitutes a successful modeling scheme, providing basic insight into the molecular origins of the static and kinetic properties of charged surfaces, and allowing quantitative modeling at low computational cost.

Quantum mechanical/molecular mechanical/continuum style solvation model: second order Møller-Plesset perturbation theory.

PubMed

Thellamurege, Nandun M; Si, Dejun; Cui, Fengchao; Li, Hui

2014-05-07

A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Møller-Plesset perturbation theory (MP2) method that incorporates induced dipole polarizable force field and induced surface charge continuum solvation model is established. The Z-vector method is modified to include induced dipoles and induced surface charges to determine the MP2 response density matrix, which can be used to evaluate MP2 properties. In particular, analytic nuclear gradient is derived and implemented for this method. Using the Assisted Model Building with Energy Refinement induced dipole polarizable protein force field, the QM/MM/C style MP2 method is used to study the hydrogen bonding distances and strengths of the photoactive yellow protein chromopore in the wild type and the Glu46Gln mutant.

The Gould's Belt Very Large Array Survey. II. The Serpens Region

NASA Astrophysics Data System (ADS)

Ortiz-León, Gisela N.; Loinard, Laurent; Mioduszewski, Amy J.; Dzib, Sergio A.; Rodríguez, Luis F.; Pech, Gerardo; Rivera, Juana L.; Torres, Rosa M.; Boden, Andrew F.; Hartmann, Lee; Evans, Neal J., II; Briceño, Cesar; Tobin, John; Kounkel, Marina A.; González-Lópezlira, Rosa A.

2015-05-01

We present deep (∼17 μJy) radio continuum observations of the Serpens molecular cloud, the Serpens south cluster, and the W40 region obtained using the Very Large Array in its A configuration. We detect a total of 146 sources, 29 of which are young stellar objects (YSOs), 2 of which are BV stars, and 5 more of which are associated with phenomena related to YSOs. Based on their radio variability and spectral index, we propose that about 16 of the remaining 110 unclassified sources are also YSOs. For approximately 65% of the known YSOs detected here as radio sources, the emission is most likely non-thermal and related to stellar coronal activity. As also recently observed in Ophiuchus, our sample of YSOs with X-ray counterparts lies below the fiducial Güdel & Benz relation. Finally, we analyze the proper motions of nine sources in the W40 region. This allows us to better constrain the membership of the radio sources in the region.

HIREGS observations of the Galactic center and Galactic plane: Separation of the diffuse Galactic hard X-ray continuum from the point source spectra

NASA Technical Reports Server (NTRS)

Boggs, S. E.; Lin, R. P.; Coburn, W.; Feffer, P.; Pelling, R. M.; Schroeder, P.; Slassi-Sennou, S.

1997-01-01

The balloon-borne high resolution gamma ray and X-ray germanium spectrometer (HIREGS) was used to observe the Galactic center and two positions along the Galactic plane from Antarctica in January 1995. For its flight, the collimators were configured to measure the Galactic diffuse hard X-ray continuum between 20 and 200 keV by directly measuring the point source contributions to the wide field of view flux for subtraction. The hard X-ray spectra of GX 1+4 and GRO J1655-40 were measured with the diffuse continuum subtracted off. The analysis technique for source separation is discussed and the preliminary separated spectra for these point sources and the Galactic diffuse emission are presented.

Determination of sulfur in food by high resolution continuum source flame molecular absorption spectrometry

NASA Astrophysics Data System (ADS)

Zambrzycka, Elżbieta; Godlewska-Żyłkiewicz, Beata

2014-11-01

In the present work, a fast, simple and sensitive analytical method for determination of sulfur in food and beverages by high resolution continuum source flame molecular absorption spectrometry was developed. The determination was performed via molecular absorption of carbon monosulfide, CS. Different CS rotational lines (257.959 nm, 258.033 nm, 258.055 nm), number of pixels and types of standard solution of sulfur, namely: sulfuric acid, sodium sulfate, ammonium sulfate, sodium sulfite, sodium sulfide, DL-cysteine, and L-cystine, were studied in terms of sensitivity, repeatability of results as well as limit of detection and limit of quantification. The best results were obtained for measurements of absorption of the CS molecule at 258.055 nm at the wavelength range covering 3 pixels and DL-cysteine in 0.2 mol L- 1 HNO3 solution as a calibration standard. Under optimized conditions the limit of detection and the limit of quantification achieved for sulfur were 10.9 mg L- 1 and 36.4 mg L- 1, respectively. The repeatability of the results expressed as relative standard deviation was typically < 5%. The accuracy of the method was tested by analysis of digested biological certified reference materials (soya bean flour, corn flour and herbs) and recovery experiment for beverage samples with added known amount of sulfur standard. The recovery of analyte from such samples was in the range of 93-105% with the repeatability in the range of 4.1-5.0%. The developed method was applied for the determination of sulfur in milk (194 ± 10 mg kg- 1), egg white (2188 ± 29 mg kg- 1), mineral water (31.0 ± 0.9 mg L- 1), white wine (260 ± 4 mg L- 1) and red wine (82 ± 2 mg L- 1), as well as in sample rich in ions, such as bitter mineral water (6900 ± 100 mg L- 1).

The Micromechanics of the Moving Contact Line

NASA Technical Reports Server (NTRS)

Han, Minsub; Lichter, Seth; Lin, Chih-Yu; Perng, Yeong-Yan

1996-01-01

The proposed research is divided into three components concerned with molecular structure, molecular orientation, and continuum averages of discrete systems. In the experimental program, we propose exploring how changes in interfacial molecular structure generate contact line motion. Rather than rely on the electrostatic and electrokinetic fields arising from the molecules themselves, we augment their interactions by an imposed field at the solid/liquid interface. By controling the field, we can manipulate the molecular structure at the solid/liquid interface. In response to controlled changes in molecular structure, we observe the resultant contact line motion. In the analytical portion of the proposed research we seek to formulate a system of equations governing fluid motion which accounts for the orientation of fluid molecules. In preliminary work, we have focused on describing how molecular orientation affects the forces generated at the moving contact line. Ideally, as assumed above, the discrete behavior of molecules can be averaged into a continuum theory. In the numerical portion of the proposed research, we inquire whether the contact line region is, in fact, large enough to possess a well-defined average. Additionally, we ask what types of behavior distinguish discrete systems from continuum systems. Might the smallness of the contact line region, in itself, lead to behavior different from that in the bulk? Taken together, our proposed research seeks to identify and accurately account for some of the molecular dynamics of the moving contact line, and attempts to formulate a description from which one can compute the forces at the moving contact line.

Peridynamics with LAMMPS : a user guide.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lehoucq, Richard B.; Silling, Stewart Andrew; Seleson, Pablo

Peridynamics is a nonlocal extension of classical continuum mechanics. The discrete peridynamic model has the same computational structure as a molecular dynamics model. This document provides a brief overview of the peridynamic model of a continuum, then discusses how the peridynamic model is discretized within LAMMPS. An example problem is also included.

Structure of a tethered polymer under flow using molecular dynamics and hybrid molecular-continuum simulations

NASA Astrophysics Data System (ADS)

Delgado-Buscalioni, Rafael; Coveney, Peter V.

2006-03-01

We analyse the structure of a single polymer tethered to a solid surface undergoing a Couette flow. We study the problem using molecular dynamics (MD) and hybrid MD-continuum simulations, wherein the polymer and the surrounding solvent are treated via standard MD, and the solvent flow farther away from the polymer is solved by continuum fluid dynamics (CFD). The polymer represents a freely jointed chain (FJC) and is modelled by Lennard-Jones (LJ) beads interacting through the FENE potential. The solvent (modelled as a LJ fluid) and a weakly attractive wall are treated at the molecular level. At large shear rates the polymer becomes more elongated than predicted by existing theoretical scaling laws. Also, along the normal-to-wall direction the structure observed for the FJC is, surprisingly, very similar to that predicted for a semiflexible chain. Comparison with previous Brownian dynamics simulations (which exclude both solvent and wall potential) indicates that these effects are due to the polymer-solvent and polymer-wall interactions. The hybrid simulations are in perfect agreement with the MD simulations, showing no trace of finite size effects. Importantly, the extra cost required to couple the MD and CFD domains is negligible.

Dielectric properties of organic solvents from non-polarizable molecular dynamics simulation with electronic continuum model and density functional theory.

PubMed

Lee, Sanghun; Park, Sung Soo

2011-11-03

Dielectric constants of electrolytic organic solvents are calculated employing nonpolarizable Molecular Dynamics simulation with Electronic Continuum (MDEC) model and Density Functional Theory. The molecular polarizabilities are obtained by the B3LYP/6-311++G(d,p) level of theory to estimate high-frequency refractive indices while the densities and dipole moment fluctuations are computed using nonpolarizable MD simulations. The dielectric constants reproduced from these procedures are evaluated to provide a reliable approach for estimating the experimental data. An additional feature, two representative solvents which have similar molecular weights but are different dielectric properties, i.e., ethyl methyl carbonate and propylene carbonate, are compared using MD simulations and the distinctly different dielectric behaviors are observed at short times as well as at long times.

Surveying Low-Mass Star Formation with the Submillimeter Array

NASA Astrophysics Data System (ADS)

Dunham, Michael

2018-01-01

Large astronomical surveys yield important statistical information that can’t be derived from single-object and small-number surveys. In this talk I will review two recent surveys in low-mass star formation undertaken by the Submillimeter Array (SMA): a millimeter continuum survey of disks surrounding variably accreting young stars, and a complete continuum and molecular line survey of all protostars in the nearby Perseus Molecular Cloud. I will highlight several new insights into the processes by which low-mass stars gain their mass that have resulted from the statistical power of these surveys.

[Determination of sulfur in plant using a high-resolution continuum source atomic absorption spectrometer].

PubMed

Wang, Yu; Li, Jia-xi

2009-05-01

A method for the analysis of sulfur (S) in plant by molecular absorption of carbon monosulfide (CS) using a high-resolution continuum source atomic absorption spectrometer (CS AAS) with a fuel-rich air/acetylene flame has been devised. The strong CS absorption band was found around 258 nm. The half-widths of some absorption bands were of the order of picometers, the same as the common atomic absorption lines. The experimental procedure in this study provided optimized instrumental conditions (the ratio of acetylene to air, the burner height) and parameters, and researched the spectral interferences and chemical interferences. The influence of the organic solvents on the CS absorption signals and the different digestion procedures for the determination of sulfur were also investigated. The limit of detection achieved for sulfur was 14 mg x L(-1), using the CS wavelength of 257. 961 nm and a measurement time of 3 s. The accuracy and precision were verified by analysis of two plant standard reference materials. The major applications of this method have been used for the determination of sulfur in plant materials, such as leaves. Compared to the others, this method for the analysis of sulfur is rapid, easy and simple for sulfur determination in plant.

Multiscale Modeling of Mesoscale and Interfacial Phenomena

NASA Astrophysics Data System (ADS)

Petsev, Nikolai Dimitrov

With rapidly emerging technologies that feature interfaces modified at the nanoscale, traditional macroscopic models are pushed to their limits to explain phenomena where molecular processes can play a key role. Often, such problems appear to defy explanation when treated with coarse-grained continuum models alone, yet remain prohibitively expensive from a molecular simulation perspective. A prominent example is surface nanobubbles: nanoscopic gaseous domains typically found on hydrophobic surfaces that have puzzled researchers for over two decades due to their unusually long lifetimes. We show how an entirely macroscopic, non-equilibrium model explains many of their anomalous properties, including their stability and abnormally small gas-side contact angles. From this purely transport perspective, we investigate how factors such as temperature and saturation affect nanobubbles, providing numerous experimentally testable predictions. However, recent work also emphasizes the relevance of molecular-scale phenomena that cannot be described in terms of bulk phases or pristine interfaces. This is true for nanobubbles as well, whose nanoscale heights may require molecular detail to capture the relevant physics, in particular near the bubble three-phase contact line. Therefore, there is a clear need for general ways to link molecular granularity and behavior with large-scale continuum models in the treatment of many interfacial problems. In light of this, we have developed a general set of simulation strategies that couple mesoscale particle-based continuum models to molecular regions simulated through conventional molecular dynamics (MD). In addition, we derived a transport model for binary mixtures that opens the possibility for a wide range of applications in biological and drug delivery problems, and is readily reconciled with our hybrid MD-continuum techniques. Approaches that couple multiple length scales for fluid mixtures are largely absent in the literature, and we provide a novel and general framework for multiscale modeling of systems featuring one or more dissolved species. This makes it possible to retain molecular detail for parts of the problem that require it while using a simple, continuum description for parts where high detail is unnecessary, reducing the number of degrees of freedom (i.e. number of particles) dramatically. This opens the possibility for modeling ion transport in biological processes and biomolecule assembly in ionic solution, as well as electrokinetic phenomena at interfaces such as corrosion. The number of particles in the system is further reduced through an integrated boundary approach, which we apply to colloidal suspensions. In this thesis, we describe this general framework for multiscale modeling single- and multicomponent systems, provide several simple equilibrium and non-equilibrium case studies, and discuss future applications.

Herschel Shines Light on the Episodic Evolutionary Sequence of Protostars

NASA Astrophysics Data System (ADS)

Green, Joel D.; DIGIT; FOOSH; COPS Teams

2014-01-01

New far-infrared and submillimeter spectroscopic capabilities, along with moderate spatial and spectral resolution, provide the opportunity to study the diversity of shocks, accretion processes, and compositions of the envelopes of developing protostellar objects in nearby molecular clouds. We present the "COPS" (CO in Protostars) sample; a statistical analysis of the full sample of 30 Class 0/I protostars from the "DIGIT" Key project using Herschel-PACS/SPIRE 50-700 micron spectroscopy. We consider the sample as a whole in characteristic spectral lines, using a standardized data reduction procedure for all targets, and analyze the differences in the continuum and gas over the full sample, presenting an overview of trends. We compare the sources in evolutionary state, envelope mass, and gas properties to more evolved sources from the"FOOSH'' (FUor) samples.

The Milky Way rotation curve revisited

NASA Astrophysics Data System (ADS)

Russeil, D.; Zavagno, A.; Mège, P.; Poulin, Y.; Molinari, S.; Cambresy, L.

2017-05-01

The Herschel survey of the Galactic Plane (Hi-GAL) is a continuum Galactic plane survey in five wavebands at 70, 160, 250, 350 and 500 μm. From such images, about 150 000 sources have been extracted for which the distance determination is a challenge. In this context the velocity of these sources has been determined thanks to a large number of molecular data cubes. But to convert the velocity to kinematic distance, one needs to adopt a rotation curve for our Galaxy. For three different samples of tracers, we test different analytical forms. We find that the power-law expression, θ(R)/θ0 = 1.022 (R/R0)0.0803 with R0, θ0 = 8.34 kpc, 240 km s-1 is a good and easily manipulated expression for the distance determination process.

The February 15 2011 CME-CME interaction and possibly associated radio emission

NASA Astrophysics Data System (ADS)

Magdalenic, Jasmina; Temmer, Manuela; Krupar, Vratislav; Marque, Christophe; Veronig, Astrid; Eastwood, Jonathan

2017-04-01

On February 15, 2011 a particular, continuum-like radio emission was observed by STEREO WAVES and WIND WAVES spacecraft. The radio event appeared to be associated with the complex interaction of two coronal mass ejections (CMEs) successively launched (February 14 and February 15) from the same active region. Although the CME-CME interaction was widely studied (e.g. Temmer et al., 2014, Maricic et al., 2014, Mishra & Srivastava, 2014) none of the analyses confirmed an association with the continuum-like radio emission. The usual method of establishing temporal coincidence of radio continuum and a CME-CME interaction is not applicable in this event due to a complex and long-lasting interaction of the CMEs. Therefore, we performed radio triangulation studies (see also Magdalenic et al., 2014) which provided us with the 3D source positions of the radio emission. Comparison of the positions of radio sources and the reconstructed positions of the interacting CMEs, shows that the source position of the continuum-like radio emission is about 0.5 AU away from the interacting CMEs. We can therefore concluded that, in this event, the continuum-like emission is not the radio signature of the CME-CME interaction.

Determination of the water vapor continuum absorption by THz-TDS and Molecular Response Theory.

PubMed

Yang, Yihong; Mandehgar, Mahboubeh; Grischkowsky, D

2014-02-24

Determination of the water vapor continuum absorption from 0.35 to 1 THz is reported. The THz pulses propagate though a 137 m long humidity-controlled chamber and are measured by THz time-domain spectroscopy (THz-TDS). The average relative humidity along the entire THz path is precisely obtained by measuring the difference between transit times of the sample and reference THz pulses to an accuracy of 0.1 ps. Using the measured total absorption and the calculated resonance line absorption with the Molecular Response Theory lineshape, based on physical principles and measurements, an accurate continuum absorption is obtained within four THz absorption windows, that agrees well with the empirical theory. The absorption is significantly smaller than that obtained using the van Vleck-Weisskopf lineshape with a 750 GHz cut-off.

Ranges of applicability for the continuum beam model in the mechanics of carbon nanotubes and nanorods

NASA Technical Reports Server (NTRS)

Harik, V. M.

2001-01-01

Limitations in the validity of the continuum beam model for carbon nanotubes (NTs) and nanorods are examined. Applicability of all assumptions used in the model is restricted by the two criteria for geometric parameters that characterize the structure of NTs. The key non-dimensional parameters that control the NT buckling behavior are derived via dimensional analysis of the nanomechanical problem. A mechanical law of geometric similitude for NT buckling is extended from continuum mechanics for different molecular structures. A model applicability map, where two classes of beam-like NTs are identified, is constructed for distinct ranges of non-dimensional parameters. Expressions for the critical buckling loads and strains are tailored for two classes of NTs and compared with the data provided by the molecular dynamics simulations. copyright 2001 Elsevier Science Ltd. All rights reserved.

Quantum mechanical/molecular mechanical/continuum style solvation model: Second order Møller-Plesset perturbation theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thellamurege, Nandun M.; Si, Dejun; Cui, Fengchao

A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Møller-Plesset perturbation theory (MP2) method that incorporates induced dipole polarizable force field and induced surface charge continuum solvation model is established. The Z-vector method is modified to include induced dipoles and induced surface charges to determine the MP2 response density matrix, which can be used to evaluate MP2 properties. In particular, analytic nuclear gradient is derived and implemented for this method. Using the Assisted Model Building with Energy Refinement induced dipole polarizable protein force field, the QM/MM/C style MP2 method is used to study the hydrogen bonding distances and strengths ofmore » the photoactive yellow protein chromopore in the wild type and the Glu46Gln mutant.« less

The ALMA Spectroscopic Survey in the Hubble Ultra Deep Field: Molecular Gas Reservoirs in High-redshift Galaxies

NASA Astrophysics Data System (ADS)

Decarli, Roberto; Walter, Fabian; Aravena, Manuel; Carilli, Chris; Bouwens, Rychard; da Cunha, Elisabete; Daddi, Emanuele; Elbaz, David; Riechers, Dominik; Smail, Ian; Swinbank, Mark; Weiss, Axel; Bacon, Roland; Bauer, Franz; Bell, Eric F.; Bertoldi, Frank; Chapman, Scott; Colina, Luis; Cortes, Paulo C.; Cox, Pierre; Gónzalez-López, Jorge; Inami, Hanae; Ivison, Rob; Hodge, Jacqueline; Karim, Alex; Magnelli, Benjamin; Ota, Kazuaki; Popping, Gergö; Rix, Hans-Walter; Sargent, Mark; van der Wel, Arjen; van der Werf, Paul

2016-12-01

We study the molecular gas properties of high-z galaxies observed in the ALMA Spectroscopic Survey (ASPECS) that targets an ˜1 arcmin2 region in the Hubble Ultra Deep Field (UDF), a blind survey of CO emission (tracing molecular gas) in the 3 and 1 mm bands. Of a total of 1302 galaxies in the field, 56 have spectroscopic redshifts and correspondingly well-defined physical properties. Among these, 11 have infrared luminosities {L}{IR}\\gt {10}11 {L}⊙ , I.e., a detection in CO emission was expected. Out of these, 7 are detected at various significance in CO, and 4 are undetected in CO emission. In the CO-detected sources, we find CO excitation conditions that are lower than those typically found in starburst/sub-mm galaxy/QSO environments. We use the CO luminosities (including limits for non-detections) to derive molecular gas masses. We discuss our findings in the context of previous molecular gas observations at high redshift (star formation law, gas depletion times, gas fractions): the CO-detected galaxies in the UDF tend to reside on the low-{L}{IR} envelope of the scatter in the {L}{IR}{--}{L}{CO}\\prime relation, but exceptions exist. For the CO-detected sources, we find an average depletion time of ˜1 Gyr, with significant scatter. The average molecular-to-stellar mass ratio ({M}{{H}2}/M *) is consistent with earlier measurements of main-sequence galaxies at these redshifts, and again shows large variations among sources. In some cases, we also measure dust continuum emission. On average, the dust-based estimates of the molecular gas are a factor ˜2-5× smaller than those based on CO. When we account for detections as well as non-detections, we find large diversity in the molecular gas properties of the high-redshift galaxies covered by ASPECS.

Revealing H2D+ Depletion and Compact Structure in Starless and Protostellar Cores with ALMA

NASA Astrophysics Data System (ADS)

Friesen, R. K.; Di Francesco, J.; Bourke, T. L.; Caselli, P.; Jørgensen, J. K.; Pineda, J. E.; Wong, M.

2014-12-01

We present Atacama Large Millimeter/submillimeter Array (ALMA) observations of the submillimeter dust continuum and H2D+ 110-111 emission toward two evolved, potentially protostellar cores within the Ophiuchus molecular cloud, Oph A SM1 and SM1N. The data reveal small-scale condensations within both cores, with mass upper limits of M <~ 0.02 M ⊙ (~20 M Jup). The SM1 condensation is consistent with a nearly symmetric Gaussian source with a width of only 37 AU. The SM1N condensation is elongated and extends 500 AU along its major axis. No evidence for substructure is seen in either source. A Jeans analysis indicates that these sources are unlikely to fragment, suggesting that both will form single stars. H2D+ is only detected toward SM1N, offset from the continuum peak by ~150-200 AU. This offset may be due to either heating from an undetected, young, low-luminosity protostellar source or first hydrostatic core, or HD (and consequently H2D+) depletion in the cold center of the condensation. We propose that SM1 is protostellar and that the condensation detected by ALMA is a warm (T ~ 30-50 K) accretion disk. The less concentrated emission of the SM1N condensation suggests that it is still starless, but we cannot rule out the presence of a low-luminosity source, perhaps surrounded by a pseudodisk. These data observationally reveal the earliest stages of the formation of circumstellar accretion regions and agree with theoretical predictions that disk formation can occur very early in the star formation process, coeval with or just after the formation of a first hydrostatic core or protostar.

Consistent Temperature Coupling with Thermal Fluctuations of Smooth Particle Hydrodynamics and Molecular Dynamics

PubMed Central

Ganzenmüller, Georg C.; Hiermaier, Stefan; Steinhauser, Martin O.

2012-01-01

We propose a thermodynamically consistent and energy-conserving temperature coupling scheme between the atomistic and the continuum domain. The coupling scheme links the two domains using the DPDE (Dissipative Particle Dynamics at constant Energy) thermostat and is designed to handle strong temperature gradients across the atomistic/continuum domain interface. The fundamentally different definitions of temperature in the continuum and atomistic domain – internal energy and heat capacity versus particle velocity – are accounted for in a straightforward and conceptually intuitive way by the DPDE thermostat. We verify the here-proposed scheme using a fluid, which is simultaneously represented as a continuum using Smooth Particle Hydrodynamics, and as an atomistically resolved liquid using Molecular Dynamics. In the case of equilibrium contact between both domains, we show that the correct microscopic equilibrium properties of the atomistic fluid are obtained. As an example of a strong non-equilibrium situation, we consider the propagation of a steady shock-wave from the continuum domain into the atomistic domain, and show that the coupling scheme conserves both energy and shock-wave dynamics. To demonstrate the applicability of our scheme to real systems, we consider shock loading of a phospholipid bilayer immersed in water in a multi-scale simulation, an interesting topic of biological relevance. PMID:23300586

Low-Density Nozzle Flow by the Direct Simulation Monte Carlo and Continuum Methods

NASA Technical Reports Server (NTRS)

Chung, Chang-Hong; Kim, Sku C.; Stubbs, Robert M.; Dewitt, Kenneth J.

1994-01-01

Two different approaches, the direct simulation Monte Carlo (DSMC) method based on molecular gasdynamics, and a finite-volume approximation of the Navier-Stokes equations, which are based on continuum gasdynamics, are employed in the analysis of a low-density gas flow in a small converging-diverging nozzle. The fluid experiences various kinds of flow regimes including continuum, slip, transition, and free-molecular. Results from the two numerical methods are compared with Rothe's experimental data, in which density and rotational temperature variations along the centerline and at various locations inside a low-density nozzle were measured by the electron-beam fluorescence technique. The continuum approach showed good agreement with the experimental data as far as density is concerned. The results from the DSMC method showed good agreement with the experimental data, both in the density and the rotational temperature. It is also shown that the simulation parameters, such as the gas/surface interaction model, the energy exchange model between rotational and translational modes, and the viscosity-temperature exponent, have substantial effects on the results of the DSMC method.

Equivalent-Continuum Modeling of Nano-Structured Materials

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Gates, Thomas S.; Nicholson, Lee M.; Wise, Kristopher E.

2001-01-01

A method has been developed for modeling structure-property relationships of nano-structured materials. This method serves as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with an equivalent-continuum model. It has been shown that this substitution may be accomplished by equating the vibrational potential energy of a nano-structured material with the strain energy of representative truss and continuum models. As an important example with direct application to the development and characterization of single-walled carbon nanotubes, the model has been applied to determine the effective continuum geometry of a graphene sheet. A representative volume element of the equivalent-continuum model has been developed with an effective thickness. This effective thickness has been shown to be similar to, but slightly smaller than, the interatomic spacing of graphite.

Chemical segregation in hot cores with disk candidates. An investigation with ALMA

NASA Astrophysics Data System (ADS)

Allen, V.; van der Tak, F. F. S.; Sánchez-Monge, Á.; Cesaroni, R.; Beltrán, M. T.

2017-07-01

Context. In the study of high-mass star formation, hot cores are empirically defined stages where chemically rich emission is detected toward a massive YSO. It is unknown whether the physical origin of this emission is a disk, inner envelope, or outflow cavity wall and whether the hot core stage is common to all massive stars. Aims: We investigate the chemical makeup of several hot molecular cores to determine physical and chemical structure. We use high spectral and spatial resolution submillimeter observations to determine how this stage fits into the formation sequence of a high-mass star. Methods: The submillimeter interferometer ALMA (Atacama Large Millimeter Array) was used to observe the G35.20-0.74N and G35.03+0.35 hot cores at 350 GHz in Cycle 0. We analyzed spectra and maps from four continuum peaks (A, B1, B2 and B3) in G35.20-0.74N, separated by 1000-2000 AU, and one continuum peak in G35.03+0.35. We made all possible line identifications across 8 GHz of spectral windows of molecular emission lines down to a 3σ line flux of 0.5 K and determined column densities and temperatures for as many as 35 species assuming local thermodynamic equilibrium (LTE). Results: In comparing the spectra of the four continuum peaks, we find each has a distinct chemical composition expressed in over 400 different transitions. In G35.20, B1 and B2 contain oxygen- and sulfur-bearing organic and inorganic species but few nitrogen-bearing species whereas A and B3 are strong sources of O-, S-, and N-bearing organic and inorganic species (especially those with the CN bond). Column densities of vibrationally excited states are observed to be equal to or greater than the ground state for a number of species. Deuterated methyl cyanide is clearly detected in A and B3 with D/H ratios of 8 and 13%, respectively, but is much weaker at B1 and undetected at B2. No deuterated species are detected in G35.03, but similar molecular abundances to G35.20 were found in other species. We also find co-spatial emission of isocyanic acid (HNCO) and formamide (NH2CHO) in both sources indicating a strong chemical link between the two species. Conclusions: The chemical segregation between N-bearing organic species and others in G35.20 suggests the presence of multiple protostars surrounded by a disk or torus.

Excitation and Disruption of a Giant Molecular Cloud by the Sepurnova Remnant 3C 391

NASA Technical Reports Server (NTRS)

Reach, W. T.; Rho, J.

1998-01-01

The ambient molecular gas at the distance of the remnant comprises a giant molecular cloud whose edge is closely parallel to a ridge of bright non-thermal radio continuum, which evidently delineates the blast-wave into the cloud.

Gone with the heat: a fundamental constraint on the imaging of dust and molecular gas in the early Universe.

PubMed

Zhang, Zhi-Yu; Papadopoulos, Padelis P; Ivison, R J; Galametz, Maud; Smith, M W L; Xilouris, Emmanuel M

2016-06-01

Images of dust continuum and carbon monoxide (CO) line emission are powerful tools for deducing structural characteristics of galaxies, such as disc sizes, H2 gas velocity fields and enclosed H2 and dynamical masses. We report on a fundamental constraint set by the cosmic microwave background (CMB) on the observed structural and dynamical characteristics of galaxies, as deduced from dust continuum and CO-line imaging at high redshifts. As the CMB temperature rises in the distant Universe, the ensuing thermal equilibrium between the CMB and the cold dust and H2 gas progressively erases all spatial and spectral contrasts between their brightness distributions and the CMB. For high-redshift galaxies, this strongly biases the recoverable H2 gas and dust mass distributions, scale lengths, gas velocity fields and dynamical mass estimates. This limitation is unique to millimetre/submillimetre wavelengths and unlike its known effect on the global dust continuum and molecular line emission of galaxies, it cannot be addressed simply. We nevertheless identify a unique signature of CMB-affected continuum brightness distributions, namely an increasing rather than diminishing contrast between such brightness distributions and the CMB when the cold dust in distant galaxies is imaged at frequencies beyond the Raleigh-Jeans limit. For the molecular gas tracers, the same effect makes the atomic carbon lines maintain a larger contrast than the CO lines against the CMB.

Ion Transport through Membrane-Spanning Nanopores Studied by Molecular Dynamics Simulations and Continuum Electrostatics Calculations

PubMed Central

Peter, Christine; Hummer, Gerhard

2005-01-01

Narrow hydrophobic regions are a common feature of biological channels, with possible roles in ion-channel gating. We study the principles that govern ion transport through narrow hydrophobic membrane pores by molecular dynamics simulation of model membranes formed of hexagonally packed carbon nanotubes. We focus on the factors that determine the energetics of ion translocation through such nonpolar nanopores and compare the resulting free-energy barriers for pores with different diameters corresponding to the gating regions in closed and open forms of potassium channels. Our model system also allows us to compare the results from molecular dynamics simulations directly to continuum electrostatics calculations. Both simulations and continuum calculations show that subnanometer wide pores pose a huge free-energy barrier for ions, but a small increase in the pore diameter to ∼1 nm nearly eliminates that barrier. We also find that in those wider channels the ion mobility is comparable to that in the bulk phase. By calculating local electrostatic potentials, we show that the long range Coulomb interactions of ions are strongly screened in the wide water-filled channels. Whereas continuum calculations capture the overall energetics reasonably well, the local water structure, which is not accounted for in this model, leads to interesting effects such as the preference of hydrated ions to move along the pore wall rather than through the center of the pore. PMID:16006629

Solid-Liquid Interface Thermal Resistance Affects the Evaporation Rate of Droplets from a Surface: A Study of Perfluorohexane on Chromium Using Molecular Dynamics and Continuum Theory.

PubMed

Han, Haoxue; Schlawitschek, Christiane; Katyal, Naman; Stephan, Peter; Gambaryan-Roisman, Tatiana; Leroy, Frédéric; Müller-Plathe, Florian

2017-05-30

We study the role of solid-liquid interface thermal resistance (Kapitza resistance) on the evaporation rate of droplets on a heated surface by using a multiscale combination of molecular dynamics (MD) simulations and analytical continuum theory. We parametrize the nonbonded interaction potential between perfluorohexane (C 6 F 14 ) and a face-centered-cubic solid surface to reproduce the experimental wetting behavior of C 6 F 14 on black chromium through the solid-liquid work of adhesion (quantity directly related to the wetting angle). The thermal conductances between C 6 F 14 and (100) and (111) solid substrates are evaluated by a nonequilibrium molecular dynamics approach for a liquid pressure lower than 2 MPa. Finally, we examine the influence of the Kapitza resistance on evaporation of droplets in the vicinity of a three-phase contact line with continuum theory, where the thermal resistance of liquid layer is comparable with the Kapitza resistance. We determine the thermodynamic conditions under which the Kapitza resistance plays an important role in correctly predicting the evaporation heat flux.

A high resolution liquid xenon imaging telescope for 0.3-10 MeV gamma-ray astrophysics: Construction and initial balloon flights

NASA Technical Reports Server (NTRS)

Aprile, Elena

1994-01-01

An instrument is described which will provide a direct image of gamma-ray line or continuum sources in the energy range 300 keV to 10 MeV. The use of this instrument to study the celestial distribution of the (exp 26)Al isotope by observing the 1.809 MeV deexcitation gamma-ray line is illustrated. The source location accuracy is 2' or better. The imaging telescope is a liquid xenon time projection chamber coupled with a coded aperture mask (LXe-CAT). This instrument will confirm and extend the COMPTEL observations from the Compton Gamma-Ray Observatory (CGRO) with an improved capability for identifying the actual Galactic source or sources of (exp 26)Al, which are currently not known with certainty. sources currently under consideration include red giants on the asymptotic giant branch (AGB), novae, Type 1b or Type 2 supernovae, Wolf-Rayet stars and cosmic-rays interacting in molecular clouds. The instrument could also identify a local source of the celestial 1.809 MeV gamma-ray line, such as a recent nearby supernova.

ATLASGAL: Chemical evolution of star forming clumps

NASA Astrophysics Data System (ADS)

Figura, Charles C.; Urquhart, James S.; Wyrowski, Friedrich

2017-01-01

Although massive stars are few in number, they impact their host molecular clouds, clusters, and galaxies in profound ways, playing a vital role in regulating star formation in their host galaxy. Understanding the formation of these massive stars is critical to understanding this evolution, but their rapid early development causes them to reach the main sequence while still shrouded in their natal molecular cloud. Many studies have investigated these regions in a targeted manner, but a full understanding necessitates a broader view at all stages of formation across many star forming regions.We have used mid-infrared continuum surveys to guide selection of a statistically large sample of massive dust clumps from the 10,000 such clumps identified in the ATLASGAL Compact Source Catalogue (CSC), ensuring that all stages of the evolutionary process are included. A final sample of 600 fourth-quadrant sources within 1 degree of the Galactic plane were observed with the Mopra telescope with an 8 GHz bandwidth between 85.2 and 93.4 GHz.We present an overview of our results. We have identified over 30 molecular lines, seven of which with detected hyperfine structure, as well as several mm-radio recombination line transitions. Source velocities indicate that these regions trace the Crux-Scutum, Norma, and Carina Sagitarius arms. We have performed an analysis of linewidth and line intensity ratios, correlating these with star formation stages as identified by IR brightness at the 70 and 24 μm bands, and present several molecular pairs whose linewidth and intensity might serve as significant tracers of the evolutionary stage of star formation. We comment on the results of PCA analysis of the measured parameters for the overall population and the star formation stage subgroups with an eye toward characterising early stellar development through molecular line observations.

CO detections and IRAS observations of bright radio spiral galaxies at cz equal or less than 9000 kilometers per second

NASA Technical Reports Server (NTRS)

Sanders, D. B.; Mirabel, I. F.

1985-01-01

CO emission has been detected from 20 of 21 bright radio spirals with strong extended nuclear sources, including the most distant (NGC 7674) and the most luminous (IC 4553 = Arp 220, NGC 6240) galaxies yet detected in CO. All of these galaxies are rich in molecular gas, with M total(H2) = 3 x 10 to the 8th - 2 x 10 to the 10th solar masses. IRAS observations show that they have a strong far-infrared (FIR) excess, with L(FIR)/L(B) approximately equal to 1-35 and L(FIR) (40-400 microns) approximately equal to 10 to the 10th - 10 to the 12th L solar masses. The primary luminosity source for these radio cores appears to be star formation in molecular clouds. A strong correlation is found between the FIR and extended 21 cm continuum flux, implying that the fraction of massive stars formed is independent of the star formation rate. The ratio L(FIR)/M(H2) provides a measure of the current rate of star formation, which is found to be a factor 3-20 larger in these galaxies than for the ensemble of molecular clouds in the Milky Way. At these rates their molecular gas will be depleted in about 10 to the 8th yr.

Radio continuum from FU Orionis stars

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rodriguez, L.F.; Hartmann, L.W.; Chavira, E.

1990-12-01

Using the very large array a sensitive search is conducted for 3.6-cm continuum emission toward four FU Orionis objects: FU Ori, V1515 Cyg, V1057 Cyg, and Elias 1-12. V1057 Cyg and Elias 1-12 at the level of about 0.1 mJy is detected. The association of radio continuum emission with these FU Ori objects strengthens a possible relation between FU Ori stars and objects like L 1551 IRS 5 and Z CMa that are also sources of radio continuum emission and have been proposed as post-FU Ori objects. Whether the radio continuum emission is caused by free-free emission from ionized ejectamore » or if it is optically thin emission from a dusty disk is discussed. It was determined that, in the archives of the Tonantzintla Observatory, a plate taken in 1957 does not show Elias 1-12. This result significantly narrows the time range for the epoch of the outburst of this source to between 1957 and 1965. 38 refs.« less

74 MHz nonthermal emission from molecular clouds: evidence for a cosmic ray dominated region at the galactic center.

PubMed

Yusef-Zadeh, F; Wardle, M; Lis, D; Viti, S; Brogan, C; Chambers, E; Pound, M; Rickert, M

2013-10-03

We present 74 MHz radio continuum observations of the Galactic center region. These measurements show nonthermal radio emission arising from molecular clouds that is unaffected by free–free absorption along the line of sight. We focus on one cloud, G0.13-0.13, representative of the population of molecular clouds that are spatially correlated with steep spectrum (α(327MHz)(74MHz) = 1.3 ± 0.3) nonthermal emission from the Galactic center region. This cloud lies adjacent to the nonthermal radio filaments of the Arc near l 0.2° and is a strong source of 74 MHz continuum, SiO (2-1), and Fe I Kα 6.4 keV line emission. This three-way correlation provides the most compelling evidence yet that relativistic electrons, here traced by 74 MHz emission, are physically associated with the G0.13-0.13 molecular cloud and that low-energy cosmic ray electrons are responsible for the Fe I Kα line emission. The high cosmic ray ionization rate 10(–1)3 s(–1) H(–1) is responsible for heating the molecular gas to high temperatures and allows the disturbed gas to maintain a high-velocity dispersion. Large velocity gradient (LVG) modeling of multitransition SiO observations of this cloud implies H2 densities 10(4–5) cm(–3) and high temperatures. The lower limit to the temperature of G0.13-0.13 is 100 K, whereas the upper limit is as high as 1000 K. Lastly, we used a time-dependent chemical model in which cosmic rays drive the chemistry of the gas to investigate for molecular line diagnostics of cosmic ray heating. When the cloud reaches chemical equilibrium, the abundance ratios of HCN/HNC and N2H+/HCO+ are consistent with measured values. In addition, significant abundance of SiO is predicted in the cosmic ray dominated region of the Galactic center. We discuss different possibilities to account for the origin of widespread SiO emission detected from Galactic center molecular clouds.

A Multi-Scale Method for Dynamics Simulation in Continuum Solvent Models I: Finite-Difference Algorithm for Navier-Stokes Equation.

PubMed

Xiao, Li; Cai, Qin; Li, Zhilin; Zhao, Hongkai; Luo, Ray

2014-11-25

A multi-scale framework is proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent. This article reports our initial efforts to formulate the physical concepts necessary for coupling the two mechanics and develop a 3D numerical algorithm to simulate the solvent fluid via the Navier-Stokes equation. The numerical algorithm was validated with multiple test cases. The validation shows that the algorithm is effective and stable, with observed accuracy consistent with our design.

Molecular Line and Continuum Opacities for Modeling of Extrasolar Giant Planet and Cool Stellar Atmospheres

NASA Technical Reports Server (NTRS)

Weck, P. F.; Schweitzer, A.; Stancil, P. C.; Hauschildt, P. H.; Kirby, K.; Yamaguchi, Y.; Allen, W. D.

2002-01-01

The molecular line and continuum opacities are investigated in the atmospheres of cool stars and Extrasolar Giant Planets (EGPs). Using a combination of ab inito and experimentally derived potential curves and dipole transition moments, accurate data have been calculated for rovibrationally-resolved oscillator strengths and photodissociation cross sections in the B' (sup 2)Sigma+ (left arrow) X (sup 2)Sigma+ and A (sup 2)Pi (left arrow) X (sup 2)Sigma+ band systems in MgH. We also report our progress on the study of the electronic structure of LiCl and FeH.

Incorporation of the TIP4P water model into a continuum solvent for computing solvation free energy

NASA Astrophysics Data System (ADS)

Yang, Pei-Kun

2014-10-01

The continuum solvent model is one of the commonly used strategies to compute solvation free energy especially for large-scale conformational transitions such as protein folding or to calculate the binding affinity of protein-protein/ligand interactions. However, the dielectric polarization for computing solvation free energy from the continuum solvent is different than that obtained from molecular dynamic simulations. To mimic the dielectric polarization surrounding a solute in molecular dynamic simulations, the first-shell water molecules was modeled using a charge distribution of TIP4P in a hard sphere; the time-averaged charge distribution from the first-shell water molecules were estimated based on the coordination number of the solute, and the orientation distribution of the first-shell waters and the intermediate water molecules were treated as that of a bulk solvent. Based on this strategy, an equation describing the solvation free energy of ions was derived.

Star-formation in the central kpc of the starburst/LINER galaxy NGC 1614

NASA Astrophysics Data System (ADS)

Olsson, E.; Aalto, S.; Thomasson, M.; Beswick, R.

2010-04-01

Aims: The aim is to investigate the star-formation and LINER (low ionization nuclear emission line region) activity within the central kiloparsec of the galaxy NGC 1614. In this paper the radio continuum morphology, which provides a tracer of both nuclear and star-formation activity, and the distribution and dynamics of the cold molecular and atomic gas feeding this activity, are studied. In particular, the nature of an R ≈ 300 pc nuclear ring of star-formation and its relationship to the LINER activity in NGC 1614 is addressed. Methods: A high angular resolution, multi-wavelength study of the LINER galaxy NGC 1614 has been performed. Deep observations of the CO 1-0 spectral line were performed using the Owens Valley Radio Observatory (OVRO). These data have been complemented by extensive multi-frequency radio continuum and Hi absorption observations using the Very Large Array (VLA) and Multi-Element Radio Linked Interferometer Network (MERLIN). Results: Toward the center of NGC 1614, we have detected a ring of radio continuum emission with a radius of 300 pc. This ring is coincident with previous radio and Paα observations. The dynamical mass of the ring based on Hi absorption is 3.1 × 109 M⊙. The peak of the integrated CO 1-0 emission is shifted by 1” to the north-west of the ring center. An upper limit to the molecular gas mass in the ring region is ~1.7 × 109 M⊙. Inside the ring, there is a north to south elongated 1.4 GHz radio continuum feature, with a nuclear peak. This peak is also seen in the 5 GHz radio continuum and in the CO. Conclusions: We suggest that the R = 300 pc star forming ring represents the radius of a dynamical resonance - as an alternative to the scenario that the starburst is propagating outwards from the center into a molecular ring. The ring-like appearance is probably part of a spiral structure. Substantial amounts of molecular gas have passed the radius of the ring and reached the nuclear region. The nuclear peak seen in 5 GHz radio continuum and CO is likely related to previous star formation, where all molecular gas was not consumed. The LINER-like optical spectrum observed in NGC 1614 may be due to nuclear starburst activity, and not to an active galactic nucleus (AGN). Although the presence of an AGN cannot be excluded.

ALMA’s Polarized View of 10 Protostars in the Perseus Molecular Cloud

NASA Astrophysics Data System (ADS)

Cox, Erin G.; Harris, Robert J.; Looney, Leslie W.; Li, Zhi-Yun; Yang, Haifeng; Tobin, John J.; Stephens, Ian

2018-03-01

We present 870 μm ALMA dust polarization observations of 10 young Class 0/I protostars in the Perseus Molecular Cloud. At ∼0.″35 (80 au) resolution, all of our sources show some degree of polarization, with most (9/10) showing significantly extended emission in the polarized continuum. Each source has incredibly intricate polarization signatures. In particular, all three disk-candidates have polarization vectors roughly along the minor axis, which is indicative of polarization produced by dust scattering. On ∼100 au scales, the polarization is at a relatively low level (≲1%) and is quite ordered. In sources with significant envelope emission, the envelope is typically polarized at a much higher (≳5%) level and has a far more disordered morphology. We compute the cumulative probability distributions for both the small (disk-scale) and large (envelope-scale) polarization percentage. We find that the two are intrinsically different, even after accounting for the different detection thresholds in the high/low surface brightness regions. We perform Kolmogorov–Smirnov and Anderson–Darling tests on the distributions of angle offsets of the polarization from the outflow axis. We find disk-candidate sources are different from the non-disk-candidate sources. We conclude that the polarization on the 100 au scale is consistent with the signature of dust scattering for disk-candidates and that the polarization on the envelope-scale in all sources may come from another mechanism, most likely magnetically aligned grains.

ALMA observations of the nearby AGB star L2 Puppis. I. Mass of the central star and detection of a candidate planet

NASA Astrophysics Data System (ADS)

Kervella, P.; Homan, W.; Richards, A. M. S.; Decin, L.; McDonald, I.; Montargès, M.; Ohnaka, K.

2016-12-01

Six billion years from now, while evolving on the asymptotic giant branch (AGB), the Sun will metamorphose from a red giant into a beautiful planetary nebula. This spectacular evolution will impact the solar system planets, but observational confirmations of the predictions of evolution models are still elusive as no planet orbiting an AGB star has yet been discovered. The nearby AGB red giant L2 Puppis (d = 64 pc) is surrounded by an almost edge-on circumstellar dust disk. We report new observations with ALMA at very high angular resolution (18 × 15 mas) in band 7 (ν ≈ 350 GHz) that allow us to resolve the velocity profile of the molecular disk. We establish that the gas velocity profile is Keplerian within the central cavity of the dust disk, allowing us to derive the mass of the central star L2 Pup A, mA = 0.659 ± 0.011 ± 0.041 M⊙ (± 6.6%). From evolutionary models, we determine that L2 Pup A had a near-solar main-sequence mass, and is therefore a close analog of the future Sun in 5 to 6 Gyr. The continuum map reveals a secondary source (B) at a radius of 2 AU contributing fB/fA = 1.3 ± 0.1% of the flux of the AGB star. L2 Pup B is also detected in CO emission lines at a radial velocity of vB = 12.2 ± 1.0 km s-1. The close coincidence of the center of rotation of the gaseous disk with the position of the continuum emission from the AGB star allows us to constrain the mass of the companion to mB = 12 ± 16 MJup. L2 Pup B is most likely a planet or low-mass brown dwarf with an orbital period of about five years. Its continuum brightness and molecular emission suggest that it may be surrounded by an extended molecular atmosphere or an accretion disk. L2 Pup therefore emerges as a promising vantage point on the distant future of our solar system.

CO AND H{sub 2} ABSORPTION IN THE AA TAURI CIRCUMSTELLAR DISK

DOE Office of Scientific and Technical Information (OSTI.GOV)

France, Kevin; Burgh, Eric B.; Schindhelm, Eric

2012-01-01

The direct study of molecular gas in inner protoplanetary disks is complicated by uncertainties in the spatial distribution of the gas, the time variability of the source, and the comparison of observations across a wide range of wavelengths. Some of these challenges can be mitigated with far-ultraviolet spectroscopy. Using new observations obtained with the Hubble Space Telescope Cosmic Origins Spectrograph, we measure column densities and rovibrational temperatures for CO and H{sub 2} observed on the line of sight through the AA Tauri circumstellar disk. CO A - X absorption bands are observed against the far-UV continuum. The CO absorption ismore » characterized by log{sub 10}(N({sup 12}CO)) = 17.5 {+-} 0.5 cm{sup -2} and T{sub rot}(CO) = 500{sup +500}{sub -200} K, although this rotational temperature may underestimate the local kinetic temperature of the CO-bearing gas. We also detect {sup 13}CO in absorption with an isotopic ratio of {approx}20. We do not observe H{sub 2} absorption against the continuum; however, hot H{sub 2} (v > 0) is detected in absorption against the Ly{alpha} emission line. We measure the column densities in eight individual rovibrational states, determining a total log{sub 10}(N(H{sub 2})) = 17.9{sup +0.6}{sub -0.3} cm{sup -2} with a thermal temperature of T(H{sub 2}) = 2500{sup +800}{sub -700} K. The high temperature of the molecules, the relatively small H{sub 2} column density, and the high inclination of the AA Tauri disk suggest that the absorbing gas resides in an inner disk atmosphere. If the H{sub 2} and CO are cospatial within a molecular layer {approx}0.6 AU thick, this region is characterized by {approx} 10{sup 5} cm{sup -3} with an observed (CO/H{sub 2}) ratio of {approx}0.4. We also find evidence for a departure from a purely thermal H{sub 2} distribution, suggesting that excitation by continuum photons and H{sub 2} formation may be altering the level populations in the molecular gas.« less

An X-ray Observation of the L1251 Dark Cloud

NASA Technical Reports Server (NTRS)

Simon, Theodore

2006-01-01

An X-ray image of the L1251 dark cloud in Cepheus was obtained with the XMM-Newton telescope. More than three dozen sources were detected above a 3 delta limit in X-ray luminosity of L(sub X = 10(exp 29) ergs/s. Among the detections are eight optically visible T Tauri stars, which had been identified in earlier work from their emission at H(alpha). The two strongest X-ray sources have steady luminosities of L(sub X) approx. 10(exp 31) ergs/s and are at the saturation limit for X-ray activity in late-type stars, L(sub X)/L(sub bol) approx. 10(exp -3). X-ray emission was also observed from two CO emission cores in L1251, core C (L1251A) and core E (L1251B). Both regions contain high-velocity molecular gas, bright IRAS sources (Class I protostars), thermal radio sources, and Herbig-Haro (HH) jets. In L1251A strong X-ray emission was discovered in close proximity to the near-inbred and radio source IRSA/VLA 7 and to IRAS 22343+7501. IRSA/VLA 7 thus appears to be the most likely source of the molecular and HH outflows in L1251A. In L1251B X-ray emission was observed from a visible T Tauri star, KP2-44, which is thought to be the driving source for HH 189. Also reported is the tentative detection of X-ray emission from VLA 3, a thermal radio continuum source in L1251B that is closely associated with the extreme Class I protostar IRAS 22376+7455.

Ionized absorbers, ionized emitters, and the X-ray spectrum of active galactic nuclei

NASA Technical Reports Server (NTRS)

Netzer, Hagai

1993-01-01

Broad absorption features are common in the X-ray spectrum of low-luminosity AGNs. The features have been modeled by leaky neutral absorbers or by highly ionized gas that completely occult the continuum source. Such models are incomplete since they do not take into account all the physical processes in the gas. In particular, no previous model included the X-ray emission by the ionized absorbing gas and the reflection of the continuum source radiation. The present work discusses the emission, absorption, and reflection properties of photoionized gases with emphasis on conditions thought to prevail in AGNs. It shows that such gas is likely to produce intense X-ray line and continuum radiation and to reflect a sizable fraction of the nonstellar continuum at all energies. If such gas is indeed responsible for the observed X-ray absorption, then absorption edges are much weaker than commonly assumed, and some residual X-ray continuum is likely to be observed even if the line of sight is completely blocked. Moreover, X-ray emission features may show up in sources not showing X-ray absorption. This has immense consequences for medium-resolution X-ray missions, such as BBXRT and Astro-D, and for the planned high-resolution experiments on board XMM and AXAF.

An Interferometric Spectral Line and Imaging Survey of VY Canis Majoris in the 345 GHz Band

NASA Astrophysics Data System (ADS)

Kamiński, T.; Gottlieb, C. A.; Young, K. H.; Menten, K. M.; Patel, N. A.

2013-12-01

A spectral line survey of the oxygen-rich red supergiant VY Canis Majoris was made between 279 and 355 GHz with the Submillimeter Array (SMA). Two hundred twenty-three spectral features from 19 molecules (not counting isotopic species of some of them) were observed, including the rotational spectra of TiO, TiO2, and AlCl for the first time in this source. The parameters and an atlas of all spectral features are presented. Observations of each line with a synthesized beam of ~0.''9, reveal the complex kinematics and morphology of the nebula surrounding VY CMa. Many of the molecules are observed in high-lying rotational levels or in excited vibrational levels. From these, it was established that the main source of the submillimeter-wave continuum (dust) and the high-excitation molecular gas (the star) are separated by about 0.''15. Apparent coincidences between the molecular gas observed with the SMA, and some of the arcs and knots observed at infrared wavelengths and in the optical scattered light by the Hubble Space Telescope are identified. The observations presented here provide important constraints on the molecular chemistry in oxygen-dominated circumstellar environments and a deeper picture of the complex circumstellar environment of VY CMa.

Relative complexation energies for Li(+) ion in solution: molecular level solvation versus polarizable continuum model study.

PubMed

Eilmes, Andrzej; Kubisiak, Piotr

2010-01-21

Relative complexation energies for the lithium cation in acetonitrile and diethyl ether have been studied. Quantum-chemical calculations explicitly describing the solvation of Li(+) have been performed based on structures obtained from molecular dynamics simulations. The effect of an increasing number of solvent molecules beyond the first solvation shell has been found to consist in reduction of the differences in complexation energies for different coordination numbers. Explicit-solvation data have served as a benchmark to the results of polarizable continuum model (PCM) calculations. It has been demonstrated that the PCM approach can yield relative complexation energies comparable to the predictions based on molecular-level solvation, but at significantly lower computational cost. The best agreement between the explicit-solvation and the PCM results has been obtained when the van der Waals surface was adopted to build the molecular cavity.

LAMMPS integrated materials engine (LIME) for efficient automation of particle-based simulations: application to equation of state generation

NASA Astrophysics Data System (ADS)

Barnes, Brian C.; Leiter, Kenneth W.; Becker, Richard; Knap, Jaroslaw; Brennan, John K.

2017-07-01

We describe the development, accuracy, and efficiency of an automation package for molecular simulation, the large-scale atomic/molecular massively parallel simulator (LAMMPS) integrated materials engine (LIME). Heuristics and algorithms employed for equation of state (EOS) calculation using a particle-based model of a molecular crystal, hexahydro-1,3,5-trinitro-s-triazine (RDX), are described in detail. The simulation method for the particle-based model is energy-conserving dissipative particle dynamics, but the techniques used in LIME are generally applicable to molecular dynamics simulations with a variety of particle-based models. The newly created tool set is tested through use of its EOS data in plate impact and Taylor anvil impact continuum simulations of solid RDX. The coarse-grain model results from LIME provide an approach to bridge the scales from atomistic simulations to continuum simulations.

The HI/OH/Recombination line survey of the inner Milky Way (THOR). Survey overview and data release 1

NASA Astrophysics Data System (ADS)

Beuther, H.; Bihr, S.; Rugel, M.; Johnston, K.; Wang, Y.; Walter, F.; Brunthaler, A.; Walsh, A. J.; Ott, J.; Stil, J.; Henning, Th.; Schierhuber, T.; Kainulainen, J.; Heyer, M.; Goldsmith, P. F.; Anderson, L. D.; Longmore, S. N.; Klessen, R. S.; Glover, S. C. O.; Urquhart, J. S.; Plume, R.; Ragan, S. E.; Schneider, N.; McClure-Griffiths, N. M.; Menten, K. M.; Smith, R.; Roy, N.; Shanahan, R.; Nguyen-Luong, Q.; Bigiel, F.

2016-10-01

Context. The past decade has witnessed a large number of Galactic plane surveys at angular resolutions below 20''. However, no comparable high-resolution survey exists at long radio wavelengths around 21 cm in line and continuum emission. Aims: We remedy this situation by studying the northern Galactic plane at 20'' resolution in emission of atomic, molecular, and ionized gas. Methods: Employing the Karl G. Jansky Very Large Array (VLA) in the C-array configuration and a large program, we observe the HI 21 cm line, four OH lines, nineteen Hnα radio recombination lines as well as the continuum emission from 1 to 2 GHz in full polarization over a large part of the first Galactic quadrant. Results: Covering Galactic longitudes from 14.5 to 67.4 deg and latitudes between ± 1.25 deg, we image all of these lines and the continuum at 20'' resolution. These data allow us to study the various components of the interstellar medium (ISM): from the atomic phase, traced by the HI line, to the molecular phase, observed by the OH transitions, to the ionized medium, revealed by the cm continuum and the Hnα radio recombination lines. Furthermore, the polarized continuum emission enables magnetic field studies. In this overview paper, we discuss the survey outline and present the first data release as well as early results from the different datasets. We now release the first half of the survey; the second half will follow later after the ongoing data processing has been completed. The data in fits format (continuum images and line data cubes) can be accessed through the project web-page. Conclusions: The HI/OH/Recombination line survey of the Milky Way (THOR) opens a new window to the different parts of the ISM. It enables detailed studies of molecular cloud formation, conversion of atomic to molecular gas, and feedback from Hii regions as well as the magnetic field in the Milky Way. It is highly complementary to other surveys of our Galaxy, and comparing the different datasets will allow us to address many open questions. Based on observations carried out with the Karl Jansky Very Large Array (VLA). http://www.mpia.de/thor

Space shuttle ram glow: Implication of NO2 recombination continuum

NASA Technical Reports Server (NTRS)

Swenson, G. R.; Mende, S. B.; Clifton, S.

1985-01-01

The ram glow data gathered to data from imaging experiments on space shuttle suggest the glow is a continuum (within 34 angstrom resolution); the continuum shape is such that the peak is near 7000 angstroms decreasing to the blue and red, and the average molecular travel leading to emission after leaving the surface is 20 cm (assuming isotropic scattering from the surface). Emission continuum is rare in molecular systems but the measured spectrum does resemble the laboratory spectrum of NO2 (B) recombination continuum. The thickness of the observed emission is consistent with the NO2 hypothesis given an exit velocity of approx. 2.5 km/sec (1.3 eV) which leaves approx. 3.7 eV of ramming OI energy available for unbonding the recombined NO2 from the surface. The NO2 is formed in a 3-body recombination of OI + NO + m = NO2 + m where OI originates from the atmosphere and NO is chemically formed on the surface from atmospheric NI and OI. The spacecraft surface then acts as the n for the reaction: Evidence exists from orbital mass spectrometer data that the NO and NO2 chemistry described in this process does occur on surfaces of spectrometer orifices in orbit. Surface temperature effects are likely a factor in the NO sticking efficiency and, therefore, glow intensities.

Space shuttle Ram glow: Implication of NO2 recombination continuum

NASA Astrophysics Data System (ADS)

Swenson, G. R.; Mende, S. B.; Clifton, S.

1985-09-01

The ram glow data gathered to data from imaging experiments on space shuttle suggest the glow is a continuum (within 34 angstrom resolution); the continuum shape is such that the peak is near 7000 angstroms decreasing to the blue and red, and the average molecular travel leading to emission after leaving the surface is 20 cm (assuming isotropic scattering from the surface). Emission continuum is rare in molecular systems but the measured spectrum does resemble the laboratory spectrum of NO2 (B) recombination continuum. The thickness of the observed emission is consistent with the NO2 hypothesis given an exit velocity of approx. 2.5 km/sec (1.3 eV) which leaves approx. 3.7 eV of ramming OI energy available for unbonding the recombined NO2 from the surface. The NO2 is formed in a 3-body recombination of OI + NO + m = NO2 + m where OI originates from the atmosphere and NO is chemically formed on the surface from atmospheric NI and OI. The spacecraft surface then acts as the n for the reaction: Evidence exists from orbital mass spectrometer data that the NO and NO2 chemistry described in this process does occur on surfaces of spectrometer orifices in orbit. Surface temperature effects are likely a factor in the NO sticking efficiency and, therefore, glow intensities.

A Continuum Method for Determining Membrane Protein Insertion Energies and the Problem of Charged Residues

PubMed Central

Choe, Seungho; Hecht, Karen A.; Grabe, Michael

2008-01-01

Continuum electrostatic approaches have been extremely successful at describing the charged nature of soluble proteins and how they interact with binding partners. However, it is unclear whether continuum methods can be used to quantitatively understand the energetics of membrane protein insertion and stability. Recent translation experiments suggest that the energy required to insert charged peptides into membranes is much smaller than predicted by present continuum theories. Atomistic simulations have pointed to bilayer inhomogeneity and membrane deformation around buried charged groups as two critical features that are neglected in simpler models. Here, we develop a fully continuum method that circumvents both of these shortcomings by using elasticity theory to determine the shape of the deformed membrane and then subsequently uses this shape to carry out continuum electrostatics calculations. Our method does an excellent job of quantitatively matching results from detailed molecular dynamics simulations at a tiny fraction of the computational cost. We expect that this method will be ideal for studying large membrane protein complexes. PMID:18474636

High-excitation OH and H2O Lines in Markarian 231: The Molecular Signatures of Compact Far-infrared Continuum Sources

NASA Astrophysics Data System (ADS)

González-Alfonso, Eduardo; Smith, Howard A.; Ashby, Matthew L. N.; Fischer, Jacqueline; Spinoglio, Luigi; Grundy, Timothy W.

2008-03-01

The ISO LWS far-infrared spectrum of the ultraluminous galaxy Mrk 231 shows OH and H2O lines in absorption from energy levels up to 300 K above the ground state, and emission in the [O I] 63 μm and [C II] 158 μm lines. Our analysis shows that OH and H2O are radiatively pumped by the far-infrared continuum emission of the galaxy. The absorptions in the high-excitation lines require high far-infrared radiation densities, allowing us to constrain the properties of the underlying continuum source. The bulk of the far-infrared continuum arises from a warm (Tdust = 70-100 K), optically thick (τ100μ m = 1-2) medium of effective diameter 200-400 pc. In our best-fit model of total luminosity LIR, the observed OH and H2O high-lying lines arise from a luminous (L/LIR ~ 0.56) region with radius ~100 pc. The high surface brightness of this component suggests that its infrared emission is dominated by the AGN. The derived column densities N(OH) gtrsim 1017 cm-2 and N(H2O) gtrsim 6 × 1016 cm-2 may indicate X-ray dominated region (XDR) chemistry, although significant starburst chemistry cannot be ruled out. The lower-lying OH, [C II] 158 μm, and [O I] 63 μm lines arise from a more extended (~350 pc) starburst region. We show that the [C II] deficit in Mrk 231 is compatible with a high average abundance of C+ because of an extreme overall luminosity to gas mass ratio. Therefore, a [C II] deficit may indicate a significant contribution to the luminosity by an AGN, and/or by extremely efficient star formation. Based on observations with the Infrared Space Observatory, an ESA project with instruments funded by ESA Member States (especially the principal investigator countries: France, Germany, Netherlands, and the United Kingdom) and with the participation of ISAS and NASA.

Herschel - PACS Survey Of Protoplanetary Disks In Taurus - Auriga Observations Of [O I] And [C Ii], And Far-Infrared Continuum

NASA Technical Reports Server (NTRS)

Howard, Christian; Sandell, Goeran; Vacca, William D.; Duchene, Gaspard; Matthews, Geoffrey; Augereau, Jean-Charles; Barbado, David; Dent, William R. F.; Eiroa, Carlos; Grady, Carol;

Interferometric observations of M42 at 1. 3 cm

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ohashi, N.; Mizuno, A.; Tatematsu, K.

1989-02-01

New interferometric observations of the central 4.5 deg of M42 have been made at 1.3 cm with the NRO Millimeter-Wave Array. Distribution of the radio source consists of two known components. One is centered on the Trapezium stars, and the other corresponds to the bright bar. The present map is compared with the distribution of the CS molecular gas (Hayashi et al., 1989), and it is found that the boundary of the ionized gas is well delineated by the CS ridge. This indicates that the ionized gas is distributed in a cavity of the molecular gas, as suggested by Sugitanimore » et al. (1986). A comparison of the map with a 6-cm radio-continuum map (Johnston et al., 1983) indicates that the 6 cm distribution is more extended than the 1.3 cm distribution, except in the southern part of the bright bar. 9 references.« less

SWAG: Survey of Water and Ammonia in the Galactic Center

NASA Astrophysics Data System (ADS)

Ott, Jürgen; Meier, David S.; Krieger, Nico; Rickert, Matthew

2017-01-01

SWAG (``Survey of Water and Ammonia in the Galactic Center'') is a multi-line interferometric survey toward the Center of the Milky Way conducted with the Australia Telescope Compact Array. The survey region spans the entire ~400 pc Central Molecular Zone and comprises ~42 spectral lines at pc spatial and sub-km/s spectral resolution. In addition, we deeply map continuum intensity, spectral index, and polarization at the frequencies where synchrotron, free-free, and thermal dust sources emit. The observed spectral lines include many transitions of ammonia, which we use to construct maps of molecular gas temperature, opacity and gas formation temperature (see poster by Nico Krieger et al., this volume). Water masers pinpoint the sites of active star formation and other lines are good tracers for density, radiation field, shocks, and ionization. This extremely rich survey forms a perfect basis to construct maps of the physical parameters of the gas in this extreme environment.

First Detections of the [NII] 122 Micrometer Line at High Redshift: Demonstrating the Utility of the Line for Studying Galaxies in the Early Universe

NASA Technical Reports Server (NTRS)

Ferkinhoff, Carl; Brisbin, Drew; Nikola, Thomas; Parshley, Stephen C.; Stacey, Gordon J.; Phillips, Thomas G.; Falgarone, Edith; Benford, Dominic J.; Staguhn, Johannes G.; Tucker, Carol E.

2011-01-01

We report the first detections of the [NIl] 122 {\\mu} m line from a high redshift galaxy. The line was strongly (> 6{\\sigma}) detected from SMMJ02399-0136, and HI413+ 117 (the Cloverleaf QSO) using the Redshift(z) and Early Universe Spectrometer (ZEUS) on the CSO. The lines from both sources are quite bright with line-to-FIR continuum luminosity ratios that are approx.7.0x10(exp -4) (Cloverleaf) and 2.1x10(exp -3) (SMMJ02399). With ratios 2-10 times larger than the average value for nearby galaxies, neither source exhibits the line-to-continuum deficits seen in nearby sources. The line strengths also indicate large ionized gas fractions, approx.8 to 17% of the molecular gas mass. The [OIII]/[NII] line ratio is very sensitive to the effective temperature of ionizing stars and the ionization parameter for emission arising in the narrow-line region (NLR) of an AGN. Using our previous detection of the [01II] 88 {\\mu}m line, the [OIII]/ [NIl] line ratio for SMMJ02399-0136 indicates the dominant source of the line emission is either stellar HII regions ionized by 09.5 stars, or the NLR of the AGN with ionization parameter 10g(U) = -3.3 to -4.0. A composite system, where 30 to 50% of the FIR lines arise in the NLR also matches the data. The Cloverleaf is best modeled by a superposition of approx.200 M82like starbursts accounting for all of the FIR emission and 43% of the [NIl] line. The remainder may come from the NLR. This work demonstrates the utility of the [NIl] and [OIII] lines in constraining properties of the ionized medium.

A multiscale model for charge inversion in electric double layers

NASA Astrophysics Data System (ADS)

Mashayak, S. Y.; Aluru, N. R.

2018-06-01

Charge inversion is a widely observed phenomenon. It is a result of the rich statistical mechanics of the molecular interactions between ions, solvent, and charged surfaces near electric double layers (EDLs). Electrostatic correlations between ions and hydration interactions between ions and water molecules play a dominant role in determining the distribution of ions in EDLs. Due to highly polar nature of water, near a surface, an inhomogeneous and anisotropic arrangement of water molecules gives rise to pronounced variations in the electrostatic and hydration energies of ions. Classical continuum theories fail to accurately describe electrostatic correlations and molecular effects of water in EDLs. In this work, we present an empirical potential based quasi-continuum theory (EQT) to accurately predict the molecular-level properties of aqueous electrolytes. In EQT, we employ rigorous statistical mechanics tools to incorporate interatomic interactions, long-range electrostatics, correlations, and orientation polarization effects at a continuum-level. Explicit consideration of atomic interactions of water molecules is both theoretically and numerically challenging. We develop a systematic coarse-graining approach to coarse-grain interactions of water molecules and electrolyte ions from a high-resolution atomistic scale to the continuum scale. To demonstrate the ability of EQT to incorporate the water orientation polarization, ion hydration, and electrostatic correlations effects, we simulate confined KCl aqueous electrolyte and show that EQT can accurately predict the distribution of ions in a thin EDL and also predict the complex phenomenon of charge inversion.

Gone with the heat: a fundamental constraint on the imaging of dust and molecular gas in the early Universe

PubMed Central

Zhang, Zhi-Yu; Smith, M. W. L.; Xilouris, Emmanuel M.

2016-01-01

Images of dust continuum and carbon monoxide (CO) line emission are powerful tools for deducing structural characteristics of galaxies, such as disc sizes, H2 gas velocity fields and enclosed H2 and dynamical masses. We report on a fundamental constraint set by the cosmic microwave background (CMB) on the observed structural and dynamical characteristics of galaxies, as deduced from dust continuum and CO-line imaging at high redshifts. As the CMB temperature rises in the distant Universe, the ensuing thermal equilibrium between the CMB and the cold dust and H2 gas progressively erases all spatial and spectral contrasts between their brightness distributions and the CMB. For high-redshift galaxies, this strongly biases the recoverable H2 gas and dust mass distributions, scale lengths, gas velocity fields and dynamical mass estimates. This limitation is unique to millimetre/submillimetre wavelengths and unlike its known effect on the global dust continuum and molecular line emission of galaxies, it cannot be addressed simply. We nevertheless identify a unique signature of CMB-affected continuum brightness distributions, namely an increasing rather than diminishing contrast between such brightness distributions and the CMB when the cold dust in distant galaxies is imaged at frequencies beyond the Raleigh–Jeans limit. For the molecular gas tracers, the same effect makes the atomic carbon lines maintain a larger contrast than the CO lines against the CMB. PMID:27429763

First Science Verification of the VLA Sky Survey Pilot

NASA Astrophysics Data System (ADS)

Cavanaugh, Amy

2017-01-01

My research involved analyzing test images by Steve Myers for the upcoming VLA Sky Survey. This survey will cover the entire sky visible from the VLA site in S band (2-4 GHz). The VLA will be in B configuration for the survey, as it was when the test images were produced, meaning a resolution of approximately 2.5 arcseconds. Conducted using On-the-Fly mode, the survey will have a speed of approximately 20 deg2 hr-1 (including overhead). New Python imaging scripts are being developed and improved to process the VLASS images. My research consisted of comparing a continuum test image over S band (from the new imaging scripts) to two previous images of the same region of the sky (from the CNSS and FIRST surveys), as well as comparing the continuum image to single spectral windows (from the new imaging scripts and of the same sky region). By comparing our continuum test image to images from CNSS and FIRST, we tested on-the-Fly mode and the imaging script used to produce our images. Another goal was to test whether individual spectral windows could be used in combination to calculate spectral indices close to those produced over S band (based only on our continuum image). Our continuum image contained 64 sources as opposed to the 99 sources found in the CNSS image. The CNSS image also had lower noise level (0.095 mJy/beam compared to 0.119 mJy/beam). Additionally, when our continuum image was compared to the CNSS image, separation showed no dependence on total flux density (in our continuum image). At lower flux densities, sources in our image were brighter than the same ones in the CNSS image. When our continuum image was compared to the FIRST catalog, the spectral index difference showed no dependence on total flux (in our continuum image). In conclusion, the quality of our images did not completely match the quality of the CNSS and FIRST images. More work is needed in developing the new imaging scripts.

RADIO OBSERVATIONS OF THE STAR FORMATION ACTIVITIES IN THE NGC 2024 FIR 4 REGION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Minho; Kang, Miju; Lee, Jeong-Eun, E-mail: minho@kasi.re.kr

Star formation activities in the NGC 2024 FIR 4 region were studied by imaging centimeter continuum sources and water maser sources using several archival data sets from the Very Large Array. The continuum source VLA 9 is elongated in the northwest–southeast direction, consistent with the FIR 4 bipolar outflow axis, and has a flat spectrum in the 6.2–3.6 cm interval. The three water maser spots associated with FIR 4 are also distributed along the outflow axis. One of the spots is located close to VLA 9, and another one is close to an X-ray source. Examinations of the positions ofmore » compact objects in this region suggest that the FIR 4 cloud core contains a single low-mass protostar. VLA 9 is the best indicator of the protostellar position. VLA 9 may be a radio thermal jet driven by this protostar, and it is unlikely that FIR 4 contains a high-mass young stellar object (YSO). A methanol 6.7 GHz maser source is located close to VLA 9, at a distance of about 100 AU. The FIR 4 protostar must be responsible for the methanol maser action, which suggests that methanol class II masers are not necessarily excited by high-mass YSOs. Also discussed are properties of other centimeter continuum sources in the field of view and the water masers associated with FIR 6n. Some of the continuum sources are radio thermal jets, and some are magnetically active young stars.« less

A Multi-Scale Method for Dynamics Simulation in Continuum Solvent Models I: Finite-Difference Algorithm for Navier-Stokes Equation

PubMed Central

Xiao, Li; Cai, Qin; Li, Zhilin; Zhao, Hongkai; Luo, Ray

2014-01-01

A multi-scale framework is proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent. This article reports our initial efforts to formulate the physical concepts necessary for coupling the two mechanics and develop a 3D numerical algorithm to simulate the solvent fluid via the Navier-Stokes equation. The numerical algorithm was validated with multiple test cases. The validation shows that the algorithm is effective and stable, with observed accuracy consistent with our design. PMID:25404761

Bounding the electrostatic free energies associated with linear continuum models of molecular solvation.

PubMed

Bardhan, Jaydeep P; Knepley, Matthew G; Anitescu, Mihai

2009-03-14

The importance of electrostatic interactions in molecular biology has driven extensive research toward the development of accurate and efficient theoretical and computational models. Linear continuum electrostatic theory has been surprisingly successful, but the computational costs associated with solving the associated partial differential equations (PDEs) preclude the theory's use in most dynamical simulations. Modern generalized-Born models for electrostatics can reproduce PDE-based calculations to within a few percent and are extremely computationally efficient but do not always faithfully reproduce interactions between chemical groups. Recent work has shown that a boundary-integral-equation formulation of the PDE problem leads naturally to a new approach called boundary-integral-based electrostatics estimation (BIBEE) to approximate electrostatic interactions. In the present paper, we prove that the BIBEE method can be used to rigorously bound the actual continuum-theory electrostatic free energy. The bounds are validated using a set of more than 600 proteins. Detailed numerical results are presented for structures of the peptide met-enkephalin taken from a molecular-dynamics simulation. These bounds, in combination with our demonstration that the BIBEE methods accurately reproduce pairwise interactions, suggest a new approach toward building a highly accurate yet computationally tractable electrostatic model.

Continuum description of solvent dielectrics in molecular-dynamics simulations of proteins

NASA Astrophysics Data System (ADS)

Egwolf, Bernhard; Tavan, Paul

2003-02-01

We present a continuum approach for efficient and accurate calculation of reaction field forces and energies in classical molecular-dynamics (MD) simulations of proteins in water. The derivation proceeds in two steps. First, we reformulate the electrostatics of an arbitrarily shaped molecular system, which contains partially charged atoms and is embedded in a dielectric continuum representing the water. A so-called fuzzy partition is used to exactly decompose the system into partial atomic volumes. The reaction field is expressed by means of dipole densities localized at the atoms. Since these densities cannot be calculated analytically for general systems, we introduce and carefully analyze a set of approximations in a second step. These approximations allow us to represent the dipole densities by simple dipoles localized at the atoms. We derive a system of linear equations for these dipoles, which can be solved numerically by iteration. After determining the two free parameters of our approximate method we check its quality by comparisons (i) with an analytical solution, which is available for a perfectly spherical system, (ii) with forces obtained from a MD simulation of a soluble protein in water, and (iii) with reaction field energies of small molecules calculated by a finite difference method.

Bounding the electrostatic free energies associated with linear continuum models of molecular solvation

NASA Astrophysics Data System (ADS)

Bardhan, Jaydeep P.; Knepley, Matthew G.; Anitescu, Mihai

2009-03-01

The importance of electrostatic interactions in molecular biology has driven extensive research toward the development of accurate and efficient theoretical and computational models. Linear continuum electrostatic theory has been surprisingly successful, but the computational costs associated with solving the associated partial differential equations (PDEs) preclude the theory's use in most dynamical simulations. Modern generalized-Born models for electrostatics can reproduce PDE-based calculations to within a few percent and are extremely computationally efficient but do not always faithfully reproduce interactions between chemical groups. Recent work has shown that a boundary-integral-equation formulation of the PDE problem leads naturally to a new approach called boundary-integral-based electrostatics estimation (BIBEE) to approximate electrostatic interactions. In the present paper, we prove that the BIBEE method can be used to rigorously bound the actual continuum-theory electrostatic free energy. The bounds are validated using a set of more than 600 proteins. Detailed numerical results are presented for structures of the peptide met-enkephalin taken from a molecular-dynamics simulation. These bounds, in combination with our demonstration that the BIBEE methods accurately reproduce pairwise interactions, suggest a new approach toward building a highly accurate yet computationally tractable electrostatic model.

The gamma ray continuum spectrum from the galactic center disk and point sources

NASA Technical Reports Server (NTRS)

Gehrels, Neil; Tueller, Jack

1992-01-01

A light curve of gamma-ray continuum emission from point sources in the galactic center region is generated from balloon and satellite observations made over the past 25 years. The emphasis is on the wide field-of-view instruments which measure the combined flux from all sources within approximately 20 degrees of the center. These data have not been previously used for point-source analyses because of the unknown contribution from diffuse disk emission. In this study, the galactic disk component is estimated from observations made by the Gamma Ray Imaging Spectrometer (GRIS) instrument in Oct. 1988. Surprisingly, there are several times during the past 25 years when all gamma-ray sources (at 100 keV) within about 20 degrees of the galactic center are turned off or are in low emission states. This implies that the sources are all variable and few in number. The continuum gamma-ray emission below approximately 150 keV from the black hole candidate 1E1740.7-2942 is seen to turn off in May 1989 on a time scale of less than two weeks, significantly shorter than ever seen before. With the continuum below 150 keV turned off, the spectral shape derived from the HEXAGONE observation on 22 May 1989 is very peculiar with a peak near 200 keV. This source was probably in its normal state for more than half of all observations since the mid-1960's. There are only two observations (in 1977 and 1979) for which the sum flux from the point sources in the region significantly exceeds that from 1E1740.7-2942 in its normal state.

NGC 3503 and its molecular environment

NASA Astrophysics Data System (ADS)

Duronea, N. U.; Vasquez, J.; Cappa, C. E.; Corti, M.; Arnal, E. M.

2012-01-01

Aims: We present a study of the molecular gas and interstellar dust distribution in the environs of the Hii region NGC 3503 associated with the open cluster Pis 17 with the aim of investigating the spatial distribution of the molecular gas linked to the nebula and achieving a better understanding of the interaction of the nebula and Pis 17 with their molecular environment. Methods: We based our study on 12CO(1-0) observations of a region of ~0.6° in size obtained with the 4-m NANTEN telescope, unpublished radio continuum data at 4800 and 8640 MHz obtained with the ATCA telescope, radio continuum data at 843 MHz obtained from SUMSS, and available IRAS, MSX, IRAC-GLIMPSE, and MIPSGAL images. Results: We found a molecular cloud (Component 1) having a mean velocity of -24.7 km s-1 ,compatible with the velocity of the ionized gas, which is associated with the nebula and its surroundings. Adopting a distance of 2.9 ± 0.4 kpc, the total molecular mass yields (7.6 ± 2.1) × 103M⊙ and density yields 400 ± 240 cm-3. The radio continuum data confirm the existence of an electron density gradient in NGC 3503. The IR emission shows a PDR bordering the higher density regions of the nebula. The spatial distribution of the CO emission shows that the nebula coincides with a molecular clump, and the strongest CO emission peak is located close to the higher electron density region. The more negative velocities of the molecular gas (about -27 km s-1), are coincident with NGC 3503. Candidate young stellar objects (YSOs) were detected toward the Hii region, suggesting that embedded star formation may be occurring in the neighborhood of the nebula. The clear electron density gradient, along with the spatial distribution of the molecular gas and PAHs in the region indicates that NGC 3503 is a blister-type Hii region that has probably undergone a champagne phase.

Imaging diffuse clouds: bright and dark gas mapped in CO

NASA Astrophysics Data System (ADS)

Liszt, H. S.; Pety, J.

2012-05-01

Aims: We wish to relate the degree scale structure of galactic diffuse clouds to sub-arcsecond atomic and molecular absorption spectra obtained against extragalactic continuum background sources. Methods: We used the ARO 12 m telescope to map J = 1-0 CO emission at 1' resolution over 30' fields around the positions of 11 background sources occulted by 20 molecular absorption line components, of which 11 had CO emission counterparts. We compared maps of CO emission to sub-arcsec atomic and molecular absorption spectra and to the large-scale distribution of interstellar reddening. Results: 1) The same clouds, identified by their velocity, were seen in absorption and emission and atomic and molecular phases, not necessarily in the same direction. Sub-arcsecond absorption spectra are a preview of what is seen in CO emission away from the continuum. 2) The CO emission structure was amorphous in 9 cases, quasi-periodic or wave-like around B0528+134 and tangled and filamentary around BL Lac. 3) Strong emission, typically 4-5 K at EB - V ≤ 0.15 mag and up to 10-12 K at EB - V ≲ 0.3 mag was found, much brighter than toward the background targets. Typical covering factors of individual features at the 1 K km s-1 level were 20%. 4) CO-H2 conversion factors as much as 4-5 times below the mean value N(H2)/WCO = 2 × 1020 H2 cm-2 (K km s-1)-1 are required to explain the luminosity of CO emission at/above the level of 1 K km s-1. Small conversion factors and sharp variability of the conversion factor on arcminute scales are due primarily to CO chemistry and need not represent unresolved variations in reddening or total column density. Conclusions: Like Fermi and Planck we see some gas that is dark in CO and other gas in which CO is overluminous per H2. A standard CO-H2 conversion factor applies overall owing to balance between the luminosities per H2 and surface covering factors of bright and dark CO, but with wide variations between sightlines and across the faces of individual clouds. Based on observations obtained with the ARO Kitt Peak 12 m telescope.Appendices are available in electronic form at http://www.aanda.org

Uses of continuum radiation in the AXAF calibration

NASA Technical Reports Server (NTRS)

Kolodziejczak, J. J.; Austin, R. A.; Elsner, R. F.; O'Dell, S. L.; Sulkanen, M. E.; Swartz, D. A.; Tennant, A. F.; Weisskopf, M. C.; Zirnstein, G.; McDermott, W. C.

1997-01-01

X-ray calibration of the Advanced X-ray Astrophysics Facility (AXAF) observatory at the MSFC X-Ray Calibration Facility (XRCF) made novel use of the x-ray continuum from a conventional electron-impact source. Taking advantage of the good spectral resolution of solid-state detectors, continuum measurements proved advantageous in calibrating the effective area of AXAF's High-Resolution Mirror Assembly (HRMA) and in verifying its alignment to the XRCF's optical axis.

The Far Infrared Lines of OH as Molecular Cloud Diagnostics

NASA Technical Reports Server (NTRS)

Smith, Howard A.

2004-01-01

Future IR missions should give some priority to high resolution spectroscopic observations of the set of far-IR transitions of OH. There are 15 far-IR lines arising between the lowest eight rotational levels of OH, and ISO detected nine of them. Furthermore, ISO found the OH lines, sometimes in emission and sometimes in absorption, in a wide variety of galactic and extragalactic objects ranging from AGB stars to molecular clouds to active galactic nuclei and ultra-luminous IR galaxies. The ISO/LWS Fabry-Perot resolved the 119 m doublet line in a few of the strong sources. This set of OH lines provides a uniquely important diagnostic for many reasons: the lines span a wide wavelength range (28.9 m to 163.2 m); the transitions have fast radiative rates; the abundance of the species is relatively high; the IR continuum plays an important role as a pump; the contribution from shocks is relatively minor; and, not least, the powerful centimeter-wave radiation from OH allows comparison with radio and VLBI datasets. The problem is that the large number of sensitive free parameters, and the large optical depths of the strongest lines, make modeling the full set a difficult job. The SWAS montecarlo radiative transfer code has been used to analyze the ISO/LWS spectra of a number of objects with good success, including in both the lines and the FIR continuum; the DUSTY radiative transfer code was used to insure a self-consistent continuum. Other far IR lines including those from H2O, CO, and [OI] are also in the code. The OH lines all show features which future FIR spectrometers should be able to resolve, and which will enable further refinements in the details of each cloud's structure. Some examples are given, including the case of S140, for which independent SWAS data found evidence for bulk flows.

Looking for high-mass young stellar objects: H2O and OH masers in ammonia cores

NASA Astrophysics Data System (ADS)

Codella, C.; Cesaroni, R.; López-Sepulcre, A.; Beltrán, M. T.; Furuya, R.; Testi, L.

2010-02-01

Context. The earliest stages of high-mass star formation have yet to be characterised well, because high-angular resolution observations are required to infer the properties of the molecular gas hosting the newly formed stars. Aims: We search for high-mass molecular cores in a large sample of 15 high-mass star-forming regions that are observed at high-angular resolution, extending a pilot survey based on a smaller number of objects. Methods: The sample was chosen from surveys of H2O and OH masers to favour the earliest phases of high-mass star formation. Each source was first observed with the 32-m single-dish Medicina antenna in the (1, 1) and (2, 2) inversion transitions at 1.3 cm of ammonia, which is an excellent tracer of dense gas. High-resolution maps in the NH3(2, 2) and (3, 3) lines and the 1.3 cm continuum were obtained successively with the VLA interferometer. Results: We detect continuum emission in almost all the observed star-forming regions, which corresponds to extended and UCHii regions created by young stellar objects with typical luminosities of ˜10^4~L⊙. However, only in three cases do we find a projected overlap between Hii regions and H2O and OH maser spots. On the other hand, the VLA images detect eight ammonia cores closely associated with the maser sources. The ammonia cores have sizes of ˜10^4 AU, and high masses (up to 104M⊙), and are very dense (from ˜10^6 to a few ×10^9 cm-3). The typical relative NH3 abundance is ≤10-7, in agreement with previous measurements in high-mass star-forming regions. Conclusions: The statistical analysis of the distribution between H2O and OH masers, NH3 cores, and Hii regions confirms that the earliest stages of high-mass star formation are characterised by high-density molecular cores with temperatures of on average ≥30 K, either without a detectable ionised region or associated with a hypercompact Hii region.

KINEMATICS OF THE OUTFLOW FROM THE YOUNG STAR DG TAU B: ROTATION IN THE VICINITIES OF AN OPTICAL JET

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zapata, Luis A.; Lizano, Susana; Rodríguez, Luis F.

2015-01-10

We present {sup 12}CO(2-1) line and 1300 μm continuum observations made with the Submillimeter Array of the young star DG Tau B. We find, in the continuum observations, emission arising from the circumstellar disk surrounding DG Tau B. The {sup 12}CO(2-1) line observations, on the other hand, revealed emission associated with the disk and the asymmetric outflow related with this source. Velocity asymmetries about the flow axis are found over the entire length of the flow. The amplitude of the velocity differences is of the order of 1-2 km s{sup –1} over distances of about 300-400 AU. We interpret themmore » as a result of outflow rotation. The sense of the outflow and disk rotation is the same. Infalling gas from a rotating molecular core cannot explain the observed velocity gradient within the flow. Magneto-centrifugal disk winds or photoevaporated disk winds can produce the observed rotational speeds if they are ejected from a Keplerian disk at radii of several tens of AU. Nevertheless, these slow winds ejected from large radii are not very massive, and cannot account for the observed linear momentum and angular momentum rates of the molecular flow. Thus, the observed flow is probably entrained material from the parent cloud. DG Tau B is a good laboratory to model in detail the entrainment process and see if it can account for the observed angular momentum.« less

Calculations of atmospheric transmittance in the 11 micrometer window for estimating skin temperature from VISSR infrared brightness temperatures

NASA Technical Reports Server (NTRS)

Chesters, D.

1984-01-01

An algorithm for calculating the atmospheric transmittance in the 10 to 20 micro m spectral band from a known temperature and dewpoint profile, and then using this transmittance to estimate the surface (skin) temperature from a VISSR observation in the 11 micro m window is presented. Parameterizations are drawn from the literature for computing the molecular absorption due to the water vapor continuum, water vapor lines, and carbon dioxide lines. The FORTRAN code is documented for this application, and the sensitivity of the derived skin temperature to variations in the model's parameters is calculated. The VISSR calibration uncertainties are identified as the largest potential source of error.

The Nature of VeLLOs

NASA Astrophysics Data System (ADS)

Huard, Tracy L.; Pound, Marc W.; Mundy, Lee; Dunham, Michael

2018-01-01

Very Low Luminosity Objects (VeLLOs) are young stellar sources that are defined by luminosities less than 0.1 solar luminosity and rising mid-infrared spectral energy distributions. But, what exactly are they? Brown dwarfs or low-mass stars in formation? Systems exhibiting low accretion rates? Extremely young objects? We have completed an ALMA survey of 33 candidates in the nearby Serpens, Ophiuchus, and Lupus star-forming molecular clouds. Continuum emission at 1.3 mm, consistent with the presence of an inner envelope and/or disk, was detected toward 17 candidates, with at least 6 of these candidates exhibiting CO outflow emission, suggesting ongoing formation. We will present these observations and results, and discuss their implications concerning the nature of VeLLOs.

Modeling Protostar Envelopes and Disks Seen With ALMA: A Focus on L1527 Kinematics

NASA Astrophysics Data System (ADS)

Terebey, Susan; Flores Rivera, Lizxandra; Willacy, Karen

2018-06-01

ALMA probes continuum and spectral line emission from protostars that comes from both the envelope and circumstellar disk. The dust and gas emit on a variety of spatial scales, ranging from sub-arcseconds for disks to roughly 10 arcseconds for envelopes for nearby protostars. We present models of what ALMA should detect that incorporate a self-consistent collapse solution, radiative transfer, and realistic dust properties. Molecular abundances are also calculated; we present results for CO and isotopologues for the Class 0 source L1527. Results for the outer disk show that there can be significant differences from standard assumptions due to the effect of CO freeze out and non-Keplerian dynamics.

New Developments in the Embedded Statistical Coupling Method: Atomistic/Continuum Crack Propagation

NASA Technical Reports Server (NTRS)

Saether, E.; Yamakov, V.; Glaessgen, E.

2008-01-01

A concurrent multiscale modeling methodology that embeds a molecular dynamics (MD) region within a finite element (FEM) domain has been enhanced. The concurrent MD-FEM coupling methodology uses statistical averaging of the deformation of the atomistic MD domain to provide interface displacement boundary conditions to the surrounding continuum FEM region, which, in turn, generates interface reaction forces that are applied as piecewise constant traction boundary conditions to the MD domain. The enhancement is based on the addition of molecular dynamics-based cohesive zone model (CZM) elements near the MD-FEM interface. The CZM elements are a continuum interpretation of the traction-displacement relationships taken from MD simulations using Cohesive Zone Volume Elements (CZVE). The addition of CZM elements to the concurrent MD-FEM analysis provides a consistent set of atomistically-based cohesive properties within the finite element region near the growing crack. Another set of CZVEs are then used to extract revised CZM relationships from the enhanced embedded statistical coupling method (ESCM) simulation of an edge crack under uniaxial loading.

The JCMT Plane Survey: first complete data release - emission maps and compact source catalogue

NASA Astrophysics Data System (ADS)

Eden, D. J.; Moore, T. J. T.; Plume, R.; Urquhart, J. S.; Thompson, M. A.; Parsons, H.; Dempsey, J. T.; Rigby, A. J.; Morgan, L. K.; Thomas, H. S.; Berry, D.; Buckle, J.; Brunt, C. M.; Butner, H. M.; Carretero, D.; Chrysostomou, A.; Currie, M. J.; deVilliers, H. M.; Fich, M.; Gibb, A. G.; Hoare, M. G.; Jenness, T.; Manser, G.; Mottram, J. C.; Natario, C.; Olguin, F.; Peretto, N.; Pestalozzi, M.; Polychroni, D.; Redman, R. O.; Salji, C.; Summers, L. J.; Tahani, K.; Traficante, A.; diFrancesco, J.; Evans, A.; Fuller, G. A.; Johnstone, D.; Joncas, G.; Longmore, S. N.; Martin, P. G.; Richer, J. S.; Weferling, B.; White, G. J.; Zhu, M.

2017-08-01

We present the first data release of the James Clerk Maxwell Telescope Plane Survey (JPS), the JPS Public Release 1. JPS is an 850-μm continuum survey of six fields in the northern inner Galactic plane in a longitude range of ℓ = 7°-63°, made with the Submillimetre Common-User Bolometer Array 2. This first data release consists of emission maps of the six JPS regions with an average pixel-to-pixel noise of 7.19 mJy beam-1, when smoothed over the beam, and a compact source catalogue containing 7813 sources. The 95 per cent completeness limits of the catalogue are estimated at 0.04 Jy beam-1 and 0.3 Jy for the peak and integrated flux densities, respectively. The emission contained in the compact source catalogue is 42 ± 5 per cent of the total and, apart from the large-scale (greater than 8 arcmin) emission, there is excellent correspondence with features in the 500-μm Herschel maps. We find that, with two-dimensional matching, 98 ± 2 per cent of sources within the fields centred at ℓ = 20°, 30°, 40° and 50° are associated with molecular clouds, with 91 ± 3 per cent of the ℓ = 30° and 40° sources associated with dense molecular clumps. Matching the JPS catalogue to Herschel 70-μm sources, we find that 38 ± 1 per cent of sources show evidence of ongoing star formation. The JPS Public Release 1 images and catalogue will be a valuable resource for studies of star formation in the Galaxy and the role of environment and spiral arms in the star formation process.

Model Reduction in Biomechanics

NASA Astrophysics Data System (ADS)

Feng, Yan

The mechanical characteristic of the cell is primarily performed by the cytoskeleton. Microtubules, actin, and intermediate filaments are the three main cytoskeletal polymers. Of these, microtubules are the stiffest and have multiple functions within a cell that include: providing tracks for intracellular transport, transmitting the mechanical force necessary for cell division during mitosis, and providing sufficient stiffness for propulsion in flagella and cilia. Microtubule mechanics has been studied by a variety of methods: detailed molecular dynamics (MD), coarse-grained models, engineering type models, and elastic continuum models. In principle, atomistic MD simulations should be able to predict all desired mechanical properties of a single molecule, however, in practice the large computational resources are required to carry out a simulation of larger biomolecular system. Due to the limited accessibility using even the most ambitious all-atom models and the demand for the multiscale molecular modeling and simulation, the emergence of the reduced models is critically important to provide the capability for investigating the biomolecular dynamics that are critical to many biological processes. Then the coarse-grained models, such as elastic network models and anisotropic network models, have been shown to bequite accurate in predicting microtubule mechanical response, but still requires significant computational resources. On the other hand, the microtubule is treated as comprising materials with certain continuum material properties. Such continuum models, especially Euler-Bernoulli beam models, are often used to extract mechanical parameters from experimental results. The microtubule is treated as comprising materials with certain continuum material properties. Such continuum models, especially Euler-Bernoulli beam models in which the biomolecular system is assumed as homogeneous isotropic materials with solid cross-sections, are often used to extract mechanical parameters from experimental results. However, in real biological world, these homogeneous and isotropic assumptions are usually invalidate. Thus, instead of using hypothesized model, a specific continuum model at mesoscopic scale can be introduced based upon data reduction of the results from molecular simulations at atomistic level. Once a continuum model is established, it can provide details on the distribution of stresses and strains induced within the biomolecular system which is useful in determining the distribution and transmission of these forces to the cytoskeletal and sub-cellular components, and help us gain a better understanding in cell mechanics. A data-driven model reduction approach to the problem of microtubule mechanics as an application is present, a beam element is constructed for microtubules based upon data reduction of the results from molecular simulation of the carbon backbone chain of alphabeta-tubulin dimers. The data base of mechanical responses to various types of loads from molecular simulation is reduced to dominant modes. The dominant modes are subsequently used to construct the stiffness matrix of a beam element that captures the anisotropic behavior and deformation mode coupling that arises from a microtubule's spiral structure. In contrast to standard Euler-Bernoulli or Timoshenko beam elements, the link between forces and node displacements results not from hypothesized deformation behavior, but directly from the data obtained by molecular scale simulation. Differences between the resulting microtubule data-driven beam model (MTDDBM) and standard beam elements are presented, with a focus on coupling of bending, stretch, shear deformations. The MTDDBM is just as economical to use as a standard beam element, and allows accurate reconstruction of the mechanical behavior of structures within a cell as exemplified in a simple model of a component element of the mitotic spindle.

Continuum generation in optical fibers for high-resolution holographic coherence domain imaging application

NASA Astrophysics Data System (ADS)

Li, Linghui; Gruzdev, Vitaly; Yu, Ping; Chen, J. K.

2009-02-01

High pulse energy continuum generation in conventional multimode optical fibers has been studied for potential applications to a holographic optical coherence imaging system. As a new imaging modality for the biological tissue imaging, high-resolution holographic optical coherence imaging requires a broadband light source with a high brightness, a relatively low spatial coherence and a high stability. A broadband femtosecond laser can not be used as the light source of holographic imaging system since the laser creates a lot of speckle patterns. By coupling high peak power femtosecond laser pulses into a multimode optical fiber, nonlinear optical effects cause a continuum generation that can be served as a super-bright and broadband light source. In our experiment, an amplified femtosecond laser was coupled into the fiber through a microscopic objective. We measured the FWHM of the continuum generation as a function of incident pulse energy from 80 nJ to 800 μJ. The maximum FWHM is about 8 times higher than that of the input pulses. The stability was analyzed at different pump energies, integration times and fiber lengths. The spectral broadening and peak position show that more than two processes compete in the fiber.

Relativistic corrections and non-Gaussianity in radio continuum surveys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maartens, Roy; Zhao, Gong-Bo; Bacon, David

Forthcoming radio continuum surveys will cover large volumes of the observable Universe and will reach to high redshifts, making them potentially powerful probes of dark energy, modified gravity and non-Gaussianity. We consider the continuum surveys with LOFAR, WSRT and ASKAP, and examples of continuum surveys with the SKA. We extend recent work on these surveys by including redshift space distortions and lensing convergence in the radio source auto-correlation. In addition we compute the general relativistic (GR) corrections to the angular power spectrum. These GR corrections to the standard Newtonian analysis of the power spectrum become significant on scales near andmore » beyond the Hubble scale at each redshift. We find that the GR corrections are at most percent-level in LOFAR, WODAN and EMU surveys, but they can produce O(10%) changes for high enough sensitivity SKA continuum surveys. The signal is however dominated by cosmic variance, and multiple-tracer techniques will be needed to overcome this problem. The GR corrections are suppressed in continuum surveys because of the integration over redshift — we expect that GR corrections will be enhanced for future SKA HI surveys in which the source redshifts will be known. We also provide predictions for the angular power spectra in the case where the primordial perturbations have local non-Gaussianity. We find that non-Gaussianity dominates over GR corrections, and rises above cosmic variance when f{sub NL}∼>5 for SKA continuum surveys.« less

Anisotropic Auger emission from molecules

NASA Astrophysics Data System (ADS)

Becker, U.; Menzel, A.

1995-05-01

Auger decay of molecules shows normally no or very little anisotropy. However, there are two important exceptions: resonant Auger decay and normal Auger decay in the vicinity of a molecular shape resonance, depending on the symmetry of the resonantly excited state. Because these symmetries are associated with preferred molecular orientations when dipole allowed photoabsorption takes place, the subsequent Auger decay will be effected by this photon induced molecular alignment. This statement holds also in case of K-shell photo-excitation and -ionization as has been demonstrated recently for the case of CO [O. Hemmers, F. Heiser, R. Wehlitz, J. Eiben and U. Becker, Phys. Rev. Lett. 71 (1993) 987]. However, this close relationship between absorption anisotropy and Auger-emission anisotropy is only fulfilled for the lowest bound and continuum resonances, it breaks down when higher and higher Rydbergorbitals are reached. Another source of anisotropic Auger emission is the fast dissociation of the excited molecule before Auger decay takes place. In this case the anisotropy reflects more the symmetry of the atomic components (LCAO) rather than the symmetry of the whole molecular state. The Auger spectroscopy of dissociating molecules allows therefore to examine the fractional intensities of these components in some detail.

Multiresolution molecular mechanics: Implementation and efficiency

NASA Astrophysics Data System (ADS)

Biyikli, Emre; To, Albert C.

2017-01-01

Atomistic/continuum coupling methods combine accurate atomistic methods and efficient continuum methods to simulate the behavior of highly ordered crystalline systems. Coupled methods utilize the advantages of both approaches to simulate systems at a lower computational cost, while retaining the accuracy associated with atomistic methods. Many concurrent atomistic/continuum coupling methods have been proposed in the past; however, their true computational efficiency has not been demonstrated. The present work presents an efficient implementation of a concurrent coupling method called the Multiresolution Molecular Mechanics (MMM) for serial, parallel, and adaptive analysis. First, we present the features of the software implemented along with the associated technologies. The scalability of the software implementation is demonstrated, and the competing effects of multiscale modeling and parallelization are discussed. Then, the algorithms contributing to the efficiency of the software are presented. These include algorithms for eliminating latent ghost atoms from calculations and measurement-based dynamic balancing of parallel workload. The efficiency improvements made by these algorithms are demonstrated by benchmark tests. The efficiency of the software is found to be on par with LAMMPS, a state-of-the-art Molecular Dynamics (MD) simulation code, when performing full atomistic simulations. Speed-up of the MMM method is shown to be directly proportional to the reduction of the number of the atoms visited in force computation. Finally, an adaptive MMM analysis on a nanoindentation problem, containing over a million atoms, is performed, yielding an improvement of 6.3-8.5 times in efficiency, over the full atomistic MD method. For the first time, the efficiency of a concurrent atomistic/continuum coupling method is comprehensively investigated and demonstrated.

VizieR Online Data Catalog: ALMA 106GHz continuum observations in Chamaeleon I (Dunham+, 2016)

NASA Astrophysics Data System (ADS)

Dunham, M. M.; Offner, S. S. R.; Pineda, J. E.; Bourke, T. L.; Tobin, J. J.; Arce, H. G.; Chen, X.; di, Francesco J.; Johnstone, D.; Lee, K. I.; Myers, P. C.; Price, D.; Sadavoy, S. I.; Schnee, S.

2018-02-01

We obtained ALMA observations of every source in Chamaleon I detected in the single-dish 870 μm LABOCA survey by Belloche et al. (2011, J/A+A/527/A145), except for those listed as likely artifacts (1 source), residuals from bright sources (7 sources), or detections tentatively associated with YSOs (3 sources). We observed 73 sources from the initial list of 84 objects identified by Belloche et al. (2011, J/A+A/527/A145). We observed the 73 pointings using the ALMA Band 3 receivers during its Cycle 1 campaign between 2013 November 29 and 2014 March 08. Between 25 and 27 antennas were available for our observations, with the array configured in a relatively compact configuration to provide a resolution of approximately 2" FWHM (300 AU at the distance to Chamaeleon I). Each target was observed in a single pointing with approximately 1 minute of on-source integration time. Three out of the four available spectral windows were configured to measure the continuum at 101, 103, and 114 GHz, each with a bandwidth of 2 GHz, for a total continuum bandwidth of 6 GHz (2.8 mm) at a central frequency of 106 GHz. (2 data files).

Massive Star Formation of the SGR a East H (sub II) Regions Near the Galactic Center

NASA Technical Reports Server (NTRS)

Yusef-Zadeh, F.; Lacy, J. H.; Wardle, M.; Whitney, B.; Bushouse, H.; Roberts, D. A.; Arendt, R. G.

2010-01-01

A group of four compact H II regions associated with the well-known 50 km/s molecular cloud is the closest site of on-going star formation to the dynamical center of the Galaxy, at a projected distance of approximately 6 pc. We present a study of ionized gas based on the [Ne II] (12.8 micron) line, as well as multi-frequency radio continuum, Hubble Space Telescope Pa alpha, and Spitzer Infrared Array Camera observations of the most compact member of the H II group, Sgr A East H II D. The radio continuum image at 6 cm shows that this source breaks up into two equally bright ionized features, D1 and D2. The spectral energy distribution of the D source is consistent with it being due to a 25 =/- 3 solar mass star with a luminosity of 8 +/- 3 x 10(exp 4) Solar luminosity . The inferred mass, effective temperature of the UV source, and the ionization rate are compatible with a young O9-B0 star. The ionized features D1 and D2 are considered to be ionized by UV radiation collimated by an accretion disk. We consider that the central massive star photoevaporates its circumstellar disk on a timescale of 3x (exp 4) years giving a mass flux approximately 3 x 10(exp -5) Solar Mass / year and producing the ionized material in D1 and D2 expanding in an inhomogeneous medium. The ionized gas kinematics, as traced by the [Ne II] emission, is difficult to interpret, but it could be explained by the interaction of a bipolar jet with surrounding gas along with what appears to be a conical wall of lower velocity gas. The other H II regions, Sgr A East A-C, have morphologies and kinematics that more closely resemble cometary flows seen in other compact H II regions, where gas moves along a paraboloidal surface formed by the interaction of a stellar wind with a molecular cloud.

Evolution of Cold Circumstellar Dust around Solar-type Stars

NASA Astrophysics Data System (ADS)

Carpenter, John M.; Wolf, Sebastian; Schreyer, Katharina; Launhardt, Ralf; Henning, Thomas

2005-02-01

We present submillimeter (Caltech Submillimeter Observatory 350 μm) and millimeter (Swedish-ESO Submillimetre Telescope [SEST] 1.2 mm, Owens Valley Radio Observatory [OVRO] 3 mm) photometry for 127 solar-type stars from the Formation and Evolution of Planetary Systems Spitzer Legacy program that have masses between ~0.5 and 2.0 Msolar and ages from ~3 Myr to 3 Gyr. Continuum emission was detected toward four stars with a signal-to-noise ratio>=3: the classical T Tauri stars RX J1842.9-3532, RX J1852.3-3700, and PDS 66 with SEST, and the debris-disk system HD 107146 with OVRO. RX J1842.9-3532 and RX J1852.3-3700 are located in projection near the R CrA molecular cloud, with estimated ages of ~10 Myr (Neuhäuser et al.), whereas PDS 66 is a probable member of the ~20 Myr old Lower Centaurus-Crux subgroup of the Scorpius-Centaurus OB association (Mamajek et al.). The continuum emission toward these three sources is unresolved at the 24" SEST resolution and likely originates from circumstellar accretion disks, each with estimated dust masses of ~5×10-5 Msolar. Analysis of the visibility data toward HD 107146 (age~80-200 Myr) indicates that the 3 mm continuum emission is centered on the star within the astrometric uncertainties and resolved with a Gaussian-fit FWHM size of (6.5"+/-1.4")×(4.2"+/-1.3"), or 185AU×120 AU. The results from our continuum survey are combined with published observations to quantify the evolution of dust mass with time by comparing the mass distributions for samples with different stellar ages. The frequency distribution of circumstellar dust masses around solar-type stars in the Taurus molecular cloud (age~2 Myr) is distinguished from that around 3-10 Myr and 10-30 Myr old stars at a significance level of ~1.5 and ~3 σ, respectively. These results suggest a decrease in the mass of dust contained in small dust grains and/or changes in the grain properties by stellar ages of 10-30 Myr, consistent with previous conclusions. Further observations are needed to determine if the evolution in the amount of cold dust occurs on even shorter timescales.

Multi-Length Scale-Enriched Continuum-Level Material Model for Kevlar (registered trademark)-Fiber-Reinforced Polymer-Matrix Composites

DTIC Science & Technology

2013-03-01

of coarser-scale materials and structures containing Kevlar fibers (e.g., yarns, fabrics, plies, lamina, and laminates ). Journal of Materials...Multi-Length Scale-Enriched Continuum-Level Material Model for Kevlar -Fiber-Reinforced Polymer-Matrix Composites M. Grujicic, B. Pandurangan, J.S...extensive set of molecular-level computational analyses regarding the role of various microstructural/morphological defects on the Kevlar fiber

Haro 11: Where is the Lyman Continuum Source?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keenan, Ryan P.; Oey, M. S.; Jaskot, Anne E.

2017-10-10

Identifying the mechanism by which high-energy Lyman continuum (LyC) photons escaped from early galaxies is one of the most pressing questions in cosmic evolution. Haro 11 is the best known local LyC-leaking galaxy, providing an important opportunity to test our understanding of LyC escape. The observed LyC emission in this galaxy presumably originates from one of the three bright, photoionizing knots known as A, B, and C. It is known that Knot C has strong Ly α emission, and Knot B hosts an unusually bright ultraluminous X-ray source, which may be a low-luminosity active galactic nucleus. To clarify the LyCmore » source, we carry out ionization-parameter mapping (IPM) by obtaining narrow-band imaging from the Hubble Space Telescope WFC3 and ACS cameras to construct spatially resolved ratio maps of [O iii]/[O ii] emission from the galaxy. IPM traces the ionization structure of the interstellar medium and allows us to identify optically thin regions. To optimize the continuum subtraction, we introduce a new method for determining the best continuum scale factor derived from the mode of the continuum-subtracted, image flux distribution. We find no conclusive evidence of LyC escape from Knots B or C, but instead we identify a high-ionization region extending over at least 1 kpc from Knot A. This knot shows evidence of an extremely young age (≲1 Myr), perhaps containing very massive stars (>100 M {sub ⊙}). It is weak in Ly α , so if it is confirmed as the LyC source, our results imply that LyC emission may be independent of Ly α emission.« less

A continuum deformation theory for metal-matrix composites at high temperature

NASA Technical Reports Server (NTRS)

Robinson, D. N.

1987-01-01

A continuum theory is presented for representing the high temperature, time dependent, hereditary deformation behavior of metallic composites that can be idealized as pseudohomogeneous continua with locally definable directional characteristics. Homogenization of textured materials (molecular, granular, fibrous) and applicability of continuum mechanics in structural applications depends on characteristic body dimensions, the severity of gradients (stress, temperature, etc.) in the structure and the relative size of the internal structure (cell size) of the material. The point of view taken here is that the composite is a material in its own right, with its own properties that can be measured and specified for the composite as a whole.

pacce: Perl algorithm to compute continuum and equivalent widths

NASA Astrophysics Data System (ADS)

Riffel, Rogério; Borges Vale, Tibério

2011-08-01

We present Perl Algorithm to Compute continuum and Equivalent Widths ( pacce). We describe the methods used in the computations and the requirements for its usage. We compare the measurements made with pacce and "manual" ones made using iraf splot task. These tests show that for synthetic simple stellar population (SSP) models the equivalent widths strengths are very similar (differences ≲0.2 Å) for both measurements. In real stellar spectra, the correlation between both values is still very good, but with differences of up to 0.5 Å. pacce is also able to determine mean continuum and continuum at line center values, which are helpful in stellar population studies. In addition, it is also able to compute the uncertainties in the equivalent widths using photon statistics. The code is made available for the community through the web at http://www.if.ufrgs.br/~riffel/software.html .

A 33 GHz Survey of Local Major Mergers: Estimating the Sizes of the Energetically Dominant Regions from High-resolution Measurements of the Radio Continuum

NASA Astrophysics Data System (ADS)

Barcos-Muñoz, L.; Leroy, A. K.; Evans, A. S.; Condon, J.; Privon, G. C.; Thompson, T. A.; Armus, L.; Díaz-Santos, T.; Mazzarella, J. M.; Meier, D. S.; Momjian, E.; Murphy, E. J.; Ott, J.; Sanders, D. B.; Schinnerer, E.; Stierwalt, S.; Surace, J. A.; Walter, F.

2017-07-01

We present Very Large Array observations of the 33 GHz radio continuum emission from 22 local ultraluminous and luminous infrared (IR) galaxies (U/LIRGs). These observations have spatial (angular) resolutions of 30-720 pc (0.″07-0.″67) in a part of the spectrum that is likely to be optically thin. This allows us to estimate the size of the energetically dominant regions. We find half-light radii from 30 pc to 1.7 kpc. The 33 GHz flux density correlates well with the IR emission, and we take these sizes as indicative of the size of the region that produces most of the energy. Combining our 33 GHz sizes with unresolved measurements, we estimate the IR luminosity and star formation rate per area and the molecular gas surface and volume densities. These quantities span a wide range (4 dex) and include some of the highest values measured for any galaxy (e.g., {{{Σ }}}{SFR}33 {GHz}≤slant {10}4.1 {M}⊙ {{yr}}-1 {{kpc}}-2). At least 13 sources appear Compton thick ({N}{{H}}33 {GHz}≥slant {10}24 {{cm}}-2). Consistent with previous work, contrasting these data with observations of normal disk galaxies suggests a nonlinear and likely multivalued relation between star formation rate and molecular gas surface density, though this result depends on the adopted CO-to-H2 conversion factor and the assumption that our 33 GHz sizes apply to the gas. Eleven sources appear to exceed the luminosity surface density predicted for starbursts supported by radiation pressure and supernova feedback; however, we note the need for more detailed observations of the inner disk structure. U/LIRGs with higher surface brightness exhibit stronger [C II] 158 μm deficits, consistent with the suggestion that high energy densities drive this phenomenon.

Highly Resolved Studies of Vacuum Ultraviolet Photoionization Dynamics

NASA Astrophysics Data System (ADS)

Kakar, Sandeep

We use measurements of dispersed fluorescence from electronically excited photoions to study fundamental aspects of intramolecular dynamics. Our experimental innovations make it possible to obtain highly resolved photoionization data that offer qualitative insights into molecular scattering. In particular, we obtain vibrationally resolved data to probe coupling between the electronic and nuclear degrees of freedom by studying the distribution of vibrational energy among photoions. Vibrationally resolved branching ratios are measured over a broad spectral range of excitation energy and their non-Franck-Condon behavior is used as a tool to investigate two diverse aspects of shape resonant photoionization. First, vibrational branching ratios are obtained for the SiF_4 5a _1^{-1} and CS_2 5sigma_{rm u} ^{-1} photoionization channels to help elucidate the microscopic aspects of shape resonant wavefunction for polyatomic molecules. It is shown that in such molecules the shape resonant wavefunction is not necessarily attributable to a specific bond in the molecule. Second, the multichannel aspect of shape resonant photoionization dynamics, reflected in continuum channel coupling, is investigated by obtaining vibrational branching ratios for the 2 sigma_{rm u}^{ -1} and 4sigma^{ -1} photoionization of the isoelectronic molecules N_2 and CO, respectively. These data indicate that effects of continuum coupling may be widespread. We also present the first set of rotationally resolved data over a wide energy range for the 2 sigma_{rm u}^{ -1} photoionization of N_2. These data probe the partitioning of the angular momentum between the photoelectron and photoion, and highlight the multicenter nature of the molecular potential. These case studies illustrate the utility of dispersed fluorescence measurements as a complement to photoelectron spectroscopy for obtaining highly resolved data for molecular photoionization. These measurements makes it possible to probe intrinsically molecular aspects, such as the vibration and rotation, of photoionization dynamics over an extended spectral range when used in conjunction with synchrotron radiation as the exciting source. Furthermore, the high resolution made possible by this technique provides high selectivity for accessing weaker ionization channels which are the ones strongly affected by resonant activity, and the present study repeatedly stresses the importance of this capability in discovering and deciphering new trends in resonant molecular ionization dynamics.

Soft particles at a fluid interface

NASA Astrophysics Data System (ADS)

Mehrabian, Hadi; Harting, Jens; Snoeijer, Jacco H.

2015-11-01

Particles added to a fluid interface can be used as a surface stabilizer in the food, oil and cosmetic industries. As an alternative to rigid particles, it is promising to consider highly deformable particles that can adapt their conformation at the interface. In this study, we compute the shapes of soft elastic particles using molecular dynamics simulations of a cross-linked polymer gel, complemented by continuum calculations based on the linear elasticity. It is shown that the particle shape is not only affected by the Young's modulus of the particle, but also strongly depends on whether the gel is partially or completely wetting the fluid interface. We find that the molecular simulations for the partially wetting case are very accurately described by the continuum theory. By contrast, when the gel is completely wetting the fluid interface the linear theory breaks down and we reveal that molecular details have a strong influence on the equilibrium shape.

Ion concentrations and velocity profiles in nanochannel electroosmotic flows

NASA Astrophysics Data System (ADS)

Qiao, R.; Aluru, N. R.

2003-03-01

Ion distributions and velocity profiles for electroosmotic flow in nanochannels of different widths are studied in this paper using molecular dynamics and continuum theory. For the various channel widths studied in this paper, the ion distribution near the channel wall is strongly influenced by the finite size of the ions and the discreteness of the solvent molecules. The classical Poisson-Boltzmann equation fails to predict the ion distribution near the channel wall as it does not account for the molecular aspects of the ion-wall and ion-solvent interactions. A modified Poisson-Boltzmann equation based on electrochemical potential correction is introduced to account for ion-wall and ion-solvent interactions. The electrochemical potential correction term is extracted from the ion distribution in a smaller channel using molecular dynamics. Using the electrochemical potential correction term extracted from molecular dynamics (MD) simulation of electroosmotic flow in a 2.22 nm channel, the modified Poisson-Boltzmann equation predicts the ion distribution in larger channel widths (e.g., 3.49 and 10.00 nm) with good accuracy. Detailed studies on the velocity profile in electro-osmotic flow indicate that the continuum flow theory can be used to predict bulk fluid flow in channels as small as 2.22 nm provided that the viscosity variation near the channel wall is taken into account. We propose a technique to embed the velocity near the channel wall obtained from MD simulation of electroosmotic flow in a narrow channel (e.g., 2.22 nm wide channel) into simulation of electroosmotic flow in larger channels. Simulation results indicate that such an approach can predict the velocity profile in larger channels (e.g., 3.49 and 10.00 nm) very well. Finally, simulation of electroosmotic flow in a 0.95 nm channel indicates that viscosity cannot be described by a local, linear constitutive relationship that the continuum flow theory is built upon and thus the continuum flow theory is not applicable for electroosmotic flow in such small channels.

Mid infra-red hyper-spectral imaging with bright super continuum source and fast acousto-optic tuneable filter for cytological applications.

NASA Astrophysics Data System (ADS)

Farries, Mark; Ward, Jon; Valle, Stefano; Stephens, Gary; Moselund, Peter; van der Zanden, Koen; Napier, Bruce

2015-06-01

Mid-IR imaging spectroscopy has the potential to offer an effective tool for early cancer diagnosis. Current development of bright super-continuum sources, narrow band acousto-optic tunable filters and fast cameras have made feasible a system that can be used for fast diagnosis of cancer in vivo at point of care. The performance of a proto system that has been developed under the Minerva project is described.

Relation between metric and decametric noise storm sources and microwave S-component emissions

NASA Technical Reports Server (NTRS)

Sakurai, K.

1974-01-01

Various activities are reported by taking into account the properties of the active region and its relationship to low frequency burst emissions observed by the IMP-6 satellite. The relation of metric noise continuum storms (200 MHz) with the S-component of microwave emissions (2800 MHz) are examined. Taking the results analyzed, a model on the growth of radio noise continuum sources in metric and decametric frequencies and its relation to microwave and other solar active phenomena are considered.

mdFoam+: Advanced molecular dynamics in OpenFOAM

NASA Astrophysics Data System (ADS)

Longshaw, S. M.; Borg, M. K.; Ramisetti, S. B.; Zhang, J.; Lockerby, D. A.; Emerson, D. R.; Reese, J. M.

2018-03-01

This paper introduces mdFoam+, which is an MPI parallelised molecular dynamics (MD) solver implemented entirely within the OpenFOAM software framework. It is open-source and released under the same GNU General Public License (GPL) as OpenFOAM. The source code is released as a publicly open software repository that includes detailed documentation and tutorial cases. Since mdFoam+ is designed entirely within the OpenFOAM C++ object-oriented framework, it inherits a number of key features. The code is designed for extensibility and flexibility, so it is aimed first and foremost as an MD research tool, in which new models and test cases can be developed and tested rapidly. Implementing mdFoam+ in OpenFOAM also enables easier development of hybrid methods that couple MD with continuum-based solvers. Setting up MD cases follows the standard OpenFOAM format, as mdFoam+ also relies upon the OpenFOAM dictionary-based directory structure. This ensures that useful pre- and post-processing capabilities provided by OpenFOAM remain available even though the fully Lagrangian nature of an MD simulation is not typical of most OpenFOAM applications. Results show that mdFoam+ compares well to another well-known MD code (e.g. LAMMPS) in terms of benchmark problems, although it also has additional functionality that does not exist in other open-source MD codes.

STAR FORMATION IN THE MOLECULAR CLOUD ASSOCIATED WITH THE MONKEY HEAD NEBULA: SEQUENTIAL OR SPONTANEOUS?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chibueze, James O.; Imura, Kenji; Omodaka, Toshihiro

2013-01-01

We mapped the (1,1), (2,2), and (3,3) lines of NH{sub 3} toward the molecular cloud associated with the Monkey Head Nebula (MHN) with a 1.'6 angular resolution using a Kashima 34 m telescope operated by the National Institute of Information and Communications Technology (NICT). The kinetic temperature of the molecular gas is 15-30 K in the eastern part and 30-50 K in the western part. The warmer gas is confined to a small region close to the compact H II region S252A. The cooler gas is extended over the cloud even near the extended H II region, the MHN. Wemore » made radio continuum observations at 8.4 GHz using the Yamaguchi 32 m radio telescope. The resultant map shows no significant extension from the H{alpha} image. This means that the molecular cloud is less affected by the MHN, suggesting that the molecular cloud did not form by the expanding shock of the MHN. Although the spatial distribution of the Wide-field Infrared Survey Explorer and Two Micron All Sky Survey point sources suggests that triggered low- and intermediate-mass star formation took place locally around S252A, but the exciting star associated with it should be formed spontaneously in the molecular cloud.« less

Soft X-ray continuum radiation from low-energy pinch discharges of hydrogen

NASA Astrophysics Data System (ADS)

Mills, R.; Booker, R.; Lu, Y.; Lu

2013-10-01

Under a study contracted by GEN3 Partners, spectra of high current pinch discharges in pure hydrogen and helium were recorded in the extreme ultraviolet radiation region at the Harvard Smithsonian Center for Astrophysics (CfA) in an attempt to reproduce experimental results published by BlackLight Power, Inc. (BLP) showing predicted continuum radiation due to hydrogen in the 10-30 nm region (Mills, R. L. and Lu, Y. 2010 Hydrino continuum transitions with cutoffs at 22.8 nm and 10.1 nm. Int. J. Hydrog. Energy 35, 8446-8456, doi:10.1016?j.ijhydene.2010.05.098). Alternative explanations were considered to the claimed interpretation of the continuum radiation as being that emitted during transitions of H to lower-energy states (hydrinos). Continuum radiation was observed at CfA in the 10-30 nm region that matched BLP's results. Considering the low energy of 5.2 J per pulse, the observed radiation in the energy range of about 120-40 eV, reference experiments and analysis of plasma gases, cryofiltration to remove contaminants, and spectra of the electrode metal, no conventional explanation was found in the prior or present work to be plausible including contaminants, electrode metal emission, and Bremsstrahlung, ion recombination, molecular or molecular ion band radiation, and instrument artifacts involving radicals and energetic ions reacting at the charge-coupled device and H2 re-radiation at the detector chamber. Moreover, predicted selective extraordinarily high-kinetic energy H was observed by the corresponding Doppler broadening of the Balmer α line.

The 1600 Å Emission Bump in Protoplanetary Disks: A Spectral Signature of H{sub 2}O Dissociation

DOE Office of Scientific and Technical Information (OSTI.GOV)

France, Kevin; Roueff, Evelyne; Abgrall, Hervé, E-mail: kevin.france@colorado.edu

The FUV continuum spectrum of many accreting pre-main sequence stars, Classical T Tauri Stars (CTTSs), does not continue smoothly from the well-studied Balmer continuum emission in the NUV, suggesting that additional processes contribute to the short-wavelength emission in these objects. The most notable spectral feature in the FUV continuum of some CTTSs is a broad emission approximately centered at 1600 Å, which has been referred to as the “1600 Å Bump.” The origin of this feature remains unclear. In an effort to better understand the molecular properties of planet-forming disks and the UV spectral properties of accreting protostars, we havemore » assembled archival FUV spectra of 37 disk-hosting systems observed by the Hubble Space Telescope -Cosmic Origins Spectrograph. Clear 1600 Å Bump emission is observed above the smooth, underlying 1100–1800 Å continuum spectrum in 19/37 Classical T Tauri disks in the HST -COS sample, with the detection rate in transition disks (8/8) being much higher than that in primordial or non-transition sources (11/29). We describe a spectral deconvolution analysis to separate the Bump (spanning 1490–1690 Å) from the underlying FUV continuum, finding an average Bump luminosity L (Bump) ≈ 7 × 10{sup 29} erg s{sup −1}. Parameterizing the Bump with a combination of Gaussian and polynomial components, we find that the 1600 Å Bump is characterized by a peak wavelength λ {sub o} = 1598.6 ± 3.3 Å, with FWHM = 35.8 ± 19.1 Å. Contrary to previous studies, we find that this feature is inconsistent with models of H{sub 2} excited by electron -impact. We show that this Bump makes up between 5%–50% of the total FUV continuum emission in the 1490–1690 Å band and emits roughly 10%–80% of the total fluorescent H{sub 2} luminosity for stars with well-defined Bump features. Energetically, this suggests that the carrier of the 1600 Å Bump emission is powered by Ly α photons. We argue that the most likely mechanism is Ly α -driven dissociation of H{sub 2}O in the inner disk, r ≲ 2 au. We demonstrate that non-thermally populated H{sub 2}O fragments can qualitatively account for the observed emission (discrete and continuum) and find that the average Ly α -driven H{sub 2}O dissociation rate is 1.7 × 10{sup 42} water molecules s{sup −1}.« less

Continuum and line spectra of degenerate dwarf X-ray sources

NASA Technical Reports Server (NTRS)

Lamb, D. Q.

1981-01-01

Recent observations of X-ray sources are summarized. Unresolved issues concerning these sources are discussed and an outline of the kinds of X-ray observations that would best advance the understanding of these sources is presented.

Exploring a multi-scale method for molecular simulation in continuum solvent model: Explicit simulation of continuum solvent as an incompressible fluid.

PubMed

Xiao, Li; Luo, Ray

2017-12-07

We explored a multi-scale algorithm for the Poisson-Boltzmann continuum solvent model for more robust simulations of biomolecules. In this method, the continuum solvent/solute interface is explicitly simulated with a numerical fluid dynamics procedure, which is tightly coupled to the solute molecular dynamics simulation. There are multiple benefits to adopt such a strategy as presented below. At this stage of the development, only nonelectrostatic interactions, i.e., van der Waals and hydrophobic interactions, are included in the algorithm to assess the quality of the solvent-solute interface generated by the new method. Nevertheless, numerical challenges exist in accurately interpolating the highly nonlinear van der Waals term when solving the finite-difference fluid dynamics equations. We were able to bypass the challenge rigorously by merging the van der Waals potential and pressure together when solving the fluid dynamics equations and by considering its contribution in the free-boundary condition analytically. The multi-scale simulation method was first validated by reproducing the solute-solvent interface of a single atom with analytical solution. Next, we performed the relaxation simulation of a restrained symmetrical monomer and observed a symmetrical solvent interface at equilibrium with detailed surface features resembling those found on the solvent excluded surface. Four typical small molecular complexes were then tested, both volume and force balancing analyses showing that these simple complexes can reach equilibrium within the simulation time window. Finally, we studied the quality of the multi-scale solute-solvent interfaces for the four tested dimer complexes and found that they agree well with the boundaries as sampled in the explicit water simulations.

The archetype-genome exemplar in molecular dynamics and continuum mechanics

NASA Astrophysics Data System (ADS)

Greene, M. Steven; Li, Ying; Chen, Wei; Liu, Wing Kam

2014-04-01

We argue that mechanics and physics of solids rely on a fundamental exemplar: the apparent properties of a system depend on the building blocks that comprise it. Building blocks are referred to as archetypes and apparent system properties as the system genome. Three entities are of importance: the archetype properties, the conformation of archetypes, and the properties of interactions activated by that conformation. The combination of these entities into the system genome is called assembly. To show the utility of the archetype-genome exemplar, this work presents the mathematical ingredients and computational implementation of theories in solid mechanics that are (1) molecular and (2) continuum manifestations of the assembly process. Both coarse-grained molecular dynamics (CGMD) and the archetype-blending continuum (ABC) theories are formulated then applied to polymer nanocomposites (PNCs) to demonstrate the impact the components of the assembly triplet have on a material genome. CGMD simulations demonstrate the sensitivity of nanocomposite viscosities and diffusion coefficients to polymer chain types (archetype), polymer-nanoparticle interaction potentials (interaction), and the structural configuration (conformation) of dispersed nanoparticles. ABC simulations show the contributions of bulk polymer (archetype) properties, occluded region of bound rubber (interaction) properties, and microstructural binary images (conformation) to predictions of linear damping properties, the Payne effect, and localization/size effects in the same class of PNC material. The paper is light on mathematics. Instead, the focus is on the usefulness of the archetype-genome exemplar to predict system behavior inaccessible to classical theories by transitioning mechanics away from heuristic laws to mechanism-based ones. There are two core contributions of this research: (1) presentation of a fundamental axiom—the archetype-genome exemplar—to guide theory development in computational mechanics, and (2) demonstrations of its utility in modern theoretical realms: CGMD, and generalized continuum mechanics.

The Cygnus OB2 Star Forming Complex

NASA Astrophysics Data System (ADS)

Rybarczyk, Daniel R.; Bania, Thomas

2018-01-01

Almost all astrophysical systems—from planets to stars to supernovae to entire galaxies—are impacted by the process of star formation. The brightest, most massive stars (OB stars) form in hot young clusters called OB associations. Cygnus OB2 is an OB association containing over 160 OB stars, making it one of the largest in the Milky Way Galaxy. At a distance of less than 1.5 kpc, its proximity to the Sun makes it optimal for assessing the process of Galactic star formation and its implications for stellar evolution, Galactic structure, and Galactic chemical evolution. Using existing data sets, we derive comprehensive maps of the distribution of thermal continuum, atomic, and molecular emission from the interstellar gas in Cyg OB2. The thermal continuum emission stems from the plasma ionized by OB stars. The atomic gas is probed by emission from atomic hydrogen, HI, at 21 cm wavelength. The molecular gas is traced by emission from the CO molecule which is a proxy for molecular hydrogen, H2. We combine these atomic and molecular data to derive a map of the total proton column density distribution in Cyg OB2. We also analyze the velocity fields of the OB stars, the atomic and molecular hydrogen gas, and the HII regions' radio recombination emission. As expected, we find HII regions to be spatially coincident with zones of higher cloud density. Surrounding the greatest concentration of OB stars is a cavity in the radio continuum and CO emission. This results from shock waves produced by the combined action of the high HII region pressure and winds from the OB stars. Such a distribution implies that Cyg OB2 is old enough to have evolved to this state.

Multi-wavelength study of NGC 281 A

NASA Technical Reports Server (NTRS)

Henning, TH.; Martin, K.; Reimann, H.-G.; Launhardt, R.; Leisawitz, D.; Zinnecker, H.

1994-01-01

We present a study of the molecular cloud NGC 281 A and the associated compact and young star cluster NGC 281 (AS 179). Optical photometry leads to a new distance of 3500 pc for the star cluster which is in good agreement with the kinematical distance of the adjacent molecular cloud NGC 281 A. The exciting star HD 5005 of the optical nebulosity is a Trapezium system with O6 III as photometric spectral type for the component HD 5005 AB. For the age of the star cluster we estimated a value of about 3 x 10(exp 6) yr. The (12)CO (2 to 1), (13)CO (2 to 1), and (12)CO (3 to 2) emission shows that the molecular cloud NGC 281 A consists of two cloud fragments. The western fragment is more compact and massive than the eastern fragment and contains an NH3 core. This core is associated with the IRAS source 00494+5617, an H2O maser, and 1.3 millimeter dust continuum radiation. Both cloud fragments contain altogether 22 IRAS point sources which mostly share the properties of young stellar objects. They have luminosities between 150 and 8800 solar luminosity. The maxima of the 60 and 100 micrometers HIRES maps correspond to the maxima of the (12)CO (3 to 2) emission. The NGC 281 A region shares many properties with the Orion Trapezium-BN/KL region the main differences being a larger separation between the cluster centroid and the new site of star formation as well as a lower mass and luminosity of the molecular cloud and the infrared cluster.

Crack Tip Dislocation Nucleation in FCC Solids

NASA Astrophysics Data System (ADS)

Knap, J.; Sieradzki, K.

1999-02-01

We present results of molecular dynamic simulations aimed at examining crack tip dislocation emission in fcc solids. The results are analyzed in terms of recent continuum formulations of this problem. In mode II, Au, Pd, and Pt displayed a new unanticipated mechanism of crack tip dislocation emission involving the creation of a pair of Shockley partials on a slip plane one plane below the crack plane. In mode I, for all the materials examined, Rice's continuum formulation [J. Mech. Phys. Solids 40, 239 (1992)] underestimated the stress intensity for dislocation emission by almost a factor of 2. Surface stress corrections to the emission criterion brought the agreement between continuum predictions and simulations to within 20%.

Stellar Population and Star Formation History of the Distant Galactic H II Regions NGC 2282 and Sh2-149

NASA Astrophysics Data System (ADS)

Dutta, S.; Mondal, S.; Jose, J.; Das, R. K.

2017-06-01

We present here the recent results on two distant Galactic H II regions, namely NGC 2282 and Sh2-149, obtained with multiwavelength observations. Our optical spectroscopic analysis of the bright sources have been used to identify the massive members, and to derive the fundamental parameters such as age and distance of these regions. Using IR color-color criteria and Hα-emission properties, we have identified and classified the candidate young stellar objects (YSOs) in these regions. The 12CO(1-0) continuum maps along with the K-band extinction maps, and spatial distribution of YSOs are used to investigate the structure and morphology of the molecular cloud associated with these H II regions. Overall analysis of these regions suggests that the star formation occurs at the locations of the denser gas, and we also find possible evidences of the induced star formation due to the feedback from massive stars to its surrounding molecular medium.

Determination of sulphur in various vegetables by solid sampling high-resolution electrothermal molecular absorption spectrometry.

PubMed

Gunduz, Sema; Akman, Suleyman

2015-04-01

Sulphur was determined in various vegetables via molecular absorption of carbon monosulphide (CS) at 258.056 nm using a solid sampling high resolution continuum source electrothermal atomic absorption spectrometer (SS HR-CS ETAAS). Samples were dried, ground and directly introduced into the ruthenium coated graphite furnace as 0.05 to 0.50mg. All determinations were performed using palladium+citric acid modifier and applying a pyrolysis temperature of 1000 °C and a volatilisation temperature of 2400 °C. The results were in good agreement with certified sulphur concentrations of various vegetal CRM samples applying linear calibration technique prepared from thioacetamide. The limit of detection and characteristic mass of the method were 7.5 and 8.7 ng of S, respectively. The concentrations of S in various spinach, leek, lettuce, radish, Brussels sprouts, zucchini and chard samples were determined. It was showed that distribution of sulphur in CRM and grinded food samples were homogeneous even in micro-scale. Copyright © 2014 Elsevier Ltd. All rights reserved.

K-shell photoabsorption coefficients of O2, CO2, CO, and N2O

NASA Technical Reports Server (NTRS)

Barrus, D. M.; Blake, R. L.; Burek, A. J.; Chambers, K. C.; Pregenzer, A. L.

1979-01-01

The total photoabsorption coefficient has been measured from 500 to 600 eV around the K edge of oxygen in gases O2, CO2, CO, and N2O by means of a gold continuum source and crystal spectrometer with better than 1-eV resolution. The cross sections are dominated by discrete molecular-orbital transitions below the K-edge energy. A few Rydberg transitions were barely detectable. Broad shape resonances appear at or above the K edge. Additional broad, weak features above the K edge possibly arise from shake up. Quantitative results are given that have about 10% accuracy except on the very strong peaks. All the measured features are discussed in relation to other related measurements and theory.

ALMA REVEALS POTENTIAL LOCALIZED DUST ENRICHMENT FROM MASSIVE STAR CLUSTERS IN II Zw 40

DOE Office of Scientific and Technical Information (OSTI.GOV)

Consiglio, S. Michelle; Turner, Jean L.; Beck, Sara

2016-12-10

We present subarcsecond images of submillimeter CO and continuum emission from a local galaxy forming massive star clusters: the blue compact dwarf galaxy II Zw 40. At ∼0.″4 resolution (20 pc), the CO(3-2), CO(1-0), 3 mm, and 870 μ m continuum maps illustrate star formation on the scales of individual molecular clouds. Dust contributes about one-third of the 870 μ m continuum emission, with free–free accounting for the rest. On these scales, there is not a good correspondence between gas, dust, and free–free emission. Dust continuum is enhanced toward the star-forming region as compared to the CO emission. We suggestmore » that an unexpectedly low and spatially variable gas-to-dust ratio is the result of rapid and localized dust enrichment of clouds by the massive clusters of the starburst.« less

Angular resolution and range of dipole-dipole correlations in water

NASA Astrophysics Data System (ADS)

Mathias, Gerald; Tavan, Paul

2004-03-01

We investigate the dipolar correlations in liquid water at angular resolution by molecular-dynamics simulations of a large periodic simulation system containing about 40 000 molecules. Because we are particularly interested in the long-range ordering, we use a simple three-point model for these molecules. The electrostatics is treated both by Ewald summation and by minimum image truncation combined with a reaction field approach. To gain insight into the angular dependence of the simulated dipolar ordering we introduce a suitable expansion of the molecular pair distribution function into a set of two-dimensional correlation functions. We show that these functions enable detailed insights into the shell structure of the dipolar ordering around a given water molecule. For these functions we derive analytical expressions in the particular case in which liquid water is conceived as a dielectric continuum. Comparisons of these continuum models with the correlation functions derived from the simulations yield the key result that liquid water behaves like a continuum dielectric beyond distances of about 15 Å from a given water molecule. We argue that this should be a generic property of water independent of our modeling. By comparison of the results of the two different electrostatics treatments with the continuum description we show that the boundary artifacts occurring in both methods are isotropically distributed and are locally small in the respective boundary regions.

Feasibility of high-resolution continuum source molecular absorption spectrometry in flame and furnace for sulphur determination in petroleum products

NASA Astrophysics Data System (ADS)

Kowalewska, Zofia

2011-07-01

For the first time, high-resolution molecular absorption spectrometry with a high-intensity xenon lamp as radiation source has been applied for the determination of sulphur in crude oil and petroleum products. The samples were analysed as xylene solutions using vaporisation in acetylene-air flame or in an electrothermally heated graphite furnace. The sensitive rotational lines of the CS molecule, belonging to the ∆ν = 0 vibrational sequence within the electronic transition X 1∑ + → A 1П, were applied. For graphite furnace molecular absorption spectrometry, the Pd + Mg organic modifier was selected. Strong interactions with Pd atoms enable easier decomposition of sulphur-containing compounds, likely through the temporal formation of Pd xS y molecules. At the 258.056 nm line, with the wavelength range covering central pixel ± 5 pixels and with application of interactive background correction, the detection limit was 14 ng in graphite furnace molecular absorption spectrometry and 18 mg kg -1 in flame molecular absorption spectrometry. Meanwhile, application of 2-points background correction found a characteristic mass of 12 ng in graphite furnace molecular absorption spectrometry and a characteristic concentration of 104 mg kg -1 in flame molecular absorption spectrometry. The range of application of the proposed methods turned out to be significantly limited by the properties of the sulphur compounds of interest. In the case of volatile sulphur compounds, which can be present in light petroleum products, severe difficulties were encountered. On the contrary, heavy oils and residues from distillation as well as crude oil could be analysed using both flame and graphite furnace vaporisation. The good accuracy of the proposed methods for these samples was confirmed by their mutual consistency and the results from analysis of reference samples (certified reference materials and home reference materials with sulphur content determined by X-ray fluorescence spectrometry).

Red Fluorescent Line Emission from Hydrogen Molecules in Diffuse Molecular Clouds

NASA Technical Reports Server (NTRS)

Neufeld, David A.; Spaans, Marco

1996-01-01

We have modeled the fluorescent pumping of electronic and vibrational emissions of molecular hydrogen (H2) within diffuse molecular clouds that are illuminated by ultraviolet continuum radiation. Fluorescent line intensities are predicted for transitions at ultraviolet, infrared, and red visible wavelengths as functions of the gas density, the visual extinction through the cloud, and the intensity of the incident UV continuum radiation. The observed intensity in each fluorescent transition is roughly proportional to the integrated rate of H2 photodissociation along the line of sight. Although the most luminous fluorescent emissions detectable from ground-based observatories lie at near-infrared wavelengths, we argue that the lower sky brightness at visible wavelengths makes the red fluorescent transitions a particularly sensitive probe. Fabry-Perot spectrographs of the type that have been designed to observe very faint diffuse Ha emissions are soon expected to yield sensitivities that will be adequate to detect H2 vibrational emissions from molecular clouds that are exposed to ultraviolet radiation no stronger than the mean radiation field within the Galaxy. Observations of red H2 fluorescent emission together with cospatial 21 cm H I observations could serve as a valuable probe of the gas density in diffuse molecular clouds.

Ash Dispersal in Planetary Atmospheres: Continuum vs. Non-continuum Effects

NASA Astrophysics Data System (ADS)

Fagents, S. A.; Baloga, S. M.; Glaze, L. S.

2013-12-01

The dispersal of ash from a volcanic vent on any given planet is dictated by particle properties (density, shape, and size distribution), the intensity of the eruptive source, and the characteristics of the planetary environment (atmospheric structure, wind field, and gravity) into which the ash is erupted. Relating observations of potential pyroclastic deposits to source locations and eruption conditions requires a detailed quantitative understanding of the settling rates of individual particles under changing ambient conditions. For atmospheres that are well described by continuum mechanics, the conventional Newtonian description of particle motion allows particle settling velocities to be related to particle characteristics via a drag coefficient. However, under rarefied atmospheric conditions (i.e., on Mars and at high altitude on Earth), non-continuum effects become important for ash-sized particles, and an equation of motion based on statistical mechanics is required for calculating particle motion. We have developed a rigorous new treatment of particle settling under variable atmospheric conditions and applied it to Earth and Mars. When non-continuum effects are important (as dictated by the mean free path of atmospheric gas relative to the particle size), fall velocities are greater than those calculated by continuum mechanics. When continuum conditions (i.e., higher atmospheric densities) are reached during descent, our model switches to a conventional formulation that determines the appropriate drag coefficient as the particle transits varying atmospheric properties. The variation of settling velocity with altitude allows computation of particle trajectories, fall durations and downwind dispersal. Our theoretical and numerical analyses show that several key, competing factors strongly influence the downwind trajectories of ash particles and the extents of the resulting deposits. These factors include: the shape of the particles (non-spherical particles fall more slowly than spherical particle shapes commonly adopted in settling models); the formation of particle aggregates, which enhances settling rates; and the lagging of particle motion behind the ambient wind field, which results in less widely dispersed deposits. Above all, any particles experiencing non-continuum effects settle faster and are less widely dispersed than particles falling in an entirely continuum regime. Our model results demonstrate the complex interplay of these factors in the Martian environment, and our approach provides a basis for relating deposits observed in planetary datasets to candidate volcanic sources and eruption conditions. This allows for a critical reassessment of the potential for explosive volcanism to contribute to extremely widespread, fine-grained, layered deposits such as the Medusae Fossae Formation.

NREL Helps Agencies Target New Federal Sustainability Goals - Continuum

Science.gov Websites

30% of their electricity from renewable sources, and 25% of federal facility energy from "clean " sources by 2025. Though the current overall percent of electricity from renewable sources used by

Getting the lead out: understanding risks in the distribution ...

EPA Pesticide Factsheets

This presentation discusses the importance of the water distribution system as a component of the source-to-tap continuum in public health protection. Issues covered include: understanding source water quality changes and their impacts throughout the system; use of mitigation measures such as filters); and holistic approaches and/or strategies that could be used to avoid unintended consequences of decisions from source to tap. Invited presentation on topics indicated as of interest. With exposure to lead as the context, this presentation discusses the importance of the water distribution system as a component of the source-to-tap continuum in public health protection. Issues covered include: understanding source water quality changes and their impacts throughout the system; use of mitigation measures such as filters); and holistic approaches and/or strategies that could be used to avoid unintended consequences of decisions from source to tap.

Distinct molecular targets including SLO-1 and gap junctions are engaged across a continuum of ethanol concentrations in Caenorhabditis elegans

PubMed Central

Dillon, James; Andrianakis, Ioannis; Mould, Richard; Ient, Ben; Liu, Wei; James, Christopher; O'Connor, Vincent; Holden-Dye, Lindy

2013-01-01

Ethanol (alcohol) interacts with diverse molecular effectors across a range of concentrations in the brain, eliciting intoxication through to sedation. Invertebrate models including the nematode worm Caenorhabditis elegans have been deployed for molecular genetic studies to inform on key components of these alcohol signaling pathways. C. elegans studies have typically employed external dosing with high (>250 mM) ethanol concentrations: A careful analysis of responses to low concentrations is lacking. Using the C. elegans pharyngeal system as a paradigm, we report a previously uncharacterized continuum of cellular and behavioral responses to ethanol from low (10 mM) to high (300 mM) concentrations. The complexity of these responses indicates that the pleiotropic action of ethanol observed in mammalian brain is conserved in this invertebrate model. We investigated two candidate ethanol effectors, the calcium-activated K+ channel SLO-1 and gap junctions, and show that they contribute to, but are not sole determinants of, the low- and high-concentration effects, respectively. Notably, this study shows cellular and whole organismal behavioral responses to ethanol in C. elegans that directly equate to intoxicating through to supralethal blood alcohol concentrations in humans and provides an important benchmark for interpretation of paradigms that seek to inform on human alcohol use disorders.—Dillon, J., Andrianakis, I., Mould, R., Ient, B., Liu, W., James, C., O'Connor, V., Holden-Dye, L. Distinct molecular targets including SLO-1 and gap junctions are engaged across a continuum of ethanol concentrations in Caenorhabditis elegans. PMID:23882127

The Inner Disk of M31 is Full of Cold Molecular Gas

NASA Astrophysics Data System (ADS)

Allen, R. J.; Lequeux, J.; Loinard, L.

1994-12-01

The Andromeda galaxy is conspicuously devoid of the classical tracers of star formation inside a radius of about 8 kpc. This ``hole'' shows up in the distribution of HI, of HII regions, and of CO. The IRAS infrared and radio continuum also show similar ``donut''-shaped distributions, although they have additional nuclear sources. The conclusion that the inner disk of M31 contains little or no interstellar gas is, however, quite incorrect. We have carried out a sensitive CO survey with the 30m IRAM millimeter radio telescope at more than two dozen randomly-chosen points in the ``hole'' of M31, and find faint CO emission characteristic of giant molecular clouds at more than half of them, often (but not always) coincident with known dust patches. The CO is more than a factor of 10 under-luminous when compared to Galactic GMC's, a consequence of its very low excitation temperature. Estimates of the mass surface density of molecular gas can be made using the virial theorem, leading to values of about 10 solar masses per square parsec averaged over the inner disk. We conclude that THE ``HOLE'' IN M31 IS FULL OF COLD MOLECULAR GAS. The implications of this for our current views of the distribution of the ISM in galaxies will be discussed.

G 126.1-0.8-14: A molecular shell related to Sh2-187

NASA Astrophysics Data System (ADS)

Cichowolski, S.; Pineault, S.; Gamen, R.; Ortega, M. E.; Arnal, E. M.; Suad, L. A.

2014-10-01

We present a multi-wavelength study of a region where a well defined molecular shell, named G 126.1-0.8-14, is observed. The distance of G 126.1-0.8-14 is about 1 kpc. Based on HI and CO data we analyze the atomic and molecular gas related to the structure and estimate its main physical properties. From the radio continuum and infrared data we analyze whether the emission associated with G 126.1-0.8-14 has a thermal origin. To disentangle the possible origin of the shell, and given the lack of catalogued O-type stars in the area, we observed with GEMINI the spectra of four OB stars located in projection inside the shell, to get their accurate spectral types and distances. The young HII region Sh2-187 is located onto the densest part of this molecular shell. A search for young stellar object candidates (cYSOs) was made using infrared point source catalogs. Several cYSOs are found spread out onto the shell. Based on all the available data, we discuss the possible origin of G 126.1-0.8-14 as well as its role in the formation of a new generation of stars.

The Genesis Project: Science Cases for a Large Submm Telescope

NASA Astrophysics Data System (ADS)

Schneider, Nicola

2018-01-01

The formation of stars is intimately linked to the structure and evolution of molecular clouds in the interstellar medium. In the context of the ANR/DFG project GENESIS (GENeration and Evolution of Structures in the Ism, http://www.astro.uni-koeln.de/node/965), we explore this link with a new approach by combining far-infrared maps and surveys of dust (Herschel) and cooling lines (CII, CI, CO, OI with SOFIA), with molecular line maps. Dedicated analysis tools are used to characterise molecular cloud structure, and we explore the coupling of turbulence with heating- and cooling processes. The project gathers a large observational data set, from molecular line maps at (sub)-mm wavelengths from ground-based telescopes (e.g. IRAM) up to high-frequency airborne spectroscopic and continuum observations (SOFIA). Nevertheless, we identified the need for a large single-dish submm telescope, operating in the southern hemisphere at high frequencies. Only such an instrument is able to observe important ISM cooling lines, like the CI lines at 490 and 810 GHz or high-J CO lines, shock tracers, or probes of turbulence dissipation with high angular resolution in Galactic and extragalactic sources. We will discuss possible science cases and demonstrate how those are addressed within GENESIS, and the science done with the new 6m Cologne-Cornell CCAT-prime submm telescope.

Kilometric Continuum Radiation

NASA Technical Reports Server (NTRS)

Green, James L.; Boardsen, Scott

2006-01-01

Kilometric continuum (KC) is the high frequency component (approximately 100 kHz to approximately 800 kHz) of nonthermal continuum (NTC). Unlike the lower frequency portion of NTC (approximately 5 kHz to approximately 100 kHz) whose source is around the dawn sector, the source of KC occurs at all magnetic local times. The latitudinal beaming of KC as observed by GEOTAIL is, for most events, restricted to plus or minus 15 degrees magnetic latitude. KC has been observed during periods of both low and strong geomagnetic activity, with no significant correlation of wave intensity with K(sub p), index. However statistically the maximum observed frequency of KC emission tends to increase with K(sub p) index, the effect is more pronounced around solar maximum, but is also detected near solar minimum. There is strong evidence that the source region of KC is from the equatorial plasmapause during periods when a portion of the plasmapause moves significantly inwards from its nominal position. Case studies have shown that KC emissions are nearly always associated with plasmaspheric notches, shoulders, and tails. There is a recent focus on trying to understand the banded frequency structure of this emission and its relationship to plasmaspheric density ducts and irregularities in the source region.

Continuum model of tensile fracture of metal melts and its application to a problem of high-current electron irradiation of metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mayer, Alexander E., E-mail: mayer@csu.ru, E-mail: mayer.al.evg@gmail.com; Mayer, Polina N.

2015-07-21

A continuum model of the metal melt fracture is formulated on the basis of the continuum mechanics and theory of metastable liquid. A character of temperature and strain rate dependences of the tensile strength that is predicted by the continuum model is verified, and parameters of the model are fitted with the use of the results of the molecular dynamics simulations for ultra-high strain rates (≥1–10/ns). A comparison with experimental data from literature is also presented for Al and Ni melts. Using the continuum model, the dynamic tensile strength of initially uniform melts of Al, Cu, Ni, Fe, Ti, andmore » Pb within a wide range of strain rates (from 1–10/ms to 100/ns) and temperatures (from melting temperature up to 70–80% of critical temperature) is calculated. The model is applied to numerical investigation of a problem of the high-current electron irradiation of Al, Cu, and Fe targets.« less

Dynamical discrete/continuum linear response shells theory of solvation: convergence test for NH4+ and OH- ions in water solution using DFT and DFTB methods.

PubMed

de Lima, Guilherme Ferreira; Duarte, Hélio Anderson; Pliego, Josefredo R

2010-12-09

A new dynamical discrete/continuum solvation model was tested for NH(4)(+) and OH(-) ions in water solvent. The method is similar to continuum solvation models in a sense that the linear response approximation is used. However, different from pure continuum models, explicit solvent molecules are included in the inner shell, which allows adequate treatment of specific solute-solvent interactions present in the first solvation shell, the main drawback of continuum models. Molecular dynamics calculations coupled with SCC-DFTB method are used to generate the configurations of the solute in a box with 64 water molecules, while the interaction energies are calculated at the DFT level. We have tested the convergence of the method using a variable number of explicit water molecules and it was found that even a small number of waters (as low as 14) are able to produce converged values. Our results also point out that the Born model, often used for long-range correction, is not reliable and our method should be applied for more accurate calculations.

First Detections of the [N II] 122 micron Line at High Redshift: Demonstrating the Utility of the Line for Studying Galaxies in the Early Universe

NASA Technical Reports Server (NTRS)

Ferkinhoff, Carl; Brisbin, Drew; Nikola, Thomas; Parshley, Stephen C.; Stacey, Gordon J.; Phillips, Thomas G.; Falgarone, Edith; Benford, Dominic J.; Staguhn, Johannes G.; Tucker, Carol E.

2011-01-01

We report the first detections of the [N II] 122 micron line from a high-redshift galaxy. The line was strongly (>6(sigma)) detected from SMMJ02399-0136, and H1413 + 117 (the Cloverleaf QSO) using the Redshift (zeta) and Early Universe Spectrometer on the Caltech Submillimeter Observatory. The lines from both sources are quite bright with line to far-infrared (FIR) continuum luminosity ratios that are approx.7.0 x 10(exp -4) (Cloverleaf) and 2.1 x 10(exo -3) (SMMJ02399). With ratios 2-10 times larger than the average value for nearby galaxies, neither source exhibits the line to continuum deficits seen in nearby sources. The line strengths also indicate large ionized gas fractions, approx.8%-17% of the molecUlar gas mass. The [O III]/[N II] line ratio is very sensitive to the effective temperature of ionizing stars and the ionization parameter for emission arising in the narrow-line region (NLR) of an active galactic nucleus (AGN). Using Our previous detection of the [O III] 88 micron line, the [O III]/[N II]line ratio for SMMJ02399-0136 indicates that the dominant source of the line emission is either stellar H II regions ionized by O9.5 stars, or the NLR of the AGN with ionization parameter log(U) = -3.3 to -4.0. A composite system, where 30%-50% of the FIR lines arise in the NLR also matches the data. The Cloverleaf is best modeled by a superposition of approx.200 M82-like starbursts accounting for all of the FIR emission and 43% of the [N II]line. The remainder may come from the NLR. This war!< demonstrates the utility of the [N II] and [O III] lines in constraining properties of the ionized medium.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Jingwen; Wright, Edward L.; Bussmann, R. Shane

The Wide-field Infrared Survey Explorer (WISE) has discovered an extraordinary population of hyper-luminous dusty galaxies that are faint in the two bluer passbands (3.4 μm and 4.6 μm) but are bright in the two redder passbands of WISE (12 μm and 22 μm). We report on initial follow-up observations of three of these hot, dust-obscured galaxies, or Hot DOGs, using the Combined Array for Research in Millimeter-wave Astronomy and the Submillimeter Array interferometer arrays at submillimeter/millimeter wavelengths. We report continuum detections at ∼1.3 mm of two sources (WISE J014946.17+235014.5 and WISE J223810.20+265319.7, hereafter W0149+2350 and W2238+2653, respectively), and upper limitsmore » to CO line emission at 3 mm in the observed frame for two sources (W0149+2350 and WISE J181417.29+341224.8, hereafter W1814+3412). The 1.3 mm continuum images have a resolution of 1''-2'' and are consistent with single point sources. We estimate the masses of cold dust are 2.0 × 10{sup 8} M {sub ☉} for W0149+2350 and 3.9 × 10{sup 8} M {sub ☉} for W2238+2653, comparable to cold dust masses of luminous quasars. We obtain 2σ upper limits to the molecular gas masses traced by CO, which are 3.3 × 10{sup 10} M {sub ☉} and 2.3 × 10{sup 10} M {sub ☉} for W0149+2350 and W1814+3412, respectively. We also present high-resolution, near-IR imaging with the WFC3 on the Hubble Space Telescope for W0149+2653 and with NIRC2 on Keck for W2238+2653. The near-IR images show morphological structure dominated by a single, centrally condensed source with effective radius less than 4 kpc. No signs of gravitational lensing are evident.« less

Internet Resources for Radio Astronomy

NASA Astrophysics Data System (ADS)

Andernach, H.

A subjective overview of Internet resources for radio-astronomical information is presented. Basic observing techniques and their implications for the interpretation of publicly available radio data are described, followed by a discussion of existing radio surveys, their level of optical identification, and nomenclature of radio sources. Various collections of source catalogues and databases for integrated radio source parameters are reviewed and compared, as well as the web interfaces to interrogate the current and ongoing large-area surveys. Links to radio observatories with archives of raw (uv-) data are presented, as well as services providing images, both of individual objects or extracts (``cutouts'') from large-scale surveys. While the emphasis is on radio continuum data, a brief list of sites providing spectral line data, and atomic or molecular information is included. The major radio telescopes and surveys under construction or planning are outlined. A summary is given of a search for previously unknown optically bright radio sources, as performed by the students as an exercise, using Internet resources only. Over 200 different links are mentioned and were verified, but despite the attempt to make this report up-to-date, it can only provide a snapshot of the situation as of mid-1998.

Karl G. Jansky very large array observations of cold dust and molecular gas in starbursting quasar host galaxies at z ∼ 4.5

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wagg, J.; Carilli, C. L.; Lentati, L.

2014-03-10

We present Karl G. Jansky Very Large Array (VLA) observations of 44 GHz continuum and CO J = 2-1 line emission in BRI 1202–0725 at z = 4.7 (a starburst galaxy and quasar pair) and BRI 1335–0417 at z = 4.4 (also hosting a quasar). With the full 8 GHz bandwidth capabilities of the upgraded VLA, we study the (rest-frame) 250 GHz thermal dust continuum emission for the first time along with the cold molecular gas traced by the low-J CO line emission. The measured CO J = 2-1 line luminosities of BRI 1202–0725 are L{sub CO}{sup ′}=(8.7±0.8)×10{sup 10} Kmore » km s{sup –1} pc{sup 2} and L{sub CO}{sup ′}=(6.0 ± 0.5)×10{sup 10} K km s{sup –1} pc{sup 2} for the submillimeter galaxy (SMG) and quasar, respectively, which are equal to previous measurements of the CO J = 5-4 line luminosities implying thermalized line emission, and we estimate a combined cold molecular gas mass of ∼9×10{sup 10} M {sub ☉}. In BRI 1335–0417 we measure L{sub CO}{sup ′}=(7.3±0.6)×10{sup 10} K km s{sup –1} pc{sup 2}. We detect continuum emission in the SMG BRI 1202–0725 North (S {sub 44} {sub GHz} = 51 ± 6 μJy), while the quasar is detected with S {sub 44} {sub GHz} = 24 ± 6 μJy and in BRI 1335–0417 we measure S {sub 44} {sub GHz} = 40 ± 7 μJy. Combining our continuum observations with previous data at (rest-frame) far-infrared and centimeter wavelengths, we fit three-component models in order to estimate the star formation rates. This spectral energy distribution fitting suggests that the dominant contribution to the observed 44 GHz continuum is thermal dust emission, while either thermal free-free or synchrotron emission contributes less than 30%.« less

Breakdown and Limit of Continuum Diffusion Velocity for Binary Gas Mixtures from Direct Simulation

NASA Astrophysics Data System (ADS)

Martin, Robert Scott; Najmabadi, Farrokh

2011-05-01

This work investigates the breakdown of the continuum relations for diffusion velocity in inert binary gas mixtures. Values of the relative diffusion velocities for components of a gas mixture may be calculated using of Chapman-Enskog theory and occur not only due to concentration gradients, but also pressure and temperature gradients in the flow as described by Hirschfelder. Because Chapman-Enskog theory employs a linear perturbation around equilibrium, it is expected to break down when the velocity distribution deviates significantly from equilibrium. This breakdown of the overall flow has long been an area of interest in rarefied gas dynamics. By comparing the continuum values to results from Bird's DS2V Monte Carlo code, we propose a new limit on the continuum approach specific to binary gases. To remove the confounding influence of an inconsistent molecular model, we also present the application of the variable hard sphere (VSS) model used in DS2V to the continuum diffusion velocity calculation. Fitting sample asymptotic curves to the breakdown, a limit, Vmax, that is a fraction of an analytically derived limit resulting from the kinetic temperature of the mixture is proposed. With an expected deviation of only 2% between the physical values and continuum calculations within ±Vmax/4, we suggest this as a conservative estimate on the range of applicability for the continuum theory.

Size-Dependent Particle Dynamics in Entangled Polymer Nanocomposites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mangal, Rahul; Srivastava, Samanvaya; Narayanan, Suresh

Polymer-grafted nanoparticles with diameter d homogeneously dispersed in entangled polymer melts with varying random coil radius R0, but fixed entanglement mesh size ae, are used to study particle motions in entangled polymers. We focus on materials in the transition region between the continuum regime (d > R0), where the classical Stokes-Einstein (S-E) equation is known to describe polymer drag on particles, and the non-continuum regime (d < ae), in which several recent studies report faster diffusion of particles than expected from continuum S-E analysis, based on the bulk polymer viscosity. Specifically, we consider dynamics of particles with sizes d ≥more » ae in entangled polymers with varying molecular weight Mw in order to investigate how the transition from non-continuum to continuum dynamics occur. We take advantage of favorable enthalpic interactions between SiO2 nanoparticles tethered with PEO molecules and entangled PMMA host polymers to create model nanoparticle-polymer composites, in which spherical nanoparticles are uniformly dispersed in entangled polymers. Investigation of the particle dynamics via X-ray photon correlation spectroscopy measurements reveal a transition from fast to slow particle motion as the PMMA molecular weight is increased beyond the entanglement threshold, with a much weaker Mw dependence for Mw>Me than expected from S-E analysis based on bulk viscosity of entangled PMMA melts. We rationalize these observations using a simple force balance analysis around particles and find that nanoparticle motion in entangled melts can be described using a variant of the S-E analysis in which motion of particles is assumed to only disturb sub-chain entangled host segments with sizes comparable to the particle diameter.« less

The Role of Molecular Motors in the Mechanics of Active Gels and the Effects of Inertia, Hydrodynamic Interaction and Compressibility in Passive Microrheology

DTIC Science & Technology

2014-07-01

to use the two-point microrheology technique 88 to measure the complex compressibility of biopolymers and cell components such as F-actin and...loads [23, 115]. Several works have used a continuum-mechanics level of description to model self- organization [64, 2] and rheology [79, 12, 33] of...morphogenesis [94]. Several works have used a continuum-mechanics level of description to model self- organization [64, 2] and rheology [79, 12, 33] of

Models for twistable elastic polymers in Brownian dynamics, and their implementation for LAMMPS.

PubMed

Brackley, C A; Morozov, A N; Marenduzzo, D

2014-04-07

An elastic rod model for semi-flexible polymers is presented. Theory for a continuum rod is reviewed, and it is shown that a popular discretised model used in numerical simulations gives the correct continuum limit. Correlation functions relating to both bending and twisting of the rod are derived for both continuous and discrete cases, and results are compared with numerical simulations. Finally, two possible implementations of the discretised model in the multi-purpose molecular dynamics software package LAMMPS are described.

TYCHO SN 1572: A NAKED Ia SUPERNOVA REMNANT WITHOUT AN ASSOCIATED AMBIENT MOLECULAR CLOUD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tian, W. W.; Leahy, D. A., E-mail: tww@bao.ac.cn

The historical supernova remnant (SNR) Tycho SN 1572 originates from the explosion of a normal Type Ia supernova that is believed to have originated from a carbon-oxygen white dwarf in a binary system. We analyze the 21 cm continuum, H I, and {sup 12}CO-line data from the Canadian Galactic Plane Survey in the direction of SN 1572 and the surrounding region. We construct H I absorption spectra to SN 1572 and three nearby compact sources. We conclude that SN 1572 has no molecular cloud interaction, which argues against previous claims that a molecular cloud is interacting with the SNR. Thismore » new result does not support a recent claim that dust, newly detected by AKARI, originates from such an SNR-cloud interaction. We suggest that the SNR has a kinematic distance of 2.5-3.0 kpc based on a nonlinear rotational curve model. Very high energy {gamma}-ray emission from the remnant has been detected by the VERITAS telescope, so our result shows that its origin should not be an SNR-cloud interaction. Both radio and X-ray observations support that SN 1572 is an isolated Type Ia SNR.« less

Breakdown parameter for kinetic modeling of multiscale gas flows.

PubMed

Meng, Jianping; Dongari, Nishanth; Reese, Jason M; Zhang, Yonghao

2014-06-01

Multiscale methods built purely on the kinetic theory of gases provide information about the molecular velocity distribution function. It is therefore both important and feasible to establish new breakdown parameters for assessing the appropriateness of a fluid description at the continuum level by utilizing kinetic information rather than macroscopic flow quantities alone. We propose a new kinetic criterion to indirectly assess the errors introduced by a continuum-level description of the gas flow. The analysis, which includes numerical demonstrations, focuses on the validity of the Navier-Stokes-Fourier equations and corresponding kinetic models and reveals that the new criterion can consistently indicate the validity of continuum-level modeling in both low-speed and high-speed flows at different Knudsen numbers.

Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats

NASA Astrophysics Data System (ADS)

Stalter, S.; Yelash, L.; Emamy, N.; Statt, A.; Hanke, M.; Lukáčová-Medvid'ová, M.; Virnau, P.

2018-03-01

Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations typically pose a computational bottleneck, which we investigate in detail in this study. We find that it is preferable to simulate many small systems as opposed to a few large systems, and that a choice of a simple isokinetic thermostat is typically sufficient while thermostats such as Lowe-Andersen allow for simulations at elevated viscosity. We discuss suitable choices for time steps and finite-size effects which arise in the limit of very small simulation boxes. We also argue that if colloidal systems are considered as opposed to atomistic systems, the gap between microscopic and macroscopic simulations regarding time and length scales is significantly smaller. We propose a novel reduced-order technique for the coupling to the macroscopic solver, which allows us to approximate a non-linear stress-strain relation efficiently and thus further reduce computational effort of microscopic simulations.

The Bolocam Galactic Plane Survey

NASA Technical Reports Server (NTRS)

Glenn, Jason; Aguirre, James; Bally, John; Battersby, Cara; Bradley, Eric Todd; Cyganowski, Claudia; Dowell, Darren; Drosback, Meredith; Dunham, Miranda K.; Evans, Neal J., II;

The Stellar Population Associated with the IRAS Source 16132-5039

NASA Astrophysics Data System (ADS)

Roman-Lopes, A.; Abraham, Z.

2004-05-01

We report the discovery of a young massive stellar cluster and infrared nebula in the direction of the CS molecular cloud associated with the IRAS point source 16132-5039. Analysis of mid-infrared images from the more accurate Midcourse Space Experiment catalog reveals that there are two independent components associated with the IRAS source. The integral of the spectral energy distribution for these components between 8.28 and 100 μm gives lower limits for the bolometric luminosity of the embedded objects of 8.7×104 and 9×103 Lsolar, which correspond to zero-age main-sequence O8 and B0.5 stars, respectively. The number of Lyman continuum photons expected from the stars that lie along the reddening line for early-type stars is about 1.7×1049 s-1, enough to produce the detected flux densities at 5 GHz. The near-infrared spectrum of the nebula increases with frequency, implying that free-free emission cannot be the main source of the extended luminosity, from which we conclude that the observed emission must be mainly dust-scattered light. A comparison of the cluster described in this paper with the young stellar cluster associated with the IRAS source 16177-5018, which is located at the same distance and in the same direction, shows that the mean visual absorption of the newly discovered cluster is about 10 mag smaller and that it contains less massive stars, suggesting that it was formed from a less massive molecular cloud. Based on observations made at the Laboratório Nacional de Astrofisica, Ministério da Ciência e Tecnologia, Brazil.

First mm-VLBI Observations between the TRAO 14-m and the NRO 45-m Telescopes: Observations of 86 GHz SiO Masers in VY Canis Majoris

NASA Astrophysics Data System (ADS)

Shibata, Katsunori M.; Chung, Hyung-Soo; Kameno, Seiji; Roh, Duk-Gyoo; Umemoto, Tomofumi; Kim, Kwang-Dong; Asada, Keiichi; Han, Seog-Tae; Mochizuki, Nanako; Cho, Se-Hyung; Sawada-Satoh, Satoko; Kim, Hyun-Goo; Bushimata, Takeshi; Minh, Young Chol; Miyaji, Takeshi; Kuno, Nario; Mikoshiba, Hiroshi; Sunada, Kazuyoshi; Inoue, Makoto; Kobayashi, Hideyuki

2004-06-01

We have made VLBI observations at 86GHz using a 1000-km baseline between Korea and Japan with successful detections of SiO v = 1, J = 2 - 1 maser emissions from VY CMa and Orion KL in 2001 June. This was the first VLBI result for this baseline and the first astronomical VLBI observation for the Korean telescope. Since then, we observed SiO v = 1, J = 2 - 1 maser emission in VY CMa in 2002 January and 2003 February and derived the distributions of the maser emissions. Our results show that the maser emissions extend over 2-4 stellar radii, and were within the inner radius of the dust shell. We observed other SiO maser sources and continuum sources, and 86-GHz continuum emissions were detected from three continuum sources. It was verified that this baseline has a performance comparable to the most sensitive baseline in the VLBA and the CMVA, and is capable of investigating the proper motions of maser features in circumstellar envelopes using monitoring observations.

The water vapour self-continuum absorption in the infrared atmospheric windows: new laser measurements near 3.3 and 2.0 µm

NASA Astrophysics Data System (ADS)

Lechevallier, Loic; Vasilchenko, Semen; Grilli, Roberto; Mondelain, Didier; Romanini, Daniele; Campargue, Alain

2018-04-01

The amplitude, the temperature dependence, and the physical origin of the water vapour absorption continuum are a long-standing issue in molecular spectroscopy with direct impact in atmospheric and planetary sciences. In recent years, we have determined the self-continuum absorption of water vapour at different spectral points of the atmospheric windows at 4.0, 2.1, 1.6, and 1.25 µm, by highly sensitive cavity-enhanced laser techniques. These accurate experimental constraints have been used to adjust the last version (3.2) of the semi-empirical MT_CKD model (Mlawer-Tobin_Clough-Kneizys-Davies), which is widely incorporated in atmospheric radiative-transfer codes. In the present work, the self-continuum cross-sections, CS, are newly determined at 3.3 µm (3007 cm-1) and 2.0 µm (5000 cm-1) by optical-feedback-cavity enhanced absorption spectroscopy (OFCEAS) and cavity ring-down spectroscopy (CRDS), respectively. These new data allow extending the spectral coverage of the 4.0 and 2.1 µm windows, respectively, and testing the recently released 3.2 version of the MT_CKD continuum. By considering high temperature literature data together with our data, the temperature dependence of the self-continuum is also obtained.

A study of the Galactic star forming region IRAS 02593+6016/S 201 in infrared and radio wavelengths

NASA Astrophysics Data System (ADS)

Ojha, D. K.; Ghosh, S. K.; Kulkarni, V. K.; Testi, L.; Verma, R. P.; Vig, S.

2004-03-01

We present infrared and radio continuum observations of the S 201 star forming region. A massive star cluster is seen, which contains different classes of young stellar objects. The near-infrared colour-colour and colour-magnitude diagrams are studied to determine the nature of these sources. We have discovered knots of molecular hydrogen emission at 2.122 μm in the central region of S 201. These knots are clearly seen along the diffuse emission to the north-west and are probably obscured Herbig-Haro objects. High sensitivity and high resolution radio continuum images from GMRT observations at 610 and 1280 MHz show an arc-shaped structure due to the interaction between the HII region and the adjacent molecular cloud. The ionization front at the interface between the HII region and the molecular cloud is clearly seen comparing the radio, molecular hydrogen and Brγ images. The emission from the carriers of Unidentified Infrared Bands in the mid-infrared 6-9 μm (possibly due to PAHs) as extracted from the Midcourse Space Experiment survey (at 8, 12, 14 and 21 μm) is compared with the radio emission. The HIRES processed IRAS maps at 12, 25, 60 and 100 μm have also been used for comparison. The spatial distribution of the temperature and the optical depth of the warm dust component around the S 201 region has been generated from the mid-infrared images. This paper is based on observations made with the Italian Telescopio Nazionale Galileo (TNG) operated on the island of La Palma by the Centro Galileo Galilei of the CNAA (Consorzio Nazionale per l'Astronomia e l'Astrofisica) at the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofisica de Canarias. This publication makes use of data products from the Two Micron All Sky Survey, which is a joint project of the University of Massachusetts and the Infrared Processing and Analysis Center/California Institute of Technology, funded by the National Aeronautics and Space Administration and the National Science Foundation. IPAC is thanked for providing HIRES processed IRAS data.

Calculation of photoionization differential cross sections using complex Gauss-type orbitals.

PubMed

Matsuzaki, Rei; Yabushita, Satoshi

2017-09-05

Accurate theoretical calculation of photoelectron angular distributions for general molecules is becoming an important tool to image various chemical reactions in real time. We show in this article that not only photoionization total cross sections but also photoelectron angular distributions can be accurately calculated using complex Gauss-type orbital (cGTO) basis functions. Our method can be easily combined with existing quantum chemistry techniques including electron correlation effects, and applied to various molecules. The so-called two-potential formula is applied to represent the transition dipole moment from an initial bound state to a final continuum state in the molecular coordinate frame. The two required continuum functions, the zeroth-order final continuum state and the first-order wave function induced by the photon field, have been variationally obtained using the complex basis function method with a mixture of appropriate cGTOs and conventional real Gauss-type orbitals (GTOs) to represent the continuum orbitals as well as the remaining bound orbitals. The complex orbital exponents of the cGTOs are optimized by fitting to the outgoing Coulomb functions. The efficiency of the current method is demonstrated through the calculations of the asymmetry parameters and molecular-frame photoelectron angular distributions of H2+ and H2 . In the calculations of H2 , the static exchange and random phase approximations are employed, and the dependence of the results on the basis functions is discussed. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Gating Mechanisms of Mechanosensitive Channels of Large Conductance, I: A Continuum Mechanics-Based Hierarchical Framework

PubMed Central

Chen, Xi; Cui, Qiang; Tang, Yuye; Yoo, Jejoong; Yethiraj, Arun

2008-01-01

A hierarchical simulation framework that integrates information from molecular dynamics (MD) simulations into a continuum model is established to study the mechanical response of mechanosensitive channel of large-conductance (MscL) using the finite element method (FEM). The proposed MD-decorated FEM (MDeFEM) approach is used to explore the detailed gating mechanisms of the MscL in Escherichia coli embedded in a palmitoyloleoylphosphatidylethanolamine lipid bilayer. In Part I of this study, the framework of MDeFEM is established. The transmembrane and cytoplasmic helices are taken to be elastic rods, the loops are modeled as springs, and the lipid bilayer is approximated by a three-layer sheet. The mechanical properties of the continuum components, as well as their interactions, are derived from molecular simulations based on atomic force fields. In addition, analytical closed-form continuum model and elastic network model are established to complement the MDeFEM approach and to capture the most essential features of gating. In Part II of this study, the detailed gating mechanisms of E. coli-MscL under various types of loading are presented and compared with experiments, structural model, and all-atom simulations, as well as the analytical models established in Part I. It is envisioned that such a hierarchical multiscale framework will find great value in the study of a variety of biological processes involving complex mechanical deformations such as muscle contraction and mechanotransduction. PMID:18390626

Z-scan measurements using femtosecond continuum generation

NASA Astrophysics Data System (ADS)

de Boni, Leonardo; Andrade, Acácio A.; Misoguti, Lino; Mendonça, Cléber R.; Zilio, Sérgio Carlos

2004-08-01

We present a single beam Z-scan technique using an intense, broadband, white-light continuum (WLC) beam for the direct measurement of nonlinear absorption spectra. In order to demonstrate the validity of our technique, we compared the results of tetraaniline and Sudan 3 solutions obtained with WLC and conventional single wavelength light sources. Both approaches lead to the same nonlinear spectrum, indicating that the association of the Z-scan technique and the WLC source results in an useful method for the measurement of nonlinear spectra of both absorbing (saturable absorption or reverse saturable absorption) and transparent (two-photon absorption) samples.

A symplectic integration method for elastic filaments

NASA Astrophysics Data System (ADS)

Ladd, Tony; Misra, Gaurav

2009-03-01

Elastic rods are a ubiquitous coarse-grained model of semi-flexible biopolymers such as DNA, actin, and microtubules. The Worm-Like Chain (WLC) is the standard numerical model for semi-flexible polymers, but it is only a linearized approximation to the dynamics of an elastic rod, valid for small deflections; typically the torsional motion is neglected as well. In the standard finite-difference and finite-element formulations of an elastic rod, the continuum equations of motion are discretized in space and time, but it is then difficult to ensure that the Hamiltonian structure of the exact equations is preserved. Here we discretize the Hamiltonian itself, expressed as a line integral over the contour of the filament. This discrete representation of the continuum filament can then be integrated by one of the explicit symplectic integrators frequently used in molecular dynamics. The model systematically approximates the continuum partial differential equations, but has the same level of computational complexity as molecular dynamics and is constraint free. Numerical tests show that the algorithm is much more stable than a finite-difference formulation and can be used for high aspect ratio filaments, such as actin. We present numerical results for the deterministic and stochastic motion of single filaments.

Constitutive Modeling of Nanotube-Reinforced Polymer Composite Systems

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Harik, Vasyl M.; Wise, Kristopher E.; Gates, Thomas S.

2004-01-01

In this study, a technique has been proposed for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT). Since the polymer molecules are on the same size scale as the nanotubes, the interaction at the polymer/nanotube interface is highly dependent on the local molecular structure and bonding. At these small length scales, the lattice structures of the nanotube and polymer chains cannot be considered continuous, and the bulk mechanical properties of the SWNT/polymer composites can no longer be determined through traditional micromechanical approaches that are formulated using continuum mechanics. It is proposed herein that the nanotube, the local polymer near the nanotube, and the nanotube/polymer interface can be modeled as an effective continuum fiber using an equivalent-continuum modeling method. The effective fiber retains the local molecular structure and bonding information and serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composites with various nanotube sizes and orientations. As an example, the proposed approach is used for the constitutive modeling of two SWNT/polyethylene composite systems, one with continuous and aligned SWNT and the other with discontinuous and randomly aligned nanotubes.

Constitutive Modeling of Nanotube-Reinforced Polymer Composite Systems

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Harik, Vasyl M.; Wise, Kristopher E.; Gates, Thomas S.

2001-01-01

In this study, a technique has been proposed for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT). Since the polymer molecules are on the same size scale as the nanotubes, the interaction at the polymer/nanotube interface is highly dependent on the local molecular structure and bonding. At these small length scales, the lattice structures of the nanotube and polymer chains cannot be considered continuous, and the bulk mechanical properties of the SWNT/polymer composites can no longer be determined through traditional micromechanical approaches that are formulated using continuum mechanics. It is proposed herein that the nanotube, the local polymer near the nanotube, and the nanotube/polymer interface can be modeled as an effective continuum fiber using an equivalent-continuum modeling method. The effective fiber retains the local molecular structure and bonding information and serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composites with various nanotube sizes and orientations. As an example, the proposed approach is used for the constitutive modeling of two SWNT/polyethylene composite systems, one with continuous and aligned SWNT and the other with discontinuous and randomly aligned nanotubes.

A SNAPshot of the FUV (1320 - 1460 A) Spectrum of Lambda Vel (K4Ib-II)

NASA Technical Reports Server (NTRS)

Carpenter, Kenneth G.

2010-01-01

The FUV spectrum (l330-1460A) of the K4Ib-II supergiant Lambda Vel was observed with the Cosmic Origins Spectrograph (COS) on HST, as part of the Ayres and Redfield Cycle 17 SNAP program "SNAPing Coronal Iron". This spectrum covers a region not previously seen in Lambda Vel at high resolution and reveals a rich emission-line spectrum superposed on a bright continuum, with contributions from a variety of atomic and molecular sources. Evidence of the stellar wind is seen in the P Cygni profiles of selected lines and the results of fluorescence processes are visible throughout the region. The spectrum has remarkable similarities to that of Alpha Boo (K1.5 III), but significant differences as well, including substantial FUV continuum emission, reminiscent of the M2 lab supergiant Alpha Ori, but minus the CO fundamental absorption bands seen in the latter star. However, fluoresced CO emission is present and strong, as in the K-giant stars Alpha Boo and Alpha Tau (K5 III). We present the details of this spectrum, in comparison to stars of similar temperature or luminosity and discuss the implications for the structure of and the radiative processes active in, the outer atmospheres of these stars.

The 1600 Å Emission Bump in Protoplanetary Disks: A Spectral Signature of H2O Dissociation

NASA Astrophysics Data System (ADS)

France, Kevin; Roueff, Evelyne; Abgrall, Hervé

2017-08-01

The FUV continuum spectrum of many accreting pre-main sequence stars, Classical T Tauri Stars (CTTSs), does not continue smoothly from the well-studied Balmer continuum emission in the NUV, suggesting that additional processes contribute to the short-wavelength emission in these objects. The most notable spectral feature in the FUV continuum of some CTTSs is a broad emission approximately centered at 1600 Å, which has been referred to as the “1600 Å Bump.” The origin of this feature remains unclear. In an effort to better understand the molecular properties of planet-forming disks and the UV spectral properties of accreting protostars, we have assembled archival FUV spectra of 37 disk-hosting systems observed by the Hubble Space Telescope-Cosmic Origins Spectrograph. Clear 1600 Å Bump emission is observed above the smooth, underlying 1100-1800 Å continuum spectrum in 19/37 Classical T Tauri disks in the HST-COS sample, with the detection rate in transition disks (8/8) being much higher than that in primordial or non-transition sources (11/29). We describe a spectral deconvolution analysis to separate the Bump (spanning 1490-1690 Å) from the underlying FUV continuum, finding an average Bump luminosity L(Bump) ≈ 7 × 1029 erg s-1. Parameterizing the Bump with a combination of Gaussian and polynomial components, we find that the 1600 Å Bump is characterized by a peak wavelength λ o = 1598.6 ± 3.3 Å, with FWHM = 35.8 ± 19.1 Å. Contrary to previous studies, we find that this feature is inconsistent with models of H2 excited by electron -impact. We show that this Bump makes up between 5%-50% of the total FUV continuum emission in the 1490-1690 Å band and emits roughly 10%-80% of the total fluorescent H2 luminosity for stars with well-defined Bump features. Energetically, this suggests that the carrier of the 1600 Å Bump emission is powered by Lyα photons. We argue that the most likely mechanism is Lyα-driven dissociation of H2O in the inner disk, r ≲ 2 au. We demonstrate that non-thermally populated H2O fragments can qualitatively account for the observed emission (discrete and continuum) and find that the average Lyα-driven H2O dissociation rate is 1.7 × 1042 water molecules s-1. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained from the data archive at the Space Telescope Science Institute. STScI is operated by the Association of Universities for Research in Astronomy, Inc. under NASA contract NAS 5-26555.

Explicitly Representing the Solvation Shell in Continuum Solvent Calculations

PubMed Central

Svendsen, Hallvard F.; Merz, Kenneth M.

2009-01-01

A method is presented to explicitly represent the first solvation shell in continuum solvation calculations. Initial solvation shell geometries were generated with classical molecular dynamics simulations. Clusters consisting of solute and 5 solvent molecules were fully relaxed in quantum mechanical calculations. The free energy of solvation of the solute was calculated from the free energy of formation of the cluster and the solvation free energy of the cluster calculated with continuum solvation models. The method has been implemented with two continuum solvation models, a Poisson-Boltzmann model and the IEF-PCM model. Calculations were carried out for a set of 60 ionic species. Implemented with the Poisson-Boltzmann model the method gave an unsigned average error of 2.1 kcal/mol and a RMSD of 2.6 kcal/mol for anions, for cations the unsigned average error was 2.8 kcal/mol and the RMSD 3.9 kcal/mol. Similar results were obtained with the IEF-PCM model. PMID:19425558

Quantum mechanical/molecular mechanical/continuum style solvation model: linear response theory, variational treatment, and nuclear gradients.

PubMed

Li, Hui

2009-11-14

Linear response and variational treatment are formulated for Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) methods and combined discrete-continuum solvation models that incorporate self-consistently induced dipoles and charges. Due to the variational treatment, analytic nuclear gradients can be evaluated efficiently for these discrete and continuum solvation models. The forces and torques on the induced point dipoles and point charges can be evaluated using simple electrostatic formulas as for permanent point dipoles and point charges, in accordance with the electrostatic nature of these methods. Implementation and tests using the effective fragment potential (EFP, a polarizable force field) method and the conductorlike polarizable continuum model (CPCM) show that the nuclear gradients are as accurate as those in the gas phase HF and DFT methods. Using B3LYP/EFP/CPCM and time-dependent-B3LYP/EFP/CPCM methods, acetone S(0)-->S(1) excitation in aqueous solution is studied. The results are close to those from full B3LYP/CPCM calculations.

Multiscaling for systems with a broad continuum of characteristic lengths and times: Structural transitions in nanocomposites.

PubMed

Pankavich, S; Ortoleva, P

2010-06-01

The multiscale approach to N-body systems is generalized to address the broad continuum of long time and length scales associated with collective behaviors. A technique is developed based on the concept of an uncountable set of time variables and of order parameters (OPs) specifying major features of the system. We adopt this perspective as a natural extension of the commonly used discrete set of time scales and OPs which is practical when only a few, widely separated scales exist. The existence of a gap in the spectrum of time scales for such a system (under quasiequilibrium conditions) is used to introduce a continuous scaling and perform a multiscale analysis of the Liouville equation. A functional-differential Smoluchowski equation is derived for the stochastic dynamics of the continuum of Fourier component OPs. A continuum of spatially nonlocal Langevin equations for the OPs is also derived. The theory is demonstrated via the analysis of structural transitions in a composite material, as occurs for viral capsids and molecular circuits.

Continuum Lowering and Fermi-Surface Rising in Strongly Coupled and Degenerate Plasmas

NASA Astrophysics Data System (ADS)

Hu, S. X.

2017-08-01

Continuum lowering is a well known and important physics concept that describes the ionization potential depression (IPD) in plasmas caused by thermal- or pressure-induced ionization of outer-shell electrons. The existing IPD models are often used to characterize plasma conditions and to gauge opacity calculations. Recent precision measurements have revealed deficits in our understanding of continuum lowering in dense hot plasmas. However, these investigations have so far been limited to IPD in strongly coupled but nondegenerate plasmas. Here, we report a first-principles study of the K -edge shifting in both strongly coupled and fully degenerate carbon plasmas, with quantum molecular dynamics calculations based on the all-electron density-functional theory. The resulting K -edge shifting versus plasma density, as a probe to the continuum lowering and the Fermi-surface rising, is found to be significantly different from predictions of existing IPD models. In contrast, a simple model of "single-atom-in-box," developed in this work, accurately predicts K -edge locations as ab initio calculations provide.

Correlation between length and tilt of lipid tails

NASA Astrophysics Data System (ADS)

Kopelevich, Dmitry I.; Nagle, John F.

2015-10-01

It is becoming recognized from simulations, and to a lesser extent from experiment, that the classical Helfrich-Canham membrane continuum mechanics model can be fruitfully enriched by the inclusion of molecular tilt, even in the fluid, chain disordered, biologically relevant phase of lipid bilayers. Enriched continuum theories then add a tilt modulus κθ to accompany the well recognized bending modulus κ. Different enrichment theories largely agree for many properties, but it has been noticed that there is considerable disagreement in one prediction; one theory postulates that the average length of the hydrocarbon chain tails increases strongly with increasing tilt and another predicts no increase. Our analysis of an all-atom simulation favors the latter theory, but it also shows that the overall tail length decreases slightly with increasing tilt. We show that this deviation from continuum theory can be reconciled by consideration of the average shape of the tails, which is a descriptor not obviously includable in continuum theory.

48 CFR 15.101 - Best value continuum.

Code of Federal Regulations, 2010 CFR

2010-10-01

... risk of unsuccessful contract performance is minimal, cost or price may play a dominant role in source... performance risk, the more technical or past performance considerations may play a dominant role in source...

Observations of CO in the Magellanic irregular galaxy NGC 55

NASA Technical Reports Server (NTRS)

Heithausen, Andreas; Dettmar, Ralf-Juergen

1990-01-01

The content of molecular gas in galaxies, mainly H2, is one of the key observations necessary for the understanding of star formation processes and history. As the CO molecule is the most widely distributed molecule after H2 and has easily observable mm lines, it is used as a tracer for the molecular gas. CO was detected towards the direction where the H alpha and 6 cm radio continuum emission is strongest (Hummel et al. 1986). Here, researchers present the Gaussian line parameters in tabular form. The distribution of CO corresponds well with the intense HI cloud near the bar of NGC 55. The extent of the CO cloud is about 975 pc perpendicular to the major axis. As the radio continuum and the H alpha emission also peaks in this region, it is most probably associated with the star forming region in NGC 55. Assuming that the molecular gas is in virial equilibrium, researchers derive a mass of about 8 times 10(exp 7) solar magnitude. The molecular mass found indicates that the conversion factor for the molecular mass in Irr galaxies as inferred from CO line emission is indeed higher by up to a factor of 20 compared to the canonical value for the Galaxy.

MSG-7: Molecular absorption processes related to the penetration of ultraviolet solar radiation into the middle atmosphere

NASA Technical Reports Server (NTRS)

Frederick, J. E.; Blake, A. J.; Freeman, D. E.; Nicholls, R. W.; Ogawa, T.; Simon, P. C.

1983-01-01

The information presently available on the absorption cross sections of O2 and O3 with attention to the application of these data in middle atmospheric science is reviewed. The cross sections values reported by different groups are intercompared in tabular form where feasible, and specific values are recommended when there is a basis for preferring a particular set of results over other available data. When no such basis exists, the differences among published cross sections then serve to indicate a range of uncertainty. In these cases the need for additional work is indicated. Specific topics addressed are the absorption of molecular oxygen at Lyman alpha, in the Schumann-Runge continuum, in the Schumann-Runge bands, and in the Herzberg continuum. For ozone, the Hartley and Huggins bands are considered.

Probing Protoplanetary Disks: From Birth to Planets

NASA Astrophysics Data System (ADS)

Cox, Erin Guilfoil

2018-01-01

Disks are very important in the evolution of protostars and their subsequent planets. How early disks can form has implications for early planet formation. In the youngest protostars (i.e., Class 0 sources) magnetic fields can control disk growth. When the field is parallel to the collapsing core’s rotation axis, infalling material loses angular momentum and disks form in later stages. Sub-/millimeter polarization continuum observations of Class 0 sources at ~1000 au resolution support this idea. However, in the inner (~100 au), denser regions, it is unknown if the polarization only traces aligned dust grains. Recent theoretical studies have shown that self-scattering of thermal emission in the disk may contribute significantly to the polarization. Determining the scattering contribution in these sources is important to disentangle the magnetic field. At older times (the Class II phase), the disk structure can both act as a modulator and signpost of planet formation, if there is enough of a mass reservoir. In my dissertation talk, I will present results that bear on disk evolution at both young and late ages. I will present 8 mm polarization results of two Class 0 protostars (IRAS 4A and IC348 MMS) from the VLA at ~50 au resolution. The inferred magnetic field of IRAS 4A has a circular morphology, reminiscent of material being dragged into a rotating structure. I will show results from SOFIA polarization data of the area surrounding IRAS 4A at ~4000 au. I will also present ALMA 850 micron polarization data of ten protostars in the Perseus Molecular Cloud. Most of these sources show very ordered patterns and low (~0.5%) polarization in their inner regions, while having very disordered patterns and high polarization patterns in their extended emission that may suggest different mechanisms in the inner/outer regions. Finally, I will present results from our ALMA dust continuum survey of protoplanetary disks in Rho Ophiuchus; we measured both the sizes and fluxes of 49 pre main-sequence stellar systems and detected either gaps or cavities in ~6 of these sources. Combined, these results build upon how early protoplanetary disks can form around young protostars and thus how early planets can begin to form.

Dynamical Timescale of Pre-collapse Evolution Inferred from Chemical Distribution in the Taurus Molecular Cloud-1 (TMC-1) Filament

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Yunhee; Lee, Jeong-Eun; Bourke, Tyler L.

We present observations and analyses of the low-mass star-forming region, Taurus Molecular Cloud-1 (TMC-1). CS ( J = 2–1)/N{sub 2}H{sup +} ( J = 1–0) and C{sup 17}O ( J = 2–1)/C{sup 18}O ( J = 2–1) were observed with the Five College Radio Astronomy Observatory and the Seoul Radio Astronomy Observatory, respectively. In addition, Spitzer infrared data and 1.2 mm continuum data observed with Max-Planck Millimetre Bolometer are used. We also perform chemical modeling to investigate the relative molecular distributions of the TMC-1 filament. Based on Spitzer observations, there is no young stellar object along the TMC-1 filament, while five Classmore » II and one Class I young stellar objects are identified outside the filament. The comparison between column densities calculated from dust continuum and C{sup 17}O 2–1 line emission shows that CO is depleted much more significantly in the ammonia peak than in the cyanopolyyne peak, while the column densities calculated from the dust continuum are similar at the two peaks. N{sub 2}H{sup +} is not depleted much in either peak. According to our chemical calculation, the differential chemical distribution in the two peaks can be explained by different timescales required to reach the same density, i.e., by different dynamical processes.« less

The Optical, Chemical, and Molecular Dissolved Organic Matter Succession Along a Boreal Soil-Stream-River Continuum

NASA Astrophysics Data System (ADS)

Hutchins, Ryan H. S.; Aukes, Pieter; Schiff, Sherry L.; Dittmar, Thorsten; Prairie, Yves T.; del Giorgio, Paul A.

2017-11-01

Soils export large amounts of organic matter to rivers, and there are still major uncertainties concerning the composition and reactivity of this material and its fate within the fluvial network. Here we reconstructed the pattern of movement and processing of dissolved organic matter (DOM) along a soil-stream-river continuum under summer baseflow conditions in a boreal region of Québec (Canada), using a combination of fluorescence spectra, size exclusion chromatography and ultrahigh resolution mass spectrometry. Our results show that there is a clear sequence of selective DOM degradation along the soil-stream-river continuum, which results in pronounced compositional shifts downstream. The soil-stream interface was a hot spot of DOM degradation, where biopolymers and low molecular weight (LMW) compounds were selectively removed. In contrast, processing in the stream channel was dominated by the degradation of humic-like aromatic DOM, likely driven by photolysis, with little further degradation of either biopolymers or LMW compounds. Overall, there was a high degree of coherence between the patterns observed in DOM chemical composition, optical properties, and molecular profiles, and none of these approaches pointed to measurable production of new DOM components, suggesting that the DOM pools removed during transit were likely mineralized to CO2. Our first order estimates suggest that rates of soil-derived DOM mineralization could potentially sustain over half of the measured CO2 emissions from this stream network, with mineralization of biopolymers and humic substances contributing roughly equally to these fluvial emissions.

Cancer Core Europe: a consortium to address the cancer care-cancer research continuum challenge.

PubMed

Eggermont, Alexander M M; Caldas, Carlos; Ringborg, Ulrik; Medema, René; Tabernero, Josep; Wiestler, Otmar

2014-11-01

European cancer research for a transformative initiative by creating a consortium of six leading excellent comprehensive cancer centres that will work together to address the cancer care-cancer research continuum. Prerequisites for joint translational and clinical research programs are very demanding. These require the creation of a virtual single 'e-hospital' and a powerful translational platform, inter-compatible clinical molecular profiling laboratories with a robust underlying computational biology pipeline, standardised functional and molecular imaging, commonly agreed Standard Operating Procedures (SOPs) for liquid and tissue biopsy procurement, storage and processing, for molecular diagnostics, 'omics', functional genetics, immune-monitoring and other assessments. Importantly also it requires a culture of data collection and data storage that provides complete longitudinal data sets to allow for: effective data sharing and common database building, and to achieve a level of completeness of data that is required for conducting outcome research, taking into account our current understanding of cancers as communities of evolving clones. Cutting edge basic research and technology development serve as an important driving force for innovative translational and clinical studies. Given the excellent track records of the six participants in these areas, Cancer Core Europe will be able to support the full spectrum of research required to address the cancer research- cancer care continuum. Cancer Core Europe also constitutes a unique environment to train the next generation of talents in innovative translational and clinical oncology. Copyright © 2014. Published by Elsevier Ltd.

RXTE and BeppoSAX Observations of MCG-5-23-16: Reflection From Distant Cold Material

NASA Technical Reports Server (NTRS)

Mattson, B. J.; Weaver, K. A.

2003-01-01

We examine the spectral variability of the Seyfert 1.9 galaxy MCG-5-23-16 using RXTE and BeppoSAX observations spanning 2 years from April 1996 to April 1998. During the first year the X-ray source brightens by a factor of approximately 25% on timescales of days to months. During this time, the reprocessed continuum emission seen with RXTE does not respond measurably to the continuum increase. However, by the end of the second year during the BeppoSAX epoch the X-ray source has faded again. This time, the reprocessed emission has also faded, indicating that the reprocessed flux has responded to the continuum. If these effects are caused by time delays due to the distance between the X-ray source and the reprocessing region, we derive a light crossing time of between approximately 1 light day and approximately 1.5 light years. This corresponds to a distance of 0.001 pc to 0.55 pc, which implies that the reprocessed emission originates between 3 x 10(exp 15) cm and 1.6 x 10(exp l8) cm from the X-ray source. In other words, the reprocessing in MCG-5-23-16 is not dominated by the inner regions of a standard accretion disk.

Solid-phase extraction and separation procedure for trace aluminum in water samples and its determination by high-resolution continuum source flame atomic absorption spectrometry (HR-CS FAAS).

PubMed

Ciftci, Harun; Er, Cigdem

2013-03-01

In the present study, a separation/preconcentration procedure for determination of aluminum in water samples has been developed by using a new atomic absorption spectrometer concept with a high-intensity xenon short-arc lamp as continuum radiation source, a high-resolution double-echelle monochromator, and a charge-coupled device array detector. Sample solution pH, sample volume, flow rate of sample solution, volume, and concentration of eluent for solid-phase extraction of Al chelates with 4-[(dicyanomethyl)diazenyl] benzoic acid on polymeric resin (Duolite XAD-761) have been investigated. The adsorbed aluminum on resin was eluted with 5 mL of 2 mol L(-1) HNO(3) and its concentration was determined by high-resolution continuum source flame atomic absorption spectrometry (HR-CS FAAS). Under the optimal conditions, limit of detection obtained with HR-CS FAAS and Line Source FAAS (LS-FAAS) were 0.49 μg L(-1) and 3.91 μg L(-1), respectively. The accuracy of the procedure was confirmed by analyzing certified materials (NIST SRM 1643e, Trace elements in water) and spiked real samples. The developed procedure was successfully applied to water samples.

PCE: web tools to compute protein continuum electrostatics

PubMed Central

Miteva, Maria A.; Tufféry, Pierre; Villoutreix, Bruno O.

2005-01-01

PCE (protein continuum electrostatics) is an online service for protein electrostatic computations presently based on the MEAD (macroscopic electrostatics with atomic detail) package initially developed by D. Bashford [(2004) Front Biosci., 9, 1082–1099]. This computer method uses a macroscopic electrostatic model for the calculation of protein electrostatic properties, such as pKa values of titratable groups and electrostatic potentials. The MEAD package generates electrostatic energies via finite difference solution to the Poisson–Boltzmann equation. Users submit a PDB file and PCE returns potentials and pKa values as well as color (static or animated) figures displaying electrostatic potentials mapped on the molecular surface. This service is intended to facilitate electrostatics analyses of proteins and thereby broaden the accessibility to continuum electrostatics to the biological community. PCE can be accessed at . PMID:15980492

Multiscale Modeling of Damage Processes in fcc Aluminum: From Atoms to Grains

NASA Technical Reports Server (NTRS)

Glaessgen, E. H.; Saether, E.; Yamakov, V.

2008-01-01

Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, current analysis is limited to small domains and increasing the size of the MD domain quickly presents intractable computational demands. A preferred approach to surmount this computational limitation has been to combine continuum mechanics-based modeling procedures, such as the finite element method (FEM), with MD analyses thereby reducing the region of atomic scale refinement. Such multiscale modeling strategies can be divided into two broad classifications: concurrent multiscale methods that directly incorporate an atomistic domain within a continuum domain and sequential multiscale methods that extract an averaged response from the atomistic simulation for later use as a constitutive model in a continuum analysis.

ALMA OBSERVATIONS OF THE COLDEST PLACE IN THE UNIVERSE: THE BOOMERANG NEBULA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sahai, R.; Vlemmings, W. H. T.; Huggins, P. J.

The Boomerang Nebula is the coldest known object in the universe, and an extreme member of the class of pre-planetary nebulae, objects which represent a short-lived transitional phase between the asymptotic giant branch and planetary nebula evolutionary stages. Previous single-dish CO (J = 1-0) observations (with a 45'' beam) showed that the high-speed outflow in this object has cooled to a temperature significantly below the temperature of the cosmic background radiation. Here we report the first observations of the Boomerang Nebula with ALMA in the CO J = 2-1 and J = 1-0 lines to resolve the structure of thismore » ultra-cold nebula. We find a central hourglass-shaped nebula surrounded by a patchy, but roughly round, cold high-velocity outflow. We compare the ALMA data with visible-light images obtained with the Hubble Space Telescope and confirm that the limb-brightened bipolar lobes seen in these data represent hollow cavities with dense walls of molecular gas and dust producing both the molecular-emission-line and scattered-light structures seen at millimeter and visible wavelengths. The large diffuse biconical shape of the nebula seen in the visible wavelength range is likely due to preferential illumination of the cold, high-velocity outflow. We find a compact source of millimeter-wave continuum in the nebular waist—these data, together with sensitive upper limits on the radio continuum using observations with ATCA, indicate the presence of a substantial mass of very large (millimeter-sized) grains in the waist of the nebula. Another unanticipated result is the detection of CO emission regions beyond the ultra-cold region which indicate the re-warming of the cold gas, most likely due to photoelectric grain heating.« less

A Triple Protostar System in L1448 IRS3B Formed via Fragmentation of a Gravitationally Unstable Disk

NASA Astrophysics Data System (ADS)

Tobin, John J.; Kratter, Kaitlin M.; Persson, Magnus; Looney, Leslie; Dunham, Michael; Segura-Cox, Dominique; Li, Zhi-Yun; Chandler, Claire J.; Sadavoy, Sarah; Harris, Robert J.; Melis, Carl; Perez, Laura M.

2017-01-01

Binary and multiple star systems are a frequent outcome of the star formation process; most stars form as part of a binary/multiple protostar system. A possible pathway to the formation of close (< 500 AU) binary/multiple star systems is fragmentation of a massive protostellar disk due to gravitational instability. We observed the triple protostar system L1448 IRS3B with ALMA at 1.3 mm in dust continuum and molecular lines to determine if this triple protostar system, where all companions are separated by < 200 AU, is likely to have formed via disk fragmentation. From the dust continuum emission, we find a massive, 0.39 solar mass disk surrounding the three protostars with spiral structure. The disk is centered on two protostars that are separated by 61 AU and the third protostar is located in the outer disk at 183 AU. The tertiary companion is coincident with a spiral arm, and it is the brightest source of emission in the disk, surrounded by ~0.09 solar masses of disk material. Molecular line observations from 13CO and C18O confirm that the kinematic center of mass is coincident with the two central protostars and that the disk is consistent with being in Keplerian rotation; the combined mass of the two close protostars is ~1 solar mass. We demonstrate that the disk around L1448 IRS3B remains marginally unstable at radii between 150~AU and 320~AU, overlapping with the location of the tertiary protostar. This is consistent with models for a protostellar disk that has recently undergone gravitational instability, spawning the companion stars.

ALMA Observations of the Coldest Place in the Universe: The Boomerang Nebula

NASA Astrophysics Data System (ADS)

Sahai, R.; Vlemmings, W. H. T.; Huggins, P. J.; Nyman, L.-Å.; Gonidakis, I.

2013-11-01

The Boomerang Nebula is the coldest known object in the universe, and an extreme member of the class of pre-planetary nebulae, objects which represent a short-lived transitional phase between the asymptotic giant branch and planetary nebula evolutionary stages. Previous single-dish CO (J = 1-0) observations (with a 45'' beam) showed that the high-speed outflow in this object has cooled to a temperature significantly below the temperature of the cosmic background radiation. Here we report the first observations of the Boomerang Nebula with ALMA in the CO J = 2-1 and J = 1-0 lines to resolve the structure of this ultra-cold nebula. We find a central hourglass-shaped nebula surrounded by a patchy, but roughly round, cold high-velocity outflow. We compare the ALMA data with visible-light images obtained with the Hubble Space Telescope and confirm that the limb-brightened bipolar lobes seen in these data represent hollow cavities with dense walls of molecular gas and dust producing both the molecular-emission-line and scattered-light structures seen at millimeter and visible wavelengths. The large diffuse biconical shape of the nebula seen in the visible wavelength range is likely due to preferential illumination of the cold, high-velocity outflow. We find a compact source of millimeter-wave continuum in the nebular waist—these data, together with sensitive upper limits on the radio continuum using observations with ATCA, indicate the presence of a substantial mass of very large (millimeter-sized) grains in the waist of the nebula. Another unanticipated result is the detection of CO emission regions beyond the ultra-cold region which indicate the re-warming of the cold gas, most likely due to photoelectric grain heating.

Quantifying sampling noise and parametric uncertainty in atomistic-to-continuum simulations using surrogate models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Salloum, Maher N.; Sargsyan, Khachik; Jones, Reese E.

2015-08-11

We present a methodology to assess the predictive fidelity of multiscale simulations by incorporating uncertainty in the information exchanged between the components of an atomistic-to-continuum simulation. We account for both the uncertainty due to finite sampling in molecular dynamics (MD) simulations and the uncertainty in the physical parameters of the model. Using Bayesian inference, we represent the expensive atomistic component by a surrogate model that relates the long-term output of the atomistic simulation to its uncertain inputs. We then present algorithms to solve for the variables exchanged across the atomistic-continuum interface in terms of polynomial chaos expansions (PCEs). We alsomore » consider a simple Couette flow where velocities are exchanged between the atomistic and continuum components, while accounting for uncertainty in the atomistic model parameters and the continuum boundary conditions. Results show convergence of the coupling algorithm at a reasonable number of iterations. As a result, the uncertainty in the obtained variables significantly depends on the amount of data sampled from the MD simulations and on the width of the time averaging window used in the MD simulations.« less

Galactic supernova remnant candidates discovered by THOR

NASA Astrophysics Data System (ADS)

Anderson, L. D.; Wang, Y.; Bihr, S.; Rugel, M.; Beuther, H.; Bigiel, F.; Churchwell, E.; Glover, S. C. O.; Goodman, A. A.; Henning, Th.; Heyer, M.; Klessen, R. S.; Linz, H.; Longmore, S. N.; Menten, K. M.; Ott, J.; Roy, N.; Soler, J. D.; Stil, J. M.; Urquhart, J. S.

2017-09-01

Context. There is a considerable deficiency in the number of known supernova remnants (SNRs) in the Galaxy compared to that expected. This deficiency is thought to be caused by a lack of sensitive radio continuum data. Searches for extended low-surface brightness radio sources may find new Galactic SNRs, but confusion with the much larger population of H II regions makes identifying such features challenging. SNRs can, however, be separated from H II regions using their significantly lower mid-infrared (MIR) to radio continuum intensity ratios. Aims: Our goal is to find missing SNR candidates in the Galactic disk by locating extended radio continuum sources that lack MIR counterparts. Methods: We use the combination of high-resolution 1-2 GHz continuum data from The HI, OH, Recombination line survey of the Milky Way (THOR) and lower-resolution VLA 1.4 GHz Galactic Plane Survey (VGPS) continuum data, together with MIR data from the Spitzer GLIMPSE, Spitzer MIPSGAL, and WISE surveys to identify SNR candidates. To ensure that the candidates are not being confused with H II regions, we exclude radio continuum sources from the WISE Catalog of Galactic H II Regions, which contains all known and candidate H II regions in the Galaxy. Results: We locate 76 new Galactic SNR candidates in the THOR and VGPS combined survey area of 67.4° > ℓ > 17.5°, | b | ≤ 1.25° and measure the radio flux density for 52 previously-known SNRs. The candidate SNRs have a similar spatial distribution to the known SNRs, although we note a large number of new candidates near ℓ ≃ 30°, the tangent point of the Scutum spiral arm. The candidates are on average smaller in angle compared to the known regions, 6.4' ± 4.7' versus 11.0' ± 7.8', and have lower integrated flux densities. Conclusions: The THOR survey shows that sensitive radio continuum data can discover a large number of SNR candidates, and that these candidates can be efficiently identified using the combination of radio and MIR data. If the 76 candidates are confirmed as true SNRs, for example using radio polarization measurements or by deriving radio spectral indices, this would more than double the number of known Galactic SNRs in the survey area. This large increase would still, however, leave a discrepancy between the known and expected SNR populations of about a factor of two.

Computational Materials Research

NASA Technical Reports Server (NTRS)

Hinkley, Jeffrey A. (Editor); Gates, Thomas S. (Editor)

1996-01-01

Computational Materials aims to model and predict thermodynamic, mechanical, and transport properties of polymer matrix composites. This workshop, the second coordinated by NASA Langley, reports progress in measurements and modeling at a number of length scales: atomic, molecular, nano, and continuum. Assembled here are presentations on quantum calculations for force field development, molecular mechanics of interfaces, molecular weight effects on mechanical properties, molecular dynamics applied to poling of polymers for electrets, Monte Carlo simulation of aromatic thermoplastics, thermal pressure coefficients of liquids, ultrasonic elastic constants, group additivity predictions, bulk constitutive models, and viscoplasticity characterization.

Quantum Dynamics in Continuum for Proton Transport I: Basic Formulation.

PubMed

Chen, Duan; Wei, Guo-Wei

2013-01-01

Proton transport is one of the most important and interesting phenomena in living cells. The present work proposes a multiscale/multiphysics model for the understanding of the molecular mechanism of proton transport in transmembrane proteins. We describe proton dynamics quantum mechanically via a density functional approach while implicitly model other solvent ions as a dielectric continuum to reduce the number of degrees of freedom. The densities of all other ions in the solvent are assumed to obey the Boltzmann distribution. The impact of protein molecular structure and its charge polarization on the proton transport is considered explicitly at the atomic level. We formulate a total free energy functional to put proton kinetic and potential energies as well as electrostatic energy of all ions on an equal footing. The variational principle is employed to derive nonlinear governing equations for the proton transport system. Generalized Poisson-Boltzmann equation and Kohn-Sham equation are obtained from the variational framework. Theoretical formulations for the proton density and proton conductance are constructed based on fundamental principles. The molecular surface of the channel protein is utilized to split the discrete protein domain and the continuum solvent domain, and facilitate the multiscale discrete/continuum/quantum descriptions. A number of mathematical algorithms, including the Dirichlet to Neumann mapping, matched interface and boundary method, Gummel iteration, and Krylov space techniques are utilized to implement the proposed model in a computationally efficient manner. The Gramicidin A (GA) channel is used to demonstrate the performance of the proposed proton transport model and validate the efficiency of proposed mathematical algorithms. The electrostatic characteristics of the GA channel is analyzed with a wide range of model parameters. The proton conductances are studied over a number of applied voltages and reference concentrations. A comparison with experimental data verifies the present model predictions and validates the proposed model.

Multiscale modeling of lithium ion batteries: thermal aspects

PubMed Central

Zausch, Jochen

2015-01-01

Summary The thermal behavior of lithium ion batteries has a huge impact on their lifetime and the initiation of degradation processes. The development of hot spots or large local overpotentials leading, e.g., to lithium metal deposition depends on material properties as well as on the nano- und microstructure of the electrodes. In recent years a theoretical structure emerges, which opens the possibility to establish a systematic modeling strategy from atomistic to continuum scale to capture and couple the relevant phenomena on each scale. We outline the building blocks for such a systematic approach and discuss in detail a rigorous approach for the continuum scale based on rational thermodynamics and homogenization theories. Our focus is on the development of a systematic thermodynamically consistent theory for thermal phenomena in batteries at the microstructure scale and at the cell scale. We discuss the importance of carefully defining the continuum fields for being able to compare seemingly different phenomenological theories and for obtaining rules to determine unknown parameters of the theory by experiments or lower-scale theories. The resulting continuum models for the microscopic and the cell scale are numerically solved in full 3D resolution. The complex very localized distributions of heat sources in a microstructure of a battery and the problems of mapping these localized sources on an averaged porous electrode model are discussed by comparing the detailed 3D microstructure-resolved simulations of the heat distribution with the result of the upscaled porous electrode model. It is shown, that not all heat sources that exist on the microstructure scale are represented in the averaged theory due to subtle cancellation effects of interface and bulk heat sources. Nevertheless, we find that in special cases the averaged thermal behavior can be captured very well by porous electrode theory. PMID:25977870

Molecular outflow and feedback in the obscured quasar XID2028 revealed by ALMA

NASA Astrophysics Data System (ADS)

Brusa, M.; Cresci, G.; Daddi, E.; Paladino, R.; Perna, M.; Bongiorno, A.; Lusso, E.; Sargent, M. T.; Casasola, V.; Feruglio, C.; Fraternali, F.; Georgiev, I.; Mainieri, V.; Carniani, S.; Comastri, A.; Duras, F.; Fiore, F.; Mannucci, F.; Marconi, A.; Piconcelli, E.; Zamorani, G.; Gilli, R.; La Franca, F.; Lanzuisi, G.; Lutz, D.; Santini, P.; Scoville, N. Z.; Vignali, C.; Vito, F.; Rabien, S.; Busoni, L.; Bonaglia, M.

2018-04-01

We imaged, with ALMA and ARGOS/LUCI, the molecular gas and dust and stellar continuum in XID2028, which is an obscured quasi-stellar object (QSO) at z = 1.593, where the presence of a massive outflow in the ionised gas component traced by the [OIII]5007 emission has been resolved up to 10 kpc. This target represents a unique test case to study QSO feedback in action at the peak epoch of AGN-galaxy co-evolution. The QSO was detected in the CO(5 - 4) transition and in the 1.3 mm continuum at 30 and 20σ significance, respectively; both emissions are confined in the central (<2 kpc) radius area. Our analysis suggests the presence of a fast rotating molecular disc (v 400 km s-1) on very compact scales well inside the galaxy extent seen in the rest-frame optical light ( 10 kpc, as inferred from the LUCI data). Adding available measurements in additional two CO transitions, CO(2 - 1) and CO(3 - 2), we could derive a total gas mass of 1010 M⊙, thanks to a critical assessment of CO excitation and the comparison with the Rayleigh-Jeans continuum estimate. This translates into a very low gas fraction (<5%) and depletion timescales of 40-75 Myr, reinforcing the result of atypical gas consumption conditions in XID2028, possibly because of feedback effects on the host galaxy. Finally, we also detect the presence of high velocity CO gas at 5σ, which we interpret as a signature of galaxy-scale molecular outflow that is spatially coincident with the ionised gas outflow. XID2028 therefore represents a unique case in which the measurement of total outflowing mass, of 500-800 M⊙ yr-1 including the molecular and atomic components in both the ionised and neutral phases, was attempted for a high-z QSO.

Early Science with the Large Millimeter Telescope: CO and [C II] Emission in the z = 4.3 AzTEC J095942.9+022938 (COSMOS AzTEC-1)

NASA Astrophysics Data System (ADS)

Yun, Min S.; Aretxaga, I.; Gurwell, M. A.; Hughes, D. H.; Montaña, A.; Narayanan, G.; Rosa-González, D.; Sánchez-Argüelles, D.; Schloerb, F. P.; Snell, R. L.; Vega, O.; Wilson, G. W.; Zeballos, M.; Chavez, M.; Cybulski, R.; Díaz-Santos, T.; De La Luz, V.; Erickson, N.; Ferrusca, D.; Gim, H. B.; Heyer, M. H.; Iono, D.; Pope, A.; Rogstad, S. M.; Scott, K. S.; Souccar, K.; Terlevich, E.; Terlevich, R.; Wilner, D.; Zavala, J. A.

2015-12-01

Measuring redshifted CO line emission is an unambiguous method for obtaining an accurate redshift and total cold gas content of optically faint, dusty starburst systems. Here, we report the first successful spectroscopic redshift determination of AzTEC J095942.9+022938 (`COSMOS AzTEC-1'), the brightest 1.1 mm continuum source found in the AzTEC/James Clerk Maxwell Telescope survey (Scott et al.), through a clear detection of the redshifted CO (4-3) and CO (5-4) lines using the Redshift Search Receiver on the Large Millimeter Telescope. The CO redshift of z = 4.3420 ± 0.0004 is confirmed by the detection of the redshifted 158 μm [C II] line using the Submillimeter Array. The new redshift and Herschel photometry yield LFIR = (1.1 ± 0.1) × 1013 L⊙ and SFR ≈ 1300 M⊙ yr-1. Its molecular gas mass derived using the ultraluminous infrared galaxy conversion factor is 1.4 ± 0.2 × 1011M⊙ while the total interstellar medium mass derived from the 1.1 mm dust continuum is 3.7 ± 0.7 × 1011M⊙ assuming Td = 35 K. Our dynamical mass analysis suggests that the compact gas disc (r ≈ 1.1 kpc, inferred from dust continuum and spectral energy distribution analysis) has to be nearly face-on, providing a natural explanation for the uncommonly bright, compact stellar light seen by the HST. The [C II] line luminosity L_[C II]= 7.8± 1.1 × 10^9 L_{⊙} is remarkably high, but it is only 0.04 per cent of the total IR luminosity. AzTEC COSMOS-1 and other high redshift sources with a spatially resolved size extend the tight trend seen between [C II]/FIR ratio and ΣFIR among IR-bright galaxies reported by Díaz-Santos et al. by more than an order of magnitude, supporting the explanation that the higher intensity of the IR radiation field is responsible for the `[C II] deficiency' seen among luminous starburst galaxies.

Molecular Gas Reservoirs in Cluster Galaxies at z = 1.46

NASA Astrophysics Data System (ADS)

Hayashi, Masao; Tadaki, Ken-ichi; Kodama, Tadayuki; Kohno, Kotaro; Yamaguchi, Yuki; Hatsukade, Bunyo; Koyama, Yusei; Shimakawa, Rhythm; Tamura, Yoichi; Suzuki, Tomoko L.

2018-04-01

We present molecular gas reservoirs of 18 galaxies associated with the XMMXCS J2215.9–1738 cluster at z = 1.46. From Band 7 and Band 3 data of the Atacama Large Millimeter/submillimeter Array, we detect dust continuum emission at 870 μm and the CO J = 2–1 emission line from 8 and 17 member galaxies, respectively, within a clustercentric radius of R 200. The molecular gas masses derived from the CO and/or dust continuum luminosities show that the fraction of molecular gas mass and the depletion timescale for the cluster galaxies are larger than expected from the scaling relations of molecular gas on stellar mass and offset from the main sequence of star-forming galaxies in general fields. The galaxies closer to the cluster center in terms of both projected position and accretion phase seem to show a larger deviation from the scaling relations. We speculate that the environment of the galaxy cluster helps feed the gas through inflow to the member galaxies and reduce the efficiency of star formation. The stacked Band 3 spectrum of 12 quiescent galaxies with M stellar ∼ 1011 M ⊙ within 0.5R 200 shows no detection of a CO emission line, giving the upper limit of molecular gas mass and molecular gas fraction to be ≲1010 M ⊙ and ≲10%, respectively. Therefore, the massive galaxies in the cluster core quench the star formation activity while consuming most of the gas reservoirs.

Microlensing of an extended source by a power-law mass distribution

NASA Astrophysics Data System (ADS)

Congdon, Arthur B.; Keeton, Charles R.; Osmer, S. J.

2007-03-01

Microlensing promises to be a powerful tool for studying distant galaxies and quasars. As the data and models improve, there are systematic effects that need to be explored. Quasar continuum and broad-line regions may respond differently to microlensing due to their different sizes; to understand this effect, we study microlensing of finite sources by a mass function of stars. We find that microlensing is insensitive to the slope of the mass function but does depend on the mass range. For negative-parity images, diluting the stellar population with dark matter increases the magnification dispersion for small sources and decreases it for large sources. This implies that the quasar continuum and broad-line regions may experience very different microlensing in negative-parity lensed images. We confirm earlier conclusions that the surface brightness profile and geometry of the source have little effect on microlensing. Finally, we consider non-circular sources. We show that elliptical sources that are aligned with the direction of shear have larger magnification dispersions than sources with perpendicular alignment, an effect that becomes more prominent as the ellipticity increases. Elongated sources can lead to more rapid variability than circular sources, which raises the prospect of using microlensing to probe source shape.

The Spectrum of the Universe.

PubMed

Hill, Ryley; Masui, Kiyoshi W; Scott, Douglas

2018-05-01

Cosmic background (CB) radiation, encompassing the sum of emission from all sources outside our own Milky Way galaxy across the entire electromagnetic spectrum, is a fundamental phenomenon in observational cosmology. Many experiments have been conceived to measure it (or its constituents) since the extragalactic Universe was first discovered; in addition to estimating the bulk (cosmic monopole) spectrum, directional variations have also been detected over a wide range of wavelengths. Here we gather the most recent of these measurements and discuss the current status of our understanding of the CB from radio to γ-ray energies. Using available data in the literature, we piece together the sky-averaged intensity spectrum and discuss the emission processes responsible for what is observed. We examine the effect of perturbations to the continuum spectrum from atomic and molecular line processes and comment on the detectability of these signals. We also discuss how one could, in principle, obtain a complete census of the CB by measuring the full spectrum of each spherical harmonic expansion coefficient. This set of spectra of multipole moments effectively encodes the entire statistical history of nuclear, atomic, and molecular processes in the Universe.

The Spectrum of the Universe

NASA Astrophysics Data System (ADS)

Hill, Ryley; Masui, Kiyoshi W.; Scott, Douglas

2018-05-01

The cosmic background (CB) radiation, encompassing the sum of emission from all sources outside our own Milky Way galaxy across the entire electromagnetic spectrum, is a fundamental phenomenon in observational cosmology. Many experiments have been conceived to measure it (or its constituents) since the extragalactic Universe was first discovered; in addition to estimating the bulk (cosmic monopole) spectrum, directional variations have also been detected over a wide range of wavelengths. Here we gather the most recent of these measurements and discuss the current status of our understanding of the CB from radio to $\\gamma$-ray energies. Using available data in the literature we piece together the sky-averaged intensity spectrum, and discuss the emission processes responsible for what is observed. We examine the effect of perturbations to the continuum spectrum from atomic and molecular line processes and comment on the detectability of these signals. We also discuss how one could in principle obtain a complete census of the CB by measuring the full spectrum of each spherical harmonic expansion coefficient. This set of spectra of multipole moments effectively encodes the entire statistical history of nuclear, atomic and molecular processes in the Universe.

Analysis of Physical and Numerical Factors for Prediction of UV Radiation from High Altitude Two-Phase Plumes

DTIC Science & Technology

2008-05-30

varies from continuum inside the nozzle, to transitional in the near field, to free molecular in the far field of the plume. The scales of interest vary...unity based on the rocket length. This results in the formation of a viscous shock layer characterized by a bimodal molecular velocity distribution. The...transfer model. Previous analysis21 have shown that the heat transfer model implemented in CFD++ is reproduced closely by the free molecular model

Circumstellar radio molecular lines

NASA Technical Reports Server (NTRS)

NGUYEN-QUANG-RIEU

1987-01-01

Radio molecular lines appear to be useful probes into the stellar environment. Silicon oxide masers provide information on the physical conditions in the immediate vicinity of the stellar photosphere. Valuable information on the physics operating in the envelope of IRC + 10216 was recently obtained by high sensitivity observations and detailed theoretical analyses. Infrared speckle interferometry in the molecular lines and in the continuum is helpful in the investigation of the inner region of the envelope. These techniques are discussed in terms of late-type star mass loss.

A faint galaxy redshift survey behind massive clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frye, Brenda Louise

1999-05-01

This thesis is concerned with the gravitational lensing effect by massive galaxy clusters. We have explored a new technique for measuring galaxy masses and for detecting high-z galaxies by their optical colors. A redshift survey has been obtained at the Keck for a magnitude limited sample of objects (I<23) behind three clusters, A1689, A2390, and A2218 within a radius of 0.5M pc. For each cluster we see both a clear trend of increasing flux and redshift towards the center. This behavior is the result of image magnifications, such that at fixed redshift one sees further down the luminosity function. Themore » gradient of this magnification is, unlike measurements of image distortion, sensitive to the mass profile, and found to depart strongly from a pure isothermal halo. We have found that V RI color selection can be used effectively as a discriminant for finding high-z galaxies behind clusters and present five 4.1 < z < 5.1 spectra which are of very high quality due to their high mean magnification of ~20, showing strong, visibly-saturated interstellar metal lines in some cases. We have also investigated the radio ring lens PKS 1830-211, locating the source and multiple images and detected molecular absorption at mm wavelengths. Broad molecular absorption of width 1/40kms is found toward the southwest component only, where surprisingly it does not reach the base of the continuum, which implies incomplete coverage of the SW component by molecular gas, despite the small projected size of the source, less than 1/8h pc at the absorption redshift.« less

Energy absorption due to spatial resonance of Alfven waves at continuum tip

NASA Astrophysics Data System (ADS)

Chen, Eugene; Berk, Herb; Breizman, Boris; Zheng, Linjin

2011-10-01

We investigate the response of tokamak plasma to an external driving source. An impedance-like function depending on the driving frequency that is growing at a small rate, is calculated and interpreted with different source profiles. Special attention is devoted to the case where driving frequency approaches that of the TAE continuum tip. The calculation can be applied to the estimation of TAE damping rate by analytically continuing the inverse of the impedance function to the lower half plane. The root of the analytic continuation corresponds to the existence of a quasi-mode, from which the damping rate can be found.

A new approach for the determination of sulphur in food samples by high-resolution continuum source flame atomic absorption spectrometer.

PubMed

Ozbek, N; Baysal, A

2015-02-01

The new approach for the determination of sulphur in foods was developed, and the sulphur concentrations of various fresh and dried food samples determined using a high-resolution continuum source flame atomic absorption spectrometer with an air/acetylene flame. The proposed method was optimised and the validated using standard reference materials, and certified values were found to be within the 95% confidence interval. The sulphur content of foods ranged from less than the LOD to 1.5mgg(-1). The method is accurate, fast, simple and sensitive. Copyright © 2014 Elsevier Ltd. All rights reserved.

Computational Toxicology: Application in Environmental Chemicals

EPA Science Inventory

This chapter provides an overview of computational models that describe various aspects of the source-to-health effect continuum. Fate and transport models describe the release, transportation, and transformation of chemicals from sources of emission throughout the general envir...

A Biomonitoring Framework to Support Exposure and Risk Assessments

EPA Science Inventory

Background - Biomonitoring is used in exposure and risk assessments to reduce uncertainties along the source-to-outcome continuum. Specifically, biomarkers can help identify exposure sources, routes, and distributions, and reflect kinetic and dynamic processes following exposure ...

Weak and compact radio emission in early massive star formation regions: an ionized jet toward G11.11–0.12P1

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rosero, V.; Hofner, P.; McCoy, M.

2014-12-01

We report 1.3 cm and 6 cm continuum observations toward the massive proto-stellar candidate G11.11–0.12P1 using the Karl G. Jansky Very Large Array. We detect a string of four unresolved radio continuum sources coincident with the mid-infrared source in G11P1. The continuum sources have positive spectral indices consistent with a thermal (free-free) ionized jet. The most likely origins of the ionized gas are shocks due to the interaction of a stellar wind with the surrounding high-density material. We also present NIR United Kingdom Infrared Telescope (UKIRT) archival data that show an extended structure detected only at K band (2.2 μm),more » which is oriented perpendicular to the jet, and that may be scattered light from a circumstellar disk around the massive protostar. Our observations plus the UKIRT archival data thus provide new evidence that a disk/jet system is present in the massive proto-stellar candidate located in the G11.11–0.12P1 core.« less

Validation of an analytical method based on the high-resolution continuum source flame atomic absorption spectrometry for the fast-sequential determination of several hazardous/priority hazardous metals in soil

PubMed Central

2013-01-01

Background The aim of this paper was the validation of a new analytical method based on the high-resolution continuum source flame atomic absorption spectrometry for the fast-sequential determination of several hazardous/priority hazardous metals (Ag, Cd, Co, Cr, Cu, Ni, Pb and Zn) in soil after microwave assisted digestion in aqua regia. Determinations were performed on the ContrAA 300 (Analytik Jena) air-acetylene flame spectrometer equipped with xenon short-arc lamp as a continuum radiation source for all elements, double monochromator consisting of a prism pre-monocromator and an echelle grating monochromator, and charge coupled device as detector. For validation a method-performance study was conducted involving the establishment of the analytical performance of the new method (limits of detection and quantification, precision and accuracy). Moreover, the Bland and Altman statistical method was used in analyzing the agreement between the proposed assay and inductively coupled plasma optical emission spectrometry as standardized method for the multielemental determination in soil. Results The limits of detection in soil sample (3σ criterion) in the high-resolution continuum source flame atomic absorption spectrometry method were (mg/kg): 0.18 (Ag), 0.14 (Cd), 0.36 (Co), 0.25 (Cr), 0.09 (Cu), 1.0 (Ni), 1.4 (Pb) and 0.18 (Zn), close to those in inductively coupled plasma optical emission spectrometry: 0.12 (Ag), 0.05 (Cd), 0.15 (Co), 1.4 (Cr), 0.15 (Cu), 2.5 (Ni), 2.5 (Pb) and 0.04 (Zn). Accuracy was checked by analyzing 4 certified reference materials and a good agreement for 95% confidence interval was found in both methods, with recoveries in the range of 94–106% in atomic absorption and 97–103% in optical emission. Repeatability found by analyzing real soil samples was in the range 1.6–5.2% in atomic absorption, similar with that of 1.9–6.1% in optical emission spectrometry. The Bland and Altman method showed no statistical significant difference between the two spectrometric methods for 95% confidence interval. Conclusions High-resolution continuum source flame atomic absorption spectrometry can be successfully used for the rapid, multielemental determination of hazardous/priority hazardous metals in soil with similar analytical performances to those in inductively coupled plasma optical emission spectrometry. PMID:23452327

Validation of an analytical method based on the high-resolution continuum source flame atomic absorption spectrometry for the fast-sequential determination of several hazardous/priority hazardous metals in soil.

PubMed

Frentiu, Tiberiu; Ponta, Michaela; Hategan, Raluca

2013-03-01

The aim of this paper was the validation of a new analytical method based on the high-resolution continuum source flame atomic absorption spectrometry for the fast-sequential determination of several hazardous/priority hazardous metals (Ag, Cd, Co, Cr, Cu, Ni, Pb and Zn) in soil after microwave assisted digestion in aqua regia. Determinations were performed on the ContrAA 300 (Analytik Jena) air-acetylene flame spectrometer equipped with xenon short-arc lamp as a continuum radiation source for all elements, double monochromator consisting of a prism pre-monocromator and an echelle grating monochromator, and charge coupled device as detector. For validation a method-performance study was conducted involving the establishment of the analytical performance of the new method (limits of detection and quantification, precision and accuracy). Moreover, the Bland and Altman statistical method was used in analyzing the agreement between the proposed assay and inductively coupled plasma optical emission spectrometry as standardized method for the multielemental determination in soil. The limits of detection in soil sample (3σ criterion) in the high-resolution continuum source flame atomic absorption spectrometry method were (mg/kg): 0.18 (Ag), 0.14 (Cd), 0.36 (Co), 0.25 (Cr), 0.09 (Cu), 1.0 (Ni), 1.4 (Pb) and 0.18 (Zn), close to those in inductively coupled plasma optical emission spectrometry: 0.12 (Ag), 0.05 (Cd), 0.15 (Co), 1.4 (Cr), 0.15 (Cu), 2.5 (Ni), 2.5 (Pb) and 0.04 (Zn). Accuracy was checked by analyzing 4 certified reference materials and a good agreement for 95% confidence interval was found in both methods, with recoveries in the range of 94-106% in atomic absorption and 97-103% in optical emission. Repeatability found by analyzing real soil samples was in the range 1.6-5.2% in atomic absorption, similar with that of 1.9-6.1% in optical emission spectrometry. The Bland and Altman method showed no statistical significant difference between the two spectrometric methods for 95% confidence interval. High-resolution continuum source flame atomic absorption spectrometry can be successfully used for the rapid, multielemental determination of hazardous/priority hazardous metals in soil with similar analytical performances to those in inductively coupled plasma optical emission spectrometry.

Oxygen, Neon, and Iron X-Ray Absorption in the Local Interstellar Medium

NASA Technical Reports Server (NTRS)

Gatuzz, Efrain; Garcia, Javier; Kallman, Timothy R.; Mendoza, Claudio

2016-01-01

We present a detailed study of X-ray absorption in the local interstellar medium by analyzing the X-ray spectra of 24 galactic sources obtained with the Chandra High Energy Transmission Grating Spectrometer and the XMM-Newton Reflection Grating Spectrometer. Methods. By modeling the continuum with a simple broken power-law and by implementing the new ISMabs X-ray absorption model, we have estimated the total H, O, Ne, and Fe column densities towards the observed sources. Results. We have determined the absorbing material distribution as a function of source distance and galactic latitude longitude. Conclusions. Direct estimates of the fractions of neutrally, singly, and doubly ionized species of O, Ne, and Fe reveal the dominance of the cold component, thus indicating an overall low degree of ionization. Our results are expected to be sensitive to the model used to describe the continuum in all sources.

ALMA Observations of Dust Polarization and Molecular Line Emission from the Class 0 Protostellar Source Serpens SMM1

NASA Astrophysics Data System (ADS)

Hull, Charles L. H.; Girart, Josep M.; Tychoniec, Łukasz; Rao, Ramprasad; Cortés, Paulo C.; Pokhrel, Riwaj; Zhang, Qizhou; Houde, Martin; Dunham, Michael M.; Kristensen, Lars E.; Lai, Shih-Ping; Li, Zhi-Yun; Plambeck, Richard L.

2017-10-01

We present high angular resolution dust polarization and molecular line observations carried out with the Atacama Large Millimeter/submillimeter Array (ALMA) toward the Class 0 protostar Serpens SMM1. By complementing these observations with new polarization observations from the Submillimeter Array (SMA) and archival data from the Combined Array for Research in Millimeter-wave Astronomy (CARMA) and the James Clerk Maxwell Telescopes (JCMT), we can compare the magnetic field orientations at different spatial scales. We find major changes in the magnetic field orientation between large (˜0.1 pc) scales—where the magnetic field is oriented E-W, perpendicular to the major axis of the dusty filament where SMM1 is embedded—and the intermediate and small scales probed by CARMA (˜1000 au resolution), the SMA (˜350 au resolution), and ALMA (˜140 au resolution). The ALMA maps reveal that the redshifted lobe of the bipolar outflow is shaping the magnetic field in SMM1 on the southeast side of the source; however, on the northwestern side and elsewhere in the source, low-velocity shocks may be causing the observed chaotic magnetic field pattern. High-spatial-resolution continuum and spectral-line observations also reveal a tight (˜130 au) protobinary system in SMM1-b, the eastern component of which is launching an extremely high-velocity, one-sided jet visible in both {CO}(J=2\\to 1) and {SiO}(J=5\\to 4); however, that jet does not appear to be shaping the magnetic field. These observations show that with the sensitivity and resolution of ALMA, we can now begin to understand the role that feedback (e.g., from protostellar outflows) plays in shaping the magnetic field in very young, star-forming sources like SMM1.

The VLA Nascent Disk And Multiplicity Survey of Perseus Protostars (VANDAM). III. Extended Radio Emission from Protostars in Perseus

NASA Astrophysics Data System (ADS)

Tychoniec, Łukasz; Tobin, John J.; Karska, Agata; Chandler, Claire; Dunham, Michael M.; Li, Zhi-Yun; Looney, Leslie W.; Segura-Cox, Dominique; Harris, Robert J.; Melis, Carl; Sadavoy, Sarah I.

2018-01-01

Centimeter continuum emission from protostars offers insight into the innermost part of the outflows, as shock-ionized gas produces free–free emission. We observed a complete population of Class 0 and I protostars in the Perseus molecular cloud at 4.1 and 6.4 cm with resolution and sensitivity superior to previous surveys. From a total of 71 detections, eight sources exhibit resolved emission at 4.1 cm and/or 6.4 cm. In this paper, we focus on this subsample, analyzing their spectral indices along the jet and their alignment with respect to the large-scale molecular outflow. Spectral indices for fluxes integrated toward the position of the protostar are consistent with free–free thermal emission. The value of the spectral index along a radio jet decreases with distance from the protostar. For six sources, emission is well aligned with the outflow central axis, showing that we observe the ionized base of the jet. This is not the case for two sources, where we note misalignment of the emission with respect to the large-scale outflow. This might indicate that the emission does not originate in the radio jet, but rather in an ionized outflow cavity wall or disk surface. For five of the sources, the spectral indices along the jet decrease well below the thermal free–free limit of ‑0.1 with > 2σ significance. This is indicative of synchrotron emission, meaning that high-energy electrons are being produced in the outflows close to the disk. This result can have far-reaching implications for the chemical composition of the embedded disks.

Models of Uranium continuum radio emission

NASA Technical Reports Server (NTRS)

Romig, Joseph H.; Evans, David R.; Sawyer, Constance B.; Schweitzer, Andrea E.; Warwick, James W.

1987-01-01

Uranium continuum radio emission detected by the Voyager 2 Planetary Radio Astronomy experiment during the January 1986 encounter is considered. The continuum emissions comprised four components (equatorial emissions, anomaly emissions, strong nightside emissions, and weak nightside emissions) associated with different sources. The equatorial emissions appeared most prominently during the days before closest approach and extended from 40 kHz or below to about 120 kHz. The anomaly emissions were seen about 12 hours before closest approach and extended to about 250 kHz. The agreement found between Miranda's phase and strong radio emission at 20.4 kHz, just after closest approach, suggests intense dynamic activity on the Miranda L shell.

A VLA radio continuum survey of active late-type giants in binary systems - Preliminary results

NASA Technical Reports Server (NTRS)

Drake, S. A.; Simon, T.; Linsky, J. L.

1985-01-01

Preliminary results of a 6 cm continuum survey using the NRAO VLA of binary systems with 10-100 day orbital period containing an 'active' giant component are reported. The results show that strong radio continuum emission at centimeter wavelengths is a common but not universal property of this class of stars. Possible correlations between radio luminosity and other properties, such as X-ray luminosity, rotational period, and type of companion are discussed. Several binary systems which have been detected for the first time as radio sources are reported, and sensitive upper limits are presented for five other systems, including Capella.

The Detection of Hot Cores and Complex Organic Molecules in the Large Magellanic Cloud

NASA Astrophysics Data System (ADS)

Sewiło, Marta; Indebetouw, Remy; Charnley, Steven B.; Zahorecz, Sarolta; Oliveira, Joana M.; van Loon, Jacco Th.; Ward, Jacob L.; Chen, C.-H. Rosie; Wiseman, Jennifer; Fukui, Yasuo; Kawamura, Akiko; Meixner, Margaret; Onishi, Toshikazu; Schilke, Peter

2018-02-01

We report the first extragalactic detection of the complex organic molecules (COMs) dimethyl ether (CH3OCH3) and methyl formate (CH3OCHO) with the Atacama Large Millimeter/submillimeter Array (ALMA). These COMs, together with their parent species methanol (CH3OH), were detected toward two 1.3 mm continuum sources in the N 113 star-forming region in the low-metallicity Large Magellanic Cloud (LMC). Rotational temperatures ({T}{rot}∼ 130 K) and total column densities ({N}{rot}∼ {10}16 cm‑2) have been calculated for each source based on multiple transitions of CH3OH. We present the ALMA molecular emission maps for COMs and measured abundances for all detected species. The physical and chemical properties of two sources with COMs detection, and the association with H2O and OH maser emission, indicate that they are hot cores. The fractional abundances of COMs scaled by a factor of 2.5 to account for the lower metallicity in the LMC are comparable to those found at the lower end of the range in Galactic hot cores. Our results have important implications for studies of organic chemistry at higher redshift.

Solar radio continuum storms

NASA Technical Reports Server (NTRS)

1974-01-01

Radio noise continuum emission observed in metric and decametric wave frequencies is discussed. The radio noise is associated with actively varying sunspot groups accompanied by the S-component of microwave radio emissions. It is shown that the S-component emission in microwave frequencies generally occurs several days before the emission of the noise continuum storms of lower frequencies. It is likely that energetic electrons, 10 to 100 Kev, accelerated in association with the variation of sunspot magnetic fields, are the sources of the radio emissions. A model is considered to explain the relation of burst storms on radio noise. An analysis of the role of energetic electrons on the emissions of both noise continuum and type III burst storms is presented. It is shown that instabilities associated with the electrons and their relation to their own stabilizing effects are important in interpreting both of these storms.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biyikli, Emre; To, Albert C., E-mail: albertto@pitt.edu

Atomistic/continuum coupling methods combine accurate atomistic methods and efficient continuum methods to simulate the behavior of highly ordered crystalline systems. Coupled methods utilize the advantages of both approaches to simulate systems at a lower computational cost, while retaining the accuracy associated with atomistic methods. Many concurrent atomistic/continuum coupling methods have been proposed in the past; however, their true computational efficiency has not been demonstrated. The present work presents an efficient implementation of a concurrent coupling method called the Multiresolution Molecular Mechanics (MMM) for serial, parallel, and adaptive analysis. First, we present the features of the software implemented along with themore » associated technologies. The scalability of the software implementation is demonstrated, and the competing effects of multiscale modeling and parallelization are discussed. Then, the algorithms contributing to the efficiency of the software are presented. These include algorithms for eliminating latent ghost atoms from calculations and measurement-based dynamic balancing of parallel workload. The efficiency improvements made by these algorithms are demonstrated by benchmark tests. The efficiency of the software is found to be on par with LAMMPS, a state-of-the-art Molecular Dynamics (MD) simulation code, when performing full atomistic simulations. Speed-up of the MMM method is shown to be directly proportional to the reduction of the number of the atoms visited in force computation. Finally, an adaptive MMM analysis on a nanoindentation problem, containing over a million atoms, is performed, yielding an improvement of 6.3–8.5 times in efficiency, over the full atomistic MD method. For the first time, the efficiency of a concurrent atomistic/continuum coupling method is comprehensively investigated and demonstrated.« less

The Cotton-Mouton effect of liquid water. Part I: The dielectric continuum model

NASA Astrophysics Data System (ADS)

Ruud, Kenneth; Helgaker, Trygve; Rizzo, Antonio; Coriani, Sonia; Mikkelsen, Kurt V.

1997-07-01

We present a gauge-origin independent method for calculating the electric-field dependence of the molecular magnetizability—that is, the hypermagnetizability, related to the Cotton-Mouton Effect (CME)—of solvated molecules. In our approach, the solvated molecule is placed in a spherical cavity surrounded by a linear, homogeneous, and polarizable dielectric medium. We apply the model to investigate the dielectric-medium effects on the CME of liquid water. The effects of electron correlation, molecular geometry, and the surrounding dielectric continuum on the hypermagnetizability and the CME are investigated. The change induced in the hypermagnetizability anisotropy by the dielectric medium is the dominating effect, being almost twice as large as the correlation contribution. The combined effect of electron correlation and the dielectric continuum leads to a doubling of the hypermagnetizability anisotropy when going from the SCF gas phase value (Δη=17.89 a.u.) to the value obtained for the MCSCF wave function in the dielectric medium (Δη=39.74 a.u.). The effects of change in geometry are shown to be small. Our result for the static Cotton-Mouton constant averaged in the temperature range 283.15 K to 293.15 K, mC=15.2×10-20 G-2 cm3 mol-1, differs from experiment still by the sign and by a factor of almost 8. The major reason for this discrepancy is the neglect of short-range interactions such as hydrogen bonding and van der Waals interactions not accounted for by the continuum model.

Calculation of surface potentials at the silica–water interface using molecular dynamics: Challenges and opportunities

NASA Astrophysics Data System (ADS)

Lowe, Benjamin M.; Skylaris, Chris-Kriton; Green, Nicolas G.; Shibuta, Yasushi; Sakata, Toshiya

2018-04-01

Continuum-based methods are important in calculating electrostatic properties of interfacial systems such as the electric field and surface potential but are incapable of providing sufficient insight into a range of fundamentally and technologically important phenomena which occur at atomistic length-scales. In this work a molecular dynamics methodology is presented for interfacial electric field and potential calculations. The silica–water interface was chosen as an example system, which is highly relevant for understanding the response of field-effect transistors sensors (FET sensors). Detailed validation work is presented, followed by the simulated surface charge/surface potential relationship. This showed good agreement with experiment at low surface charge density but at high surface charge density the results highlighted challenges presented by an atomistic definition of the surface potential. This methodology will be used to investigate the effect of surface morphology and biomolecule addition; both factors which are challenging using conventional continuum models.

Generalized Born Models of Macromolecular Solvation Effects

NASA Astrophysics Data System (ADS)

Bashford, Donald; Case, David A.

2000-10-01

It would often be useful in computer simulations to use a simple description of solvation effects, instead of explicitly representing the individual solvent molecules. Continuum dielectric models often work well in describing the thermodynamic aspects of aqueous solvation, and approximations to such models that avoid the need to solve the Poisson equation are attractive because of their computational efficiency. Here we give an overview of one such approximation, the generalized Born model, which is simple and fast enough to be used for molecular dynamics simulations of proteins and nucleic acids. We discuss its strengths and weaknesses, both for its fidelity to the underlying continuum model and for its ability to replace explicit consideration of solvent molecules in macromolecular simulations. We focus particularly on versions of the generalized Born model that have a pair-wise analytical form, and therefore fit most naturally into conventional molecular mechanics calculations.

Photometric redshifts for the next generation of deep radio continuum surveys - I. Template fitting

NASA Astrophysics Data System (ADS)

Duncan, Kenneth J.; Brown, Michael J. I.; Williams, Wendy L.; Best, Philip N.; Buat, Veronique; Burgarella, Denis; Jarvis, Matt J.; Małek, Katarzyna; Oliver, S. J.; Röttgering, Huub J. A.; Smith, Daniel J. B.

2018-01-01

We present a study of photometric redshift performance for galaxies and active galactic nuclei detected in deep radio continuum surveys. Using two multiwavelength data sets, over the NOAO Deep Wide Field Survey Boötes and COSMOS fields, we assess photometric redshift (photo-z) performance for a sample of ∼4500 radio continuum sources with spectroscopic redshifts relative to those of ∼63 000 non-radio-detected sources in the same fields. We investigate the performance of three photometric redshift template sets as a function of redshift, radio luminosity and infrared/X-ray properties. We find that no single template library is able to provide the best performance across all subsets of the radio-detected population, with variation in the optimum template set both between subsets and between fields. Through a hierarchical Bayesian combination of the photo-z estimates from all three template sets, we are able to produce a consensus photo-z estimate that equals or improves upon the performance of any individual template set.

A Close Look At The Relationship Between WMAP (ILC) Small-Scale Features And Galactic HI Structure

NASA Astrophysics Data System (ADS)

Verschuur, Gerrit L.

2012-05-01

Galactic HI emission profiles surrounding two pairs of features located where large-scale filaments at very different velocities overlap were decomposed into Gaussian components. Families of components defined by similarity of center velocities and line widths were identified and found to be spatially related. Each of the two pairs of HI peaks straddle a high-frequency continuum source revealed in the WMAP survey data. It is suggested that where filamentary HI features are directly interacting high-frequency continuum radiation is being produced. The previously hypothesized mechanism for producing high-frequency continuum radiation involving free-free emission from electrons in the interstellar medium, in this case created where HI filaments interact to produce fractional ionizations of order 5 to 15%, fit the data very closely. The results confirm that WMAP data on small-scale structures believed to be cosmological in origin are in fact compromised by the presence of intervening galactic sources of interstellar electrons clumped on scales typical of interstellar HI structure.

Photoionization Modeling with TITAN Code, Distance to the Warm Absorber in AGN

NASA Astrophysics Data System (ADS)

Różańska, A.

2012-08-01

We present a method that allows us to estimate a distance from the source of continuum radiation located in the center of AGN to the highly ionized gas - warm absorber (WA). We computed a set of constant total pressure photoionization models compatible with the warm absorber conditions, where a metal-rich gas is irradiated by a continuum in the form of a double powerlaw. The first powerlaw is hard, up to 100 keV, and represents radiation from an X-ray source, while the second powerlaw extends up to several eV, and illustrates radiation from an accretion disk. When the ionized continuum is dominated by the soft component, the warm absorber is heated by free-free absorption, instead of Comptonization, and the transmitted spectra show different absorption-line characteristics for different values of the hydrogen number density at the cloud illuminated surface. This fact results in the possibility of deriving the number density on the cloud illuminated side from observations, and hence the distance to the warm absorber.

A Search for Molecular Gas in the Host Galaxy of FRB 121102

NASA Astrophysics Data System (ADS)

Bower, Geoffrey C.; Rao, Ramprasad; Krips, Melanie; Maddox, Natasha; Bassa, Cees; Adams, Elizabeth A. K.; Law, C. J.; Tendulkar, Shriharsh P.; van Langevelde, Huib Jan; Paragi, Zsolt; Butler, Bryan J.; Chatterjee, Shami

2018-06-01

We present Submillimeter Array and Northern Extended Millimeter Array observations of the host galaxy of FRB 121102 in the CO 3–2 and 1–0 transitions, respectively. We do not detect emission from either transition. We set 3σ upper limits to the CO luminosity L CO < 2.5 × 107 K km s‑1 pc‑2 for CO 3–2 and L CO < 2.3 × 109 K km s‑1 pc‑2 for CO 1–0. For Milky Way–like star formation properties, we set a 3σ upper limit on the H2 mass of 2.5 × 108 M ⊙, slightly less than the predictions for the H2 mass based on the star formation rate. The true constraint on the H2 mass may be significantly higher, however, because of the reduction in CO luminosity that is common for low-metallicity dwarf galaxies like the FRB host galaxy. These results demonstrate the challenge of identifying the nature of FRB progenitors through study of the host galaxy molecular gas. We also place a limit of 42 μJy (3σ) on the continuum flux density of the persistent radio source at 97 GHz, consistent with a power-law extrapolation of the low-frequency spectrum, which may arise from an active galactic nucleus or other nonthermal source.

The Spectral Energy Distribution of the Earliest Phases of Massive Star Formation from the Spizter and Herschel Archives

NASA Astrophysics Data System (ADS)

Klein, Randolf; Looney, Leslie; Henning, Thomas; Chakrabarti, Sukanya; Shenoy, Sachin

2015-08-01

Infrared Dark Clouds (IRDCs) are very good candidates for the earliest phases of massive star formation, but can only be found in regions with high infrared background. We have searched for early phases among cold and massive (M>100M⊙) cloud cores by selecting cores from millimeter continuum surveys (Faundez et al. 2004, Sridharan et al. 2005, Klein et al. 2005, Beltran et al. 2006) without associations at short wavelengths. We compared the millimeter continuum peak positions with IR and radio catalogs (2MASS, MSX, IRAS, and NVSS) and excluded cores that had sources associated with the cores' peaks. We compiled a list of 173 cores in over 117 regions that are candidates for very early phases of Massive Star Formation (MSF). Now with the Spitzer and Herschel archives, these cores can be characterized further. The GLIMPSE and MIPSGAL programs alone covered 86 of these regions. The Herschel Archive adds even longer wavelengths. We are compiling this data set to construct the complete spectral energy distribution (SED) in the mid- and far-infrared with good spatial resolution and broad spectral coverage. This allow us to disentangle the complex regions and model the SED of the deeply embedded protostars/clusters.We will be presenting the IR properties of all cores and their embedded source, attempt a characterization, and order the cores in an evolutionary sequence. The resulting properties can be compared to e.g. IRDCs, a class of objects suggested to be the earliest stages of MSF. With the relative large number of cores, we can try to answer questions like: How homogeneous or diverse are our regions in terms of their evolutionary stage? Where do our embedded sources fit in the evolutionary sequence of IRDCs, hot molecular cores, ultra-compact HII regions, etc? How is the MSF shaping the environment and vice versa? Can we extrapolate to the initial conditions of MSF using our evolutionary sequence?

Nature of the Galactic centre NIR-excess sources. I. What can we learn from the continuum observations of the DSO/G2 source?

NASA Astrophysics Data System (ADS)

Zajaček, Michal; Britzen, Silke; Eckart, Andreas; Shahzamanian, Banafsheh; Busch, Gerold; Karas, Vladimír; Parsa, Marzieh; Peissker, Florian; Dovčiak, Michal; Subroweit, Matthias; Dinnbier, František; Zensus, J. Anton

2017-06-01

Context. The Dusty S-cluster Object (DSO/G2) orbiting the supermassive black hole (Sgr A*) in the Galactic centre has been monitored in both near-infrared continuum and line emission. There has been a dispute about the character and the compactness of the object: it being interpreted as either a gas cloud or a dust-enshrouded star. A recent analysis of polarimetry data in Ks-band (2.2 μm) allows us to put further constraints on the geometry of the DSO. Aims: The purpose of this paper is to constrain the nature and the geometry of the DSO. Methods: We compared 3D radiative transfer models of the DSO with the near-infrared (NIR) continuum data including polarimetry. In the analysis, we used basic dust continuum radiative transfer theory implemented in the 3D Monte Carlo code Hyperion. Moreover, we implemented analytical results of the two-body problem mechanics and the theory of non-thermal processes. Results: We present a composite model of the DSO - a dust-enshrouded star that consists of a stellar source, dusty, optically thick envelope, bipolar cavities, and a bow shock. This scheme can match the NIR total as well as polarized properties of the observed spectral energy distribution (SED). The SED may be also explained in theory by a young pulsar wind nebula that typically exhibits a large linear polarization degree due to magnetospheric synchrotron emission. Conclusions: The analysis of NIR polarimetry data combined with the radiative transfer modelling shows that the DSO is a peculiar source of compact nature in the S cluster (r ≲ 0.04 pc). It is most probably a young stellar object embedded in a non-spherical dusty envelope, whose components include optically thick dusty envelope, bipolar cavities, and a bow shock. Alternatively, the continuum emission could be of a non-thermal origin due to the presence of a young neutron star and its wind nebula. Although there has been so far no detection of X-ray and radio counterparts of the DSO, the analysis of the neutron star model shows that young, energetic neutron stars similar to the Crab pulsar could in principle be detected in the S cluster with current NIR facilities and they appear as apparent reddened, near-infrared-excess sources. The searches for pulsars in the NIR bands can thus complement standard radio searches, which can put further constraints on the unexplored pulsar population in the Galactic centre. Both thermal and non-thermal models are in accordance with the observed compactness, total as well polarized continuum emission of the DSO.

Comparison of all atom, continuum, and linear fitting empirical models for charge screening effect of aqueous medium surrounding a protein molecule

NASA Astrophysics Data System (ADS)

Takahashi, Takuya; Sugiura, Junnnosuke; Nagayama, Kuniaki

2002-05-01

To investigate the role hydration plays in the electrostatic interactions of proteins, the time-averaged electrostatic potential of the B1 domain of protein G in an aqueous solution was calculated with full atomic molecular dynamics simulations that explicitly considers every atom (i.e., an all atom model). This all atom calculated potential was compared with the potential obtained from an electrostatic continuum model calculation. In both cases, the charge-screening effect was fairly well formulated with an effective relative dielectric constant which increased linearly with increasing charge-charge distance. This simulated linear dependence agrees with the experimentally determined linear relation proposed by Pickersgill. Cut-off approximations for Coulomb interactions failed to reproduce this linear relation. Correlation between the all atom model and the continuum models was found to be better than the respective correlation calculated for linear fitting to the two models. This confirms that the continuum model is better at treating the complicated shapes of protein conformations than the simple linear fitting empirical model. We have tried a sigmoid fitting empirical model in addition to the linear one. When weights of all data were treated equally, the sigmoid model, which requires two fitting parameters, fits results of both the all atom and the continuum models less accurately than the linear model which requires only one fitting parameter. When potential values are chosen as weighting factors, the fitting error of the sigmoid model became smaller, and the slope of both linear fitting curves became smaller. This suggests the screening effect of an aqueous medium within a short range, where potential values are relatively large, is smaller than that expected from the linear fitting curve whose slope is almost 4. To investigate the linear increase of the effective relative dielectric constant, the Poisson equation of a low-dielectric sphere in a high-dielectric medium was solved and charges distributed near the molecular surface were indicated as leading to the apparent linearity.

Resolving the X-ray emission from the Lyman-continuum emitting galaxy Tol 1247-232

NASA Astrophysics Data System (ADS)

Kaaret, P.; Brorby, M.; Casella, L.; Prestwich, A. H.

2017-11-01

Chandra observations of the nearby, Lyman-continuum (LyC) emitting galaxy Tol 1247-232 resolve the X-ray emission and show that it is dominated by a point-like source with a hard spectrum (Γ = 1.6 ± 0.5) and a high luminosity [(9 ± 2) × 1040 erg s- 1]. Comparison with an earlier XMM-Newton observation shows flux variation of a factor of 2. Hence, the X-ray emission likely arises from an accreting X-ray source: a low-luminosity active galactic nucleus or one or a few X-ray binaries. The Chandra X-ray source is similar to the point-like, hard spectrum (Γ = 1.2 ± 0.2), high-luminosity (1041 erg s- 1) source seen in Haro 11, which is the only other confirmed LyC-emitting galaxy that has been resolved in X-rays. We discuss the possibility that accreting X-ray sources contribute to LyC escape.

Cryodeposition of nitrogen gas on a surface cooled by helium II

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dhuley, R. C.; Bosque, E. S.; Van Sciver, S. W.

2014-01-29

Catastrophic loss of beam tube vacuum in a superconducting particle accelerator can be simulated by sudden venting of a long high vacuum channel cooled on its outer surface by He II. The rapid rush of atmospheric air in such an event shows an interesting propagation effect, which is much slower than the shock wave that occurs with vacuum loss at ambient conditions. This is due to flash frosting/deposition of air on the cold walls of the channel. Hence to characterize the propagation as well as the associated heat transfer, it is first necessary to understand the deposition process. Here wemore » attempt to model the growth of nitrogen frost layer on a cold plate in order to estimate its thickness with time. The deposition process can be divided into two regimes- free molecular and continuum. It is shown that in free molecular regime, the frost growth can be modeled reasonably well using cryopump theory and general heat transfer relations. The continuum regime is more complex to model, given the higher rate of gas incident on cryosurface causing a large heat load on helium bath and changing cryosurface temperature. Results from the continuum regime are discussed in the context of recent experiments performed in our laboratory.« less

Polarizable continuum model associated with the self-consistent-reaction field for molecular adsorbates at the interface.

PubMed

Wang, Jing-Bo; Ma, Jian-Yi; Li, Xiang-Yuan

2010-01-07

In this work, a new procedure has been developed in order to realize the self-consistent-reaction field computation for interfacial molecules. Based on the extension of the dielectric polarizable continuum model, the quantum-continuum calculations for interfacial molecules have been carried out. This work presents an investigation into how the molecular structure influences the adsorbate-solvent interaction and consequently alters the orientation angle at the air/water interface. Taking both electrostatic and non-electrostatic energies into account, we investigate the orientation behavior of three interfacial molecules, 2,6-dimethyl-4-hydroxy-benzonitrile, 3,5-dimethyl-4-hydroxy-benzonitrile and p-cyanophenol, at the air/water interface. The results show that the hydrophilic hydroxyl groups in 2,6-dimethyl-4-hydroxy-benzonitrile and in p-cyanophenol point from the air to the water side, but the hydroxyl group in 3,5-dimethyl-4-hydroxy-benzonitrile takes the opposite direction. Our detailed analysis reveals that the opposite orientation of 3,5-dimethyl-4-hydroxy-benzonitrile results mainly from the cavitation energy. The different orientations of the hydrophilic hydroxyl group indicate the competition of electrostatic and cavitation energies. The theoretical prediction gives a satisfied explanation of the most recent sum frequency generation measurement for these molecules at the interface.

Molecular-level simulations of turbulence and its decay

DOE PAGES

Gallis, M. A.; Bitter, N. P.; Koehler, T. P.; ...

2017-02-08

Here, we provide the first demonstration that molecular-level methods based on gas kinetic theory and molecular chaos can simulate turbulence and its decay. The direct simulation Monte Carlo (DSMC) method, a molecular-level technique for simulating gas flows that resolves phenomena from molecular to hydrodynamic (continuum) length scales, is applied to simulate the Taylor-Green vortex flow. The DSMC simulations reproduce the Kolmogorov –5/3 law and agree well with the turbulent kinetic energy and energy dissipation rate obtained from direct numerical simulation of the Navier-Stokes equations using a spectral method. This agreement provides strong evidence that molecular-level methods for gases can bemore » used to investigate turbulent flows quantitatively.« less

A survey of the cold molecular gas in gravitationally lensed star-forming galaxies at z > 2

NASA Astrophysics Data System (ADS)

Aravena, M.; Spilker, J. S.; Bethermin, M.; Bothwell, M.; Chapman, S. C.; de Breuck, C.; Furstenau, R. M.; Gónzalez-López, J.; Greve, T. R.; Litke, K.; Ma, J.; Malkan, M.; Marrone, D. P.; Murphy, E. J.; Stark, A.; Strandet, M.; Vieira, J. D.; Weiss, A.; Welikala, N.; Wong, G. F.; Collier, J. D.

2016-04-01

Using the Australia Telescope Compact Array, we conducted a survey of CO J = 1 - 0 and J = 2 - 1 line emission towards strongly lensed high-redshift dusty star-forming galaxies (DSFGs) previously discovered with the South Pole Telescope (SPT). Our sample comprises 17 sources that had CO-based spectroscopic redshifts obtained with the Atacama Large Millimeter/submillimeter Array and the Atacama Pathfinder Experiment. We detect all sources with known redshifts in either CO J = 1 - 0 or J = 2 - 1. 12 sources are detected in the 7-mm continuum. The derived CO luminosities imply gas masses in the range (0.5-11) × 1010 M⊙ and gas depletion time-scales tdep < 200 Myr, using a CO to gas mass conversion factor αCO = 0.8 M⊙ (K km s-1 pc2)-1. Combining the CO luminosities and dust masses, along with a fixed gas-to-dust ratio, we derive αCO factors in the range 0.4-1.8 M⊙ (K km s-1 pc2)-1, similar to what is found in other starbursting systems. We find small scatter in αCO values within the sample, even though inherent variations in the spatial distribution of dust and gas in individual cases could bias the dust-based αCO estimates. We find that lensing magnification factors based on the CO linewidth to luminosity relation (μCO) are highly unreliable, but particularly when μ < 5. Finally, comparison of the gas and dynamical masses suggest that the average molecular gas fraction stays relatively constant at z = 2-5 in the SPT DSFG sample.

Downscattering due to Wind Outflows in Compact X-ray Sources: Theory and Interpretation

NASA Technical Reports Server (NTRS)

Titarchuk, Lev; Shrader, Chris

2004-01-01

A number of recent lines of evidence point towards the presence of hot, outflowing plasma from the central regions of compact Galactic and extragalactic X-ray sources. Additionally, it has long been noted that many of these sources exhibit an "excess" continuum component, above approx. 10 keV, usually attributed to Compton Reflection from a static medium. Motivated by these facts, as well as by recent observational constraints on the Compton reflection models - specifically apparently discrepant variability timescales for line and continuum components in some cases - we consider possible of effects of out-flowing plasma on the high-energy continuum spectra of accretion powered compact objects. We present a general formulation for photon downscattering diffusion which includes recoil and Comptonization effects due to divergence of the flow. We then develop an analytical theory for the spectral formation in such systems that allows us to derive formulae for the emergent spectrum. Finally we perform the analytical model fitting on several Galactic X-ray binaries. Objects which have been modeled with high-covering-fraction Compton reflectors, such as GS1353-64 are included in our analysis. In addition, Cyg X-3, is which is widely believed to be characterized by dense circumstellar winds with temperature of order 10(exp 6) K, provides an interesting test case. Data from INTEGRAL and RXTE covering the approx. 3 - 300 keV range are used in our analysis. We further consider the possibility that the widely noted distortion of the power-law continuum above 10 keV may in some cases be explained by these spectral softening effects.

Continuum Lowering and Fermi-Surface Rising in Strongly Coupled and Degenerate Plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, S. X.

Here, continuum lowering is a well-known and important physics concept that describes the ionization potential depression (IPD) in plasmas caused by thermal-/pressure-induced ionization of outer-shell electrons. The existing IPD models are often used to characterize plasma conditions and to gauge opacity calculations. Recent precision measurements have revealed deficits in our understanding of continuum lowering in dense hot plasmas. However, these investigations have so far been limited to IPD in strongly coupled but nondegenerate plasmas. Here, we report a first-principles study of the K-edge shifting in both strongly coupled and fully degenerate carbon plasmas, with quantum molecular dynamics (QMD) calculations basedmore » on the all-electron density-functional theory (DFT). The resulted K-edge shifting versus plasma density, as a probe to the continuum lowering and the Fermi-surface rising, is found to be significantly different from predictions of existing IPD models. In contrast, a simple model of “single atom in box” (SAIB), developed in this work, accurately predicts K-edge locations as what ab-initio calculations provide.« less

Continuum Lowering and Fermi-Surface Rising in Strongly Coupled and Degenerate Plasmas

DOE PAGES

Hu, S. X.

2017-08-10

Here, continuum lowering is a well-known and important physics concept that describes the ionization potential depression (IPD) in plasmas caused by thermal-/pressure-induced ionization of outer-shell electrons. The existing IPD models are often used to characterize plasma conditions and to gauge opacity calculations. Recent precision measurements have revealed deficits in our understanding of continuum lowering in dense hot plasmas. However, these investigations have so far been limited to IPD in strongly coupled but nondegenerate plasmas. Here, we report a first-principles study of the K-edge shifting in both strongly coupled and fully degenerate carbon plasmas, with quantum molecular dynamics (QMD) calculations basedmore » on the all-electron density-functional theory (DFT). The resulted K-edge shifting versus plasma density, as a probe to the continuum lowering and the Fermi-surface rising, is found to be significantly different from predictions of existing IPD models. In contrast, a simple model of “single atom in box” (SAIB), developed in this work, accurately predicts K-edge locations as what ab-initio calculations provide.« less

Sensitivity of the Properties of Ruthenium “Blue Dimer” to Method, Basis Set, and Continuum Model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ozkanlar, Abdullah; Clark, Aurora E.

2012-05-23

The ruthenium “blue dimer” [(bpy)2RuIIIOH2]2O4+ is best known as the first well-defined molecular catalyst for water oxidation. It has been subject to numerous computational studies primarily employing density functional theory. However, those studies have been limited in the functionals, basis sets, and continuum models employed. The controversy in the calculated electronic structure and the reaction energetics of this catalyst highlights the necessity of benchmark calculations that explore the role of density functionals, basis sets, and continuum models upon the essential features of blue-dimer reactivity. In this paper, we report Kohn-Sham complete basis set (KS-CBS) limit extrapolations of the electronic structuremore » of “blue dimer” using GGA (BPW91 and BP86), hybrid-GGA (B3LYP), and meta-GGA (M06-L) density functionals. The dependence of solvation free energy corrections on the different cavity types (UFF, UA0, UAHF, UAKS, Bondi, and Pauling) within polarizable and conductor-like polarizable continuum model has also been investigated. The most common basis sets of double-zeta quality are shown to yield results close to the KS-CBS limit; however, large variations are observed in the reaction energetics as a function of density functional and continuum cavity model employed.« less

The Need for a Kinetics for Biological Transport

PubMed Central

Schindler, A. M.; Iberall, A. S.

1973-01-01

The traditional theory of transport across capillary membranes via a laminar Poiseuille flow is shown to be invalid. It is demonstrated that the random, diffusive nature of the molecular flow and interactions with the “pore” walls play an important role in the transport process. Neither the continuum Navier-Stokes theory nor the equivalent theory of irreversible thermodynamics is adequate to treat the problem. Combination of near-continuum hydrodynamic theory, noncontinuum kinetic theory, and the theory of fluctuations provides a first step toward modeling both liquid processes in general and membrane transport processes as a specific application. PMID:4726880

Molecular-Level Computational Investigation of Mechanical Transverse Behavior of p-Phenylene Terephthalamide (PPTA) Fibers

DTIC Science & Technology

2013-01-01

fabricated today are based on polymer matrix composites containing Kevlarw KM2 reinforcements , the present work will deal with generic PPTA fibers . In...Multi-length scale enriched continuum-level material model for Kevlarw- fiber reinforced polymer-matrix composites”, Journal of Materials...mechanical transverse behavior of p-phenylene terephthalamide (PPTA) fibers Purpose – A series of all-atom molecular-level computational analyses is

Capsule implosions for continuum x-ray backlighting of opacity samples at the National Ignition Facility

NASA Astrophysics Data System (ADS)

Opachich, Y. P.; Heeter, R. F.; Barrios, M. A.; Garcia, E. M.; Craxton, R. S.; King, J. A.; Liedahl, D. A.; McKenty, P. W.; Schneider, M. B.; May, M. J.; Zhang, R.; Ross, P. W.; Kline, J. L.; Moore, A. S.; Weaver, J. L.; Flippo, K. A.; Perry, T. S.

2017-06-01

Direct drive implosions of plastic capsules have been performed at the National Ignition Facility to provide a broad-spectrum (500-2000 eV) X-ray continuum source for X-ray transmission spectroscopy. The source was developed for the high-temperature plasma opacity experimental platform. Initial experiments using 2.0 mm diameter polyalpha-methyl styrene capsules with ˜20 μm thickness have been performed. X-ray yields of up to ˜1 kJ/sr have been measured using the Dante multichannel diode array. The backlighter source size was measured to be ˜100 μm FWHM, with ˜350 ps pulse duration during the peak emission stage. Results are used to simulate transmission spectra for a hypothetical iron opacity sample at 150 eV, enabling the derivation of photometrics requirements for future opacity experiments.

A study of high-temperature heat pipes with multiple heat sources and sinks. I - Experimental methodology and frozen startup profiles. II - Analysis of continuum transient and steady-state experimental data with numerical predictions

NASA Technical Reports Server (NTRS)

Faghri, A.; Cao, Y.; Buchko, M.

1991-01-01

Experimental profiles for heat pipe startup from the frozen state were obtained, using a high-temperature sodium/stainless steel pipe with multiple heat sources and sinks to investigate the startup behavior of the heat pipe for various heat loads and input locations, with both low and high heat rejection rates at the condensor. The experimental results of the performance characteristics for the continuum transient and steady-state operation of the heat pipe were analyzed, and the performance limits for operation with varying heat fluxes and location are determined.

Structure of Quasar Continuum Emission Regions and Cosmology from Optical and X-Ray Microlensing in Gravitationally Lensed Quasars

DTIC Science & Technology

2008-05-02

information is estimated to average 1 hour per response, including g the time for reviewing instructions, searching existing data sources, gathering...their central engines cannot be resolved with ordinary telescopes. Gravitational telescopes, however, provide the necessary resolution to study the...structure of the continuum emission regions at optical and X-ray wavelengths and make time delay estimates in the systems in which sufficient data were

Dissolved Black Carbon in the Headwaters-To Continuum of PARAÍBA do Sul River, Brazil

NASA Astrophysics Data System (ADS)

Marques, Jomar S. J.; Dittmar, Thorsten; Niggemann, Jutta; Almeida, Marcelo G.; Gomez-Saez, Gonzalo V.; Rezende, Carlos E.

2017-02-01

Rivers annually carry 25-28 Tg carbon in the form of pyrogenic dissolved organic matter (dissolved black carbon, DBC) into the ocean, which is equivalent to about 10% of the entire riverine land-ocean flux of dissolved organic carbon (DOC). The objective of this study was to identify the main processes behind the release and turnover of DBC on a riverine catchment scale. As a model system, we chose the headwater-to-ocean continuum of Paraíba do Sul River (Brazil), the only river system with long-term DBC flux data available. The catchment was originally covered by Atlantic rain forest (mainly C3 plants) which was almost completely destroyed over the past centuries by slash-and-burn. As a result, large amounts of wood-derived charcoal reside in the soils. Today, fire-managed pasture and sugar cane (both dominated by C4 plants) cover most of the catchment area. Water samples were collected along the river, at the main tributaries, and also along the salinity gradient in the estuary and up to 35 km offshore during three different seasons. DBC was determined on a molecular level as benzenepolycarboxylic acids (BPCAs). Stable carbon isotopes (δ13C) were determined in solid phase extractable DOC (SPE-DOC) to distinguish C4 and C3 sources. Our results clearly show a relationship between hydrology and DBC concentrations in the river, with highest DBC concentrations and fluxes in the wet season (flux of 770 moles .sec 1 in 2013 and 59 moles .sec 1 in 2014) and lowest in the dry season (flux of 27 moles .sec 1). This relationship indicates that DBC is mainly mobilized from the upper soil horizons during heavy rainfalls. The relationship between DBC concentrations and δ13C-SPE-DOC indicated that most of DBC in the river system originated from C3 plants, i.e. from the historic burning event of the Atlantic rain forest. A conservative mixing model could largely reproduce the observed DBC fluxes within the catchment and the land to ocean continuum. Comparably slight deviations from conservative mixing were accompanied by changes in the molecular composition of DBC (i.e. the ratio of benzenepenta- to benzenehexacarboxylic acid) that are indicative for photodegradation of DBC.

Another piece of the puzzle: The fast H I outflow in Mrk 231

NASA Astrophysics Data System (ADS)

Morganti, Raffaella; Veilleux, Sylvain; Oosterloo, Tom; Teng, Stacy H.; Rupke, David

2016-09-01

We present the detection, performed with the Westerbork Synthesis Radio Telescope (WSRT) and the Karl Jansky Very Large Array (VLA), of a fast H I 21 cm outflow in the ultra-luminous infrared galaxy Mrk 231. The outflow is observed as shallow H I absorption blueshifted ~1300 km s-1 with respect to the systemic velocity and located against the inner kpc of the radio source. The outflowing gas has an estimated column density between 5 and 15 × 1018Tspin cm-2. We derive the Tspin to lie in the range 400-2000 K and the corresponding H I densities are nHI ~ 10-100 cm-3. Our results complement previous findings and confirm the multiphase nature of the outflow in Mrk 231. Although effects of the interaction between the radio plasma and the surrounding medium cannot be ruled out, the energetics and the lack of a clear kpc-scale jet suggest that the most likely origin of the H I outflow is a wide-angle nuclear wind, as earlier proposed to explain the neutral outflow traced by Na I and molecular gas in this source. Our results suggest that an H I component is present in fast outflows regardless of the acceleration mechanism (wind vs. jet driven) and that it must be connected with common properties of the pre-interaction gas involved. Considering the observed similarity of their column densities, the H I outflow likely represents the inner part of the broad wind identified on larger scales in atomic Na I. The mass outflow rate of the H I outflow (between 8 and 18 M⊙ yr-1) does not appear to be as large as that observed in molecular gas, partly owing to the smaller sizes of the outflowing region sampled by the H I absorption. These characteristics are commonly seen in other cases of outflows driven by the active galactic nucleus (AGN) suggesting that the H I may represent a short intermediate phase in the rapid cooling of the gas. The results further confirm H I as a good tracer for AGN-driven outflows not only in powerful radio sources. We also obtained deeper continuum images than previously available. They confirm the complex structure of the radio continuum originating both from the AGN and star formation. At the resolution obtained with the VLA (~1'') we do not see a kpc-scale jet. Instead, we detect a plateau of emission, likely due to star formation, surrounding the bright nuclear region. We also detect a poorly collimated bridge which may represent the channel feeding the southern lobe. The unprecedented depth of the low-resolution WSRT image reveals radio emission extending 50'' (43 kpc) to the south and 20'' (17 kpc) to the north. The continuum images and the average spectra (FITS files) are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/593/A30

Getting the lead out: understanding risks in the distribution system

EPA Science Inventory

This presentation discusses the importance of the water distribution system as a component of the source-to-tap continuum in public health protection. Issues covered include: understanding source water quality changes and their impacts throughout the system; use of mitigation me...

A continuum model of transcriptional bursting

PubMed Central

Corrigan, Adam M; Tunnacliffe, Edward; Cannon, Danielle; Chubb, Jonathan R

2016-01-01

Transcription occurs in stochastic bursts. Early models based upon RNA hybridisation studies suggest bursting dynamics arise from alternating inactive and permissive states. Here we investigate bursting mechanism in live cells by quantitative imaging of actin gene transcription, combined with molecular genetics, stochastic simulation and probabilistic modelling. In contrast to early models, our data indicate a continuum of transcriptional states, with a slowly fluctuating initiation rate converting the gene between different levels of activity, interspersed with extended periods of inactivity. We place an upper limit of 40 s on the lifetime of fluctuations in elongation rate, with initiation rate variations persisting an order of magnitude longer. TATA mutations reduce the accessibility of high activity states, leaving the lifetime of on- and off-states unchanged. A continuum or spectrum of gene states potentially enables a wide dynamic range for cell responses to stimuli. DOI: http://dx.doi.org/10.7554/eLife.13051.001 PMID:26896676

Constitutive Modeling of Nanotube/Polymer Composites with Various Nanotube Orientations

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Gates, Thomas S.

2002-01-01

In this study, a technique has been proposed for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT) with various orientations with respect to the bulk material coordinates. A nanotube, the local polymer adjacent to the nanotube, and the nanotube/polymer interface have been modeled as an equivalent-continuum fiber by using an equivalent-continuum modeling method. The equivalent-continuum fiber accounts for the local molecular structure and bonding information and serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composite. As an example, the proposed approach is used for the constitutive modeling of a SWNT/LaRC-SI (with a PmPV interface) composite system, with aligned nanotubes, three-dimensionally randomly oriented nanotubes, and nanotubes oriented with varying degrees of axisymmetry. It is shown that the Young s modulus is highly dependent on the SWNT orientation distribution.

Metal Hydride and Alkali Halide Opacities in Extrasolar Giant Planets and Cool Stellar Atmospheres

NASA Technical Reports Server (NTRS)

Weck, Philippe F.; Stancil, Phillip C.; Kirby, Kate; Schweitzer, Andreas; Hauschildt, Peter H.

2006-01-01

The lack of accurate and complete molecular line and continuum opacity data has been a serious limitation to developing atmospheric models of cool stars and Extrasolar Giant Planets (EGPs). We report our recent calculations of molecular opacities resulting from the presence of metal hydrides and alkali halides. The resulting data have been included in the PHOENIX stellar atmosphere code (Hauschildt & Baron 1999). The new models, calculated using spherical geometry for all gravities considered, also incorporate our latest database of nearly 670 million molecular lines, and updated equations of state.

Radio continuum of galaxies with H2O megamaser disks: 33 GHz VLA data

NASA Astrophysics Data System (ADS)

Kamali, F.; Henkel, C.; Brunthaler, A.; Impellizzeri, C. M. V.; Menten, K. M.; Braatz, J. A.; Greene, J. E.; Reid, M. J.; Condon, J. J.; Lo, K. Y.; Kuo, C. Y.; Litzinger, E.; Kadler, M.

2017-09-01

Context. Galaxies with H2O megamaser disks are active galaxies in whose edge-on accretion disks 22 GHz H2O maser emission has been detected. Because their geometry is known, they provide a unique view into the properties of active galactic nuclei. Aims: The goal of this work is to investigate the nuclear environment of galaxies with H2O maser disks and to relate the maser and host galaxy properties to those of the radio continuum emission of the galaxy. Methods: The 33 GHz (9 mm) radio continuum properties of 24 galaxies with reported 22 GHz H2O maser emission from their disks are studied in the context of the multiwavelength view of these sources. The 29-37 GHz Ka-band observations are made with the Karl Jansky Very Large Array in B, CnB, or BnA configurations, achieving a resolution of 0.2-0.5 arcsec. Hard X-ray data from the Swift/BAT survey and 22 μm infrared data from WISE, 22 GHz H2O maser data and 1.4 GHz data from NVSS and FIRST surveys are also included in the analysis. Results: Eighty-seven percent (21 out of 24) galaxies in our sample show 33 GHz radio continuum emission at levels of 4.5-240σ. Five sources show extended emission (deconvolved source size larger than 2.5 times the major axis of the beam), including one source with two main components and one with three main components. The remaining detected 16 sources (and also some of the above-mentioned targets) exhibit compact cores within the sensitivity limits. Little evidence is found for extended jets (>300 pc) in most sources. Either they do not exist, or our chosen frequency of 33 GHz is too high for a detection of these supposedly steep spectrum features. In NGC 4388, we find an extended jet-like feature that appears to be oriented perpendicular to the H2O megamaser disk. NGC 2273 is another candidate whose radio continuum source might be elongated perpendicular to the maser disk. Smaller 100-300 pc sized jets might also be present, as is suggested by the beam-deconvolved morphology of our sources. Whenever possible, central positions with accuracies of 20-280 mas are provided. A correlation analysis shows that the 33 GHz luminosity weakly correlates with the infrared luminosity. The 33 GHz luminosity is anticorrelated with the circular velocity of the galaxy. The black hole masses show stronger correlations with H2O maser luminosity than with 1.4 GHz, 33 GHz, or hard X-ray luminosities. Furthermore, the inner radii of the disks show stronger correlations with 1.4 GHz, 33 GHz, and hard X-ray luminosities than their outer radii, suggesting that the outer radii may be affected by disk warping, star formation, or peculiar density distributions.

First Optical observation of a microquasar at sub-milliarsec scale: SS 433 resolved by VLTI/GRAVITY

NASA Astrophysics Data System (ADS)

Petrucci, P.; Waisberg, I.; Lebouquin, J.; Dexter, J.; Dubus, G.; Perraut, K.; Kervella, P.; Gravity Collaboration

2017-10-01

We present the first Optical observation at sub-milliarcsec (mas) scale of the famous microquasar SS 433 obtained with the GRAVITY instrument on the VLTI interferometer. This observation reveals the SS 433 inner regions with unprecedent details: The K-band continuum emitting region is dominated by a marginally resolved point source (< 1 mas) embedded inside a diffuse background accounting for 10% of the total flux. The significant visibility drop across the jet lines present in the K-band spectrum, together with the small and nearly identical phases for all baselines, point toward a jet that is offset by < 0.5 mas from the continuum source and resolved in the direction of propagation, with a size of ˜2 mas. Jet emission so close to the central binary system implies that line locking, if relevant to explain the 0.26c jet velocity, operates on elements heavier than hydrogen. Concerning The Brγ line, it is better resolved than the continuum and the S-shape phase signal present across the line suggests an East-West oriented geometry alike the jet direction and supporting a (polar) disk wind origin. This observation show the potentiality of Optical interferometry to constrain the inner regions of high energy sources like microquasars.

OBSERVATIONS OF Arp 220 USING HERSCHEL-SPIRE: AN UNPRECEDENTED VIEW OF THE MOLECULAR GAS IN AN EXTREME STAR FORMATION ENVIRONMENT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rangwala, Naseem; Maloney, Philip R.; Glenn, Jason

2011-12-10

We present Herschel Spectral and Photometric Imaging Receiver Fourier Transform Spectrometer (Herschel SPIRE-FTS) observations of Arp 220, a nearby ultra-luminous infrared galaxy. The FTS provides continuous spectral coverage from 190 to 670 {mu}m, a wavelength region that is either very difficult to observe or completely inaccessible from the ground. The spectrum provides a good measurement of the continuum and detection of several molecular and atomic species. We detect luminous CO (J = 4-3 to 13-12) and water rotational transitions with comparable total luminosity {approx}2 Multiplication-Sign 10{sup 8} L{sub Sun }; very high-J transitions of HCN (J = 12-11 to 17-16)more » in absorption; strong absorption features of rare species such as OH{sup +}, H{sub 2}O{sup +}, and HF; and atomic lines of [C I] and [N II]. The modeling of the continuum shows that the dust is warm, with T = 66 K, and has an unusually large optical depth, with {tau}{sub dust} {approx} 5 at 100 {mu}m. The total far-infrared luminosity of Arp 220 is L{sub FIR} {approx} 2 Multiplication-Sign 10{sup 12} L{sub Sun }. Non-LTE modeling of the extinction corrected CO rotational transitions shows that the spectral line energy distribution of CO is fit well by two temperature components: cold molecular gas at T {approx} 50 K and warm molecular gas at T {approx} 1350{sup +280}{sub -100} K (the inferred temperatures are much lower if CO line fluxes are not corrected for dust extinction). These two components are not in pressure equilibrium. The mass of the warm gas is 10% of the cold gas, but it dominates the CO luminosity. The ratio of total CO luminosity to the total FIR luminosity is L{sub CO}/L{sub FIR} {approx} 10{sup -4} (the most luminous lines, such as J = 6-5, have L{sub CO,J=6-5}/L{sub FIR} {approx} 10{sup -5}). The temperature of the warm gas is in excellent agreement with the observations of H{sub 2} rotational lines. At 1350 K, H{sub 2} dominates the cooling ({approx}20 L{sub Sun} M{sup -1}{sub Sun }) in the interstellar medium compared to CO ({approx}0.4 L{sub Sun} M{sup -1}{sub Sun }). We have ruled out photodissociation regions, X-ray-dominated regions, and cosmic rays as likely sources of excitation of this warm molecular gas, and found that only a non-ionizing source can heat this gas; the mechanical energy from supernovae and stellar winds is able to satisfy the large energy budget of {approx}20 L{sub Sun} M{sup -1}{sub Sun }. Analysis of the very high-J lines of HCN strongly indicates that they are solely populated by infrared pumping of photons at 14 {mu}m. This mechanism requires an intense radiation field with T > 350 K. We detect a massive molecular outflow in Arp 220 from the analysis of strong P Cygni line profiles observed in OH{sup +}, H{sub 2}O{sup +}, and H{sub 2}O. The outflow has a mass {approx}> 10{sup 7} M{sub Sun} and is bound to the nuclei with velocity {approx}< 250 km s{sup -1}. The large column densities observed for these molecular ions strongly favor the existence of an X-ray luminous AGN (10{sup 44} erg s{sup -1}) in Arp 220.« less

Ocean metabolism and dissolved organic matter: How do small dissolved molecules persist in the ocean?

NASA Astrophysics Data System (ADS)

Benner, Ronald

2010-05-01

The ocean reservoir of dissolved organic matter (DOM) is among the largest global reservoirs (~700 Pg C) of reactive organic carbon. Marine primary production (~50 Pg C/yr) by photosynthetic microalgae and cyanobacteria is the major source of organic matter to the ocean and the principal substrate supporting marine food webs. The direct release of DOM from phytoplankton and other organisms as well as a variety of other processes, such as predation and viral lysis, contribute to the ocean DOM reservoir. Continental runoff and atmospheric deposition are relatively minor sources of DOM to the ocean, but some components of this material appear to be resistant to decomposition and to have a long residence time in the ocean. Concentrations of DOM are highest in surface waters and decrease with depth, a pattern that reflects the sources and diagenesis of DOM in the upper ocean. Most (70-80%) marine DOM exists as small molecules of low molecular weight (<1 kDalton). Surprisingly, high-molecular-weight (>1 kDalton) DOM is relatively enriched in major biochemicals, such as combined neutral sugars and amino acids, and is more bioavailable than low-molecular-weight DOM. The observed relationships among the size, composition, and reactivity of DOM have led to the size-reactivity continuum model, which postulates that diagenetic processes lead to the production of smaller molecules that are structurally altered and resistant to microbial degradation. The radiocarbon content of these small dissolved molecules also indicates these are the most highly aged components of DOM. Chemical signatures of bacteria are abundant in DOM and increase during diagenesis, indicating bacteria are an important source of slowly cycling biochemicals. Recent analyses of DOM isolates by ultrahigh-resolution mass spectrometry have revealed an incredibly diverse mixture of molecules. Carboxyl-rich alicyclic molecules are abundant in DOM, and they appear to be derived from diagenetically-altered terpenoids, such as sterols and hopanoids. Thermally-altered molecules, including black carbon, also appear to be important components of DOM, but their origins are unclear. We are rapidly acquiring novel information about the composition and molecular identity of DOM, and novel insights about the origins, transformations and fates this vast reservoir of DOM are emerging. This presentation will review and synthesize this information for comparison with non-living organic matter in other systems.

Polarization properties of bow shock sources close to the Galactic centre

NASA Astrophysics Data System (ADS)

Zajaček, M.; Karas, V.; Hosseini, E.; Eckart, A.; Shahzamanian, B.; Valencia-S., M.; Peissker, F.; Busch, G.; Britzen, S.; Zensus, J. A.

2017-12-01

Several bow shock sources were detected and resolved in the innermost parsec from the supermassive black hole in the Galactic centre. They show several distinct characteristics, including an excess towards mid-infrared wavelengths and a significant linear polarization as well as a characteristic prolonged bow-shock shape. These features give hints about the presence of a non-spherical dusty envelope generated by the bow shock. The Dusty S-cluster Object (also denoted as G2) shows similar characteristics and it is a candidate for the closest bow shock with a detected proper motion in the vicinity of Sgr A*, with the pericentre distance of only approx. 2000 Schwarzschild radii. However, in the continuum emission it is a point-like source and hence we use Monte Carlo radiative transfer modeling to reveal its possible three-dimensional structure. Alongside the spectral energy distribution, the detection of polarized continuum emission in the near-infrared Ks-band (2.2 micrometers) puts additional constraints on the geometry of the source.

Constraining the physical structure of the inner few 100 AU scales of deeply embedded low-mass protostars

NASA Astrophysics Data System (ADS)

Persson, M. V.; Harsono, D.; Tobin, J. J.; van Dishoeck, E. F.; Jørgensen, J. K.; Murillo, N.; Lai, S.-P.

2016-05-01

Context. The physical structure of deeply embedded low-mass protostars (Class 0) on scales of less than 300 AU is still poorly constrained. While molecular line observations demonstrate the presence of disks with Keplerian rotation toward a handful of sources, others show no hint of rotation. Determining the structure on small scales (a few 100 AU) is crucial for understanding the physical and chemical evolution from cores to disks. Aims: We determine the presence and characteristics of compact, disk-like structures in deeply embedded low-mass protostars. A related goal is investigating how the derived structure affects the determination of gas-phase molecular abundances on hot-core scales. Methods: Two models of the emission, a Gaussian disk intensity distribution and a parametrized power-law disk model, are fitted to subarcsecond resolution interferometric continuum observations of five Class 0 sources, including one source with a confirmed Keplerian disk. Prior to fitting the models to the de-projected real visibilities, the estimated envelope from an independent model and any companion sources are subtracted. For reference, a spherically symmetric single power-law envelope is fitted to the larger scale emission (~1000 AU) and investigated further for one of the sources on smaller scales. Results: The radii of the fitted disk-like structures range from ~90-170 AU, and the derived masses depend on the method. Using the Gaussian disk model results in masses of 54-556 × 10-3 M⊙, and using the power-law disk model gives 9-140 × 10-3 M⊙. While the disk radii agree with previous estimates the masses are different for some of the sources studied. Assuming a typical temperature distribution (r-0.5), the fractional amount of mass in the disk above 100 K varies from 7% to 30%. Conclusions: A thin disk model can approximate the emission and physical structure in the inner few 100 AU scales of the studied deeply embedded low-mass protostars and paves the way for analysis of a larger sample with ALMA. Kinematic data are needed to determine the presence of any Keplerian disk. Using previous observations of p-H218O, we estimate the relative gas phase water abundances relative to total warm H2 to be 6.2 × 10-5 (IRAS 2A), 0.33 × 10-5 (IRAS 4A-NW), 1.8 × 10-7 (IRAS 4B), and < 2 × 10-7 (IRAS 4A-SE), roughly an order of magnitude higher than previously inferred when both warm and cold H2 were used as reference. A spherically symmetric single power-law envelope model fails to simultaneously reproduce both the small- and large-scale emission. Based on observations carried out with the IRAM Plateau de Bure Interferometer. IRAM is supported by INSU/CNRS (France), MPG (Germany) and IGN (Spain).Continuum data for the sources are available through http://dx.doi.org/10.5281/zenodo.47642 and at CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/590/A33

Recurrent active regions related to metric radio continuum emissions and the interplanetary magnetic sector structure

NASA Technical Reports Server (NTRS)

Sakurai, K.

1972-01-01

Active heliographic longitudes at the sun are investigated by using the observational data for long-lived metric continuum noise sources. It is shown that, for the period from 1963 to 1969, the number of such longitudes was four in general and these longitudes were very stable for this radio activity since 1963. A discussion is given on the relationship between those longitudes and the sector structure of the interplanetary magnetic field.

Molecular jet of IRAS 04166+2706

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Liang-Yao; Shang, Hsien; Su, Yu-Nung

2014-01-01

The molecular outflow from IRAS 04166+2706 was mapped with the Submillimeter Array at a 350 GHz continuum and CO J = 3-2 at an angular resolution of ∼1''. The field of view covers the central arcminute, which contains the inner four pairs of knots of the molecular jet. On the channel map, conical structures are clearly present in the low-velocity range (|V – V {sub 0}| < 10 km s{sup –1}), and the highly collimated knots appear in the extremely high velocity range (50 >|V – V {sub 0}| > 30 km s{sup –1}). The higher angular resolution of ∼1''more » reveals the first blue-shifted knot (B1) that was missing in previous Plateau de Bure Interferometer observation of Santiago-García et al. at an offset of ∼6'' to the northeast of the central source. This identification completes the symmetric sequence of knots in both the blue- and red-shifted lobes of the outflow. The innermost knots R1 and B1 have the highest velocities within the sequence. Although the general features appear to be similar to previous CO J = 2-1 images in Santiago-García et al., the emission in CO J = 3-2 almost always peaks further away from the central source than that of CO J = 2-1 in the red-shifted lobe of the channel maps. This gives rise to a gradient in the line-ratio map of CO J = 3-2/J = 2-1 from head to tail within a knot. A large velocity gradient analysis suggests that the differences may reflect a higher gas kinetic temperature at the head. We also explore possible constraints imposed by the nondetection of SiO J = 8-7.« less

VLTI-GRAVITY measurements of cool evolved stars

NASA Astrophysics Data System (ADS)

Wittkowski, M.; Rau, G.; Chiavassa, A.; Höfner, S.; Scholz, M.; Wood, P. R.; de Wit, W. J.; Eisenhauer, F.; Haubois, X.; Paumard, T.

2018-06-01

Context. Dynamic model atmospheres of Mira stars predict variabilities in the photospheric radius and in atmospheric molecular layers which are not yet strongly constrained by observations. Aims: Here we measure the variability of the oxygen-rich Mira star R Peg in near-continuum and molecular bands. Methods: We used near-infrared K-band spectro-interferometry with a spectral resolution of about 4000 obtained at four epochs between post-maximum and minimum visual phases employing the newly available GRAVITY beam combiner at the Very Large Telescope Interferometer (VLTI). Results: Our observations show a continuum radius that is anti-correlated with the visual lightcurve. Uniform disc (UD) angular diameters at a near-continuum wavelength of 2.25 μm are steadily increasing with values of 8.7 ± 0.1 mas, 9.4 ± 0.1 mas, 9.8 ± 0.1 mas, and 9.9 ± 0.1 mas at visual phases of 0.15, 0.36, 0,45, 0.53, respectively. UD diameters at a bandpass around 2.05 μm, dominated by water vapour, follow the near-continuum variability at larger UD diameters between 10.7 mas and 11.7 mas. UD diameters at the CO 2-0 bandhead, instead, are correlated with the visual lightcurve and anti-correlated with the near-continuum UD diameters, with values between 12.3 mas and 11.7 mas. Conclusions: The observed anti-correlation between continuum radius and visual lightcurve is consistent with an earlier study of the oxygen-rich Mira S Lac, and with recent 1D CODEX dynamic model atmosphere predictions. The amplitude of the variation is comparable to the earlier observations of S Lac, and smaller than predicted by CODEX models. The wavelength-dependent visibility variations at our epochs can be reproduced by a set of CODEX models at model phases between 0.3 and 0.6. The anti-correlation of water vapour and CO contributions at our epochs suggests that these molecules undergo different processes in the extended atmosphere along the stellar cycle. The newly available GRAVITY instrument is suited to conducting longer time series observations, which are needed to provide strong constraints on the model-predicted intra- and inter-cycle variability. Based on observations made with the VLT Interferometer at Paranal Observatory under programme IDs 60.A-9176 and 098.D-0647.

Postischemic revascularization: from cellular and molecular mechanisms to clinical applications.

PubMed

Silvestre, Jean-Sébastien; Smadja, David M; Lévy, Bernard I

2013-10-01

After the onset of ischemia, cardiac or skeletal muscle undergoes a continuum of molecular, cellular, and extracellular responses that determine the function and the remodeling of the ischemic tissue. Hypoxia-related pathways, immunoinflammatory balance, circulating or local vascular progenitor cells, as well as changes in hemodynamical forces within vascular wall trigger all the processes regulating vascular homeostasis, including vasculogenesis, angiogenesis, arteriogenesis, and collateral growth, which act in concert to establish a functional vascular network in ischemic zones. In patients with ischemic diseases, most of the cellular (mainly those involving bone marrow-derived cells and local stem/progenitor cells) and molecular mechanisms involved in the activation of vessel growth and vascular remodeling are markedly impaired by the deleterious microenvironment characterized by fibrosis, inflammation, hypoperfusion, and inhibition of endogenous angiogenic and regenerative programs. Furthermore, cardiovascular risk factors, including diabetes, hypercholesterolemia, hypertension, diabetes, and aging, constitute a deleterious macroenvironment that participates to the abrogation of postischemic revascularization and tissue regeneration observed in these patient populations. Thus stimulation of vessel growth and/or remodeling has emerged as a new therapeutic option in patients with ischemic diseases. Many strategies of therapeutic revascularization, based on the administration of growth factors or stem/progenitor cells from diverse sources, have been proposed and are currently tested in patients with peripheral arterial disease or cardiac diseases. This review provides an overview from our current knowledge regarding molecular and cellular mechanisms involved in postischemic revascularization, as well as advances in the clinical application of such strategies of therapeutic revascularization.

Global Studies of Molecular Clouds in the Galaxy, The Magellanic Clouds, and M31

NASA Technical Reports Server (NTRS)

Thaddeus, Patrick

1999-01-01

Over the course of this grant we used various spacecraft surveys of the Galaxy and M31 in conjunction with our extensive CO spectral line surveys to address central problems in galactic structure and the astrophysics of molecular clouds. These problems included the nature of the molecular ring and its relation to the spiral arms and central bar, the cosmic ray distribution, the origin of the diffuse X-ray background, the distribution and properties of x-ray sources and supernova remnants, and the Galactic stellar mass distribution. For many of these problems, the nearby spiral M31 provided an important complementary perspective. Our CO surveys of GMCs (Galactic Molecular Clouds) were crucial for interpreting Galactic continuum surveys from satellites such as GRO (Gamma Ray Observatory), ROSAT (Roentgen Satellite), IRAS (Infrared Astronomy Satellite), and COBE (Cosmic Background Explorer Satellite) because they provided the missing dimension of velocity or kinematic distance. GMCs are a well-defined and widespread population of objects whose velocities we could readily measure throughout the Galaxy. Through various emission and absorption mechanisms involving their gas, dust, or associated Population I objects, GMCs modulate the galactic emission in virtually every major wavelength band. Furthermore, the visibility. of GMCs at so many wavelengths provided various methods of resolving the kinematic distance ambiguity for these objects in the inner Galaxy. Summaries of our accomplishments in each of the major wavelength bands discussed in our original proposal are given

Tracking Jupiter at microwave frequencies after the 2009 impact

NASA Astrophysics Data System (ADS)

Horiuchi, Shinji; García-Miró, Cristina; Rizzo, Ricardo; Forster, James; Hofstadter, Mark; Dorcey, Ryan; Jauncey, David; de Pater, Imke; Baines, Graham; Sotuela, Ioanna

2010-05-01

On 19 July 2009, amateur astronomer Anthony Wesley located near Canberra, Australia, discovered an anomalous dark feature near Jupiter's south pole. It was soon confirmed with additional observations that the new feature was an impact site created by an unknown object. The only other observed collision with Jupiter occurred 15 years earlier with the catastrophic impact of the Shoemaker-Levy 9 Comet (SL9). Unlike the well-predicted SL9 event, the biggest question to answer this time is whether the impact body was a comet or an asteroid. We started a campaign to track Jupiter at microwave frequencies with NASA's Deep Space Network (DSN), in Canberra, Goldstone (California), and Madrid, and the Allen Telescope Array (ATA) in California. A 34m DSN radio telescope at Goldstone was operated by students through GAVRT program. Our primary goal was first to detect molecular radio emissions possibly originating from cometary core components, such as OH, H2O, and NH3, and second to detect radio burst in non-thermal continuum emissions, as observed after the SL-9 impact 15 years ago. We used a 70m radio telescope in Canberra and another 70m in Madrid to search for molecular emissions at 1.6 GHz for OH, 22 GHz for water vapors, 23 GHz for ammonia. Several radio spectroscopy observing sessions have been successfully conducted from 23 July to 1 August. We also started continuum emission monitoring, mainly at 2.3 GHz and 8.4 GHz using 34m and 70m DSN telescopes and the ATA. At early stage of this still on-going monitoring, joint observations were conducted with two 34m telescopes in Canberra and the ATA on 30 July and 9 August in order to have long continuous time coverage and to check flux density scales using a common calibrator source. To highlight this campaign, on 22 November we undertook the Jupiter: Project 24 for the International Year of Astronomy. This campaign was over 24 hours of continuous observation of Jupiter using all three DSN complexes around the world. A couple of DSN 34m telescopes were operated by students organized by two educational programs: GAVRT in California and PARTNeR in Madrid. The Jupiter: Project 24 observations were broadcasted to the world in real time via the Internet. In this talk, we will present a summary of results from the molecular emission search and the continuum flux density monitoring. The evolution of the non-thermal Jupiter radio emission after the July 2009 impact will be discussed, along with a comparison to the increase in the synchrotron radiation caused by the SL9 impact in 1994.

Extended asymmetric hot region formation due to shockwave interactions following void collapse in shocked high explosive

NASA Astrophysics Data System (ADS)

Shan, Tzu-Ray; Wixom, Ryan R.; Thompson, Aidan P.

2016-08-01

In both continuum hydrodynamics simulations and also multimillion atom reactive molecular dynamics simulations of shockwave propagation in single crystal pentaerythritol tetranitrate (PETN) containing a cylindrical void, we observed the formation of an initial radially symmetric hot spot. By extending the simulation time to the nanosecond scale, however, we observed the transformation of the small symmetric hot spot into a longitudinally asymmetric hot region extending over a much larger volume. Performing reactive molecular dynamics shock simulations using the reactive force field (ReaxFF) as implemented in the LAMMPS molecular dynamics package, we showed that the longitudinally asymmetric hot region was formed by coalescence of the primary radially symmetric hot spot with a secondary triangular hot zone. We showed that the triangular hot zone coincided with a double-shocked region where the primary planar shockwave was overtaken by a secondary cylindrical shockwave. The secondary cylindrical shockwave originated in void collapse after the primary planar shockwave had passed over the void. A similar phenomenon was observed in continuum hydrodynamics shock simulations using the CTH hydrodynamics package. The formation and growth of extended asymmetric hot regions on nanosecond timescales has important implications for shock initiation thresholds in energetic materials.

VizieR Online Data Catalog: M33 SNR candidates properties (Lee+, 2014)

NASA Astrophysics Data System (ADS)

Lee, J. H.; Lee, M. G.

2017-04-01

We utilized the Hα and [S II] images in the LGGS to find new M33 remnants. The LGGS covered three 36' square fields of M33. We subtracted continuum sources from the narrowband images using R-band images. We smoothed the images with better seeing to match the point-spread function in the images with worse seeing, using the IRAF task psfmatch. We then scaled and subtracted the resulting continuum images from narrowband images. We selected M33 remnants considering three criteria: emission-line ratio ([S II]/Hα), the morphological structure, and the absence of blue stars inside the sources. Details are described in L14 (Lee et al. 2014ApJ...786..130L). We detected objects with [S II]/Hα>0.4 in emission-line ratio maps, and selected objects with round or shell structures in each narrowband image. As a result, we chose 435 sources. (2 data files).

Capsule implosions for continuum x-ray backlighting of opacity samples at the National Ignition Facility

DOE PAGES

Opachich, Y. P.; Heeter, R. F.; Barrios, M. A.; ...

2017-06-08

Direct drive implosions of plastic capsules have been performed at the National Ignition Facility to provide a broad-spectrum (500–2000 eV) X-ray continuum source for X-ray transmission spectroscopy. The source was developed for the high-temperature plasma opacity experimental platform. Initial experiments using 2.0 mm diameter polyalpha-methyl styrene capsules with ~20 μm thickness have been performed. X-ray yields of up to ~1 kJ/sr have been measured using the Dante multichannel diode array. The backlighter source size was measured to be ~100 μm FWHM, with ~350 ps pulse duration during the peak emission stage. Lastly, these results are used to simulate transmission spectramore » for a hypothetical iron opacity sample at 150 eV, enabling the derivation of photometrics requirements for future opacity experiments.« less

Capsule implosions for continuum x-ray backlighting of opacity samples at the National Ignition Facility.

PubMed

Opachich, Y P; Heeter, R F; Barrios, M A; Garcia, E M; Craxton, R S; King, J A; Liedahl, D A; McKenty, P W; Schneider, M B; May, M J; Zhang, R; Ross, P W; Kline, J L; Moore, A S; Weaver, J L; Flippo, K A; Perry, T S

2017-06-01

Direct drive implosions of plastic capsules have been performed at the National Ignition Facility to provide a broad-spectrum (500-2000 eV) X-ray continuum source for X-ray transmission spectroscopy. The source was developed for the high-temperature plasma opacity experimental platform. Initial experiments using 2.0 mm diameter polyalpha-methyl styrene capsules with ∼20  μ m thickness have been performed. X-ray yields of up to ∼1 kJ/sr have been measured using the Dante multichannel diode array. The backlighter source size was measured to be ∼100  μ m FWHM, with ∼350 ps pulse duration during the peak emission stage. Results are used to simulate transmission spectra for a hypothetical iron opacity sample at 150 eV, enabling the derivation of photometrics requirements for future opacity experiments.

The close circumstellar environment of Betelgeuse. V. Rotation velocity and molecular envelope properties from ALMA

NASA Astrophysics Data System (ADS)

Kervella, Pierre; Decin, Leen; Richards, Anita M. S.; Harper, Graham M.; McDonald, Iain; O'Gorman, Eamon; Montargès, Miguel; Homan, Ward; Ohnaka, Keiichi

2018-01-01

We observed Betelgeuse using ALMA's extended configuration in band 7 (f ≈ 340 GHz, λ ≈ 0.88 mm), resulting in a very high angular resolution of 18 mas. Using a solid body rotation model of the 28SiO(ν= 2, J = 8-7) line emission, we show that the supergiant is rotating with a projected equatorial velocity of νeqsini = 5.47 ± 0.25 km s-1 at the equivalent continuum angular radius Rstar = 29.50 ± 0.14 mas. This corresponds to an angular rotation velocity of ω sini = (5.6 ± 1.3) × 10-9 rad s-1. The position angle of its north pole is PA = 48.0 ± 3.5°. The rotation period of Betelgeuse is estimated to P/ sini = 36 ± 8 years. The combination of our velocity measurement with previous observations in the ultraviolet shows that the chromosphere is co-rotating with the star up to a radius of ≈ 10 au (45 mas or 1.5 × the ALMA continuum radius). The coincidence of the position angle of the polar axis of Betelgeuse with that of the major ALMA continuum hot spot, a molecular plume, and a partial dust shell (from previous observations) suggests that focused mass loss is currently taking place in the polar region of the star. We propose that this hot spot corresponds to the location of a particularly strong "rogue" convection cell, which emits a focused molecular plume that subsequently condenses into dust at a few stellar radii. Rogue convection cells therefore appear to be an important factor shaping the anisotropic mass loss of red supergiants.

Temperature Dependence of Molecular Line Strengths and Fei 1565 nm Zeeman Splitting in a Sunspot

NASA Astrophysics Data System (ADS)

Penn, M. J.; Walton, S.; Chapman, G.; Ceja, J.; Plick, W.

2003-03-01

Spectroscopic observations at 1565 nm were made in the eastern half of the main umbra of NOAA 9885 on 1 April 2002 using the National Solar Observatory McMath-Pierce Telescope at Kitt Peak with a tip-tilt image stabilization system and the California State University Northridge-National Solar Observatory infrared camera. The line depth of the OH blend at 1565.1 nm varies with the observed continuum temperature; the variation fits previous observations except that the continuum temperature is lower by 600 K. The equivalent width of the OH absorption line at 1565.2 nm shows a temperature dependence similar to previously published umbral molecular observations at 640 nm. A simple model of expected OH abundance based upon an ionization analogy to molecular dissociation is produced and agrees well with the temperature variation of the line equivalent width. A CN absorption line at 1564.6 nm shows a very different temperature dependence, likely due to complicated formation and destruction processes. Nonetheless a numerical fit of the temperature variation of the CN equivalent width is presented. Finally a comparison of the Zeeman splitting of the Fei 1564.8 nm line with the sunspot temperature derived from the continuum intensity shows an umbra somewhat cooler for a given magnetic field strength than previous comparisons using this infrared 1564.8 nm line, but consistent with these previous infrared measurements the umbra is hotter for a given magnetic field strength than magnetic and temperature measurements at 630.2 nm would suggest. Differences between the 630.2 nm and 1564.8 nm umbral temperature and magnetic field relations are explained with the different heights of formation of the lines and continua at these wavelengths.

Molecular Gas in Obscured and Extremely Red Quasars at z ˜ 2.5

NASA Astrophysics Data System (ADS)

Alexandroff, Rachael; Zakamska, Nadia; Hamann, Fred; Greene, Jenny; Rahman, Mubdi

2018-01-01

Quasar feedback is a key element of modern galaxy evolution theory. During powerful episodes of feedback, quasar-driven winds are suspected of removing large amounts of molecular gas from the host galaxy, thus limiting supplies for star formation and ultimately curtailing the maximum mass of galaxies. Here we present Karl A. Jansky Very Large Array (VLA) observations of the CO(1-0) transition in 11 powerful obscured and extremely red quasars (ERQs) at z~2.5. Previous observations have shown that several of these targets display signatures of powerful quasar-driven winds in their ionized gas. Molecular emission is not detected in a single object, whether kinematically disturbed due to a quasar wind or in equilibrium with the host galaxy and neither is molecular gas detected in a combined stack of all objects (equivalent to an exposure time of over 10 hours with the VLA). This observation is in contrast with the previous suggestions that such objects should occupy gas-rich, extremely star-forming galaxies. Possible explanations include a paucity of molecular gas or an excess of high- excitation molecular gas, both of which could be the results of quasar feedback. In the radio continuum, we detect an average point-like (< 5 kpc) emission with luminosity νLν[33 GHz]=2.2 x 1042 erg s-1, consistent with optically-thin (α ≈ -1.0) synchrotron with some possible contribution from thermal free-free emission. The continuum radio emission of these radio-intermediate objects may be a bi-product of radiatively driven winds or may be due to weak jets confined to the host galaxy.

New solution decomposition and minimization schemes for Poisson-Boltzmann equation in calculation of biomolecular electrostatics

NASA Astrophysics Data System (ADS)

Xie, Dexuan

2014-10-01

The Poisson-Boltzmann equation (PBE) is one widely-used implicit solvent continuum model in the calculation of electrostatic potential energy for biomolecules in ionic solvent, but its numerical solution remains a challenge due to its strong singularity and nonlinearity caused by its singular distribution source terms and exponential nonlinear terms. To effectively deal with such a challenge, in this paper, new solution decomposition and minimization schemes are proposed, together with a new PBE analysis on solution existence and uniqueness. Moreover, a PBE finite element program package is developed in Python based on the FEniCS program library and GAMer, a molecular surface and volumetric mesh generation program package. Numerical tests on proteins and a nonlinear Born ball model with an analytical solution validate the new solution decomposition and minimization schemes, and demonstrate the effectiveness and efficiency of the new PBE finite element program package.

Fine-scale structure in the -185 kilometers per second absorption by HCO(+) in the Galactic center

NASA Technical Reports Server (NTRS)

Marr, Jonathan M.; Rudolph, Alexander L.; Pauls, Thomas A.; Wright, Melvyn C. H.; Backer, Donald C.

1992-01-01

We present a high-resolution study of the HCO(+) (J = 1-0) absorption by the 'high-velocity gas' at velocities between -170 and -200 km/s in Sgr A West. The absorption against the continuum radiation from the ionized gas features in Sgr A West (in particular the 'bar') is stronger than it is against Sgr A which is separated from the ionized gas by a few arcseconds. The positions of peak HCO(+) opacity coincide with the positions of Ne II emission at these velocities. These observations suggest that, even though emission is detected from gas at these high velocities over several arcminutes, some of the absorbing molecular gas may be mixed in with the ionized gas close to Sgr A. Simple calculations show that sufficient shielding can exist in the ionized features to allow molecules to survive very close to the ionizing source.

Complex molecules in the W51 North region

NASA Astrophysics Data System (ADS)

Rong, Jialei; Qin, Sheng-Li; Zapata, Luis A.; Wu, Yuefang; Liu, Tie; Zhang, Chengpeng; Peng, Yaping; Zhang, Li; Liu, Ying

2016-01-01

We present Submillimeter Array (SMA) molecular-line observations in two 2-GHz wide bands centred at 217.5 and 227.5 GHz, towards the massive star-forming region W51 North. We identified 84 molecular-line transitions from 17 species and their isotopologues. The molecular gas distribution of these lines mainly peaks in the continuum position of W51 North, and has a small tail extending to the west, probably associated with W51 d2. In addition to the commonly detected nitrogen- and oxygen-bearing species, we detected a large number of transitions of acetone (CH3COCH3) and methyl formate (CH3OCHO), which might suggest that these molecules are present in an early evolutionary stage of massive stars. We have also found that W51 North is an ethanol-rich source. There is no obvious difference in the molecular gas distributions between the oxygen-bearing and nitrogen-bearing molecules. Under the assumption of local thermodynamic equilibrium, with the XCLASS tool, the molecular column densities and rotation temperatures are estimated. We have found that the oxygen-bearing molecules have considerably higher column densities and fractional abundances than the nitrogen-bearing molecules. The rotation temperatures range from 100 to 200 K, suggesting that the molecular emission could originate from a warm environment. Finally, based on the gas distributions, fractional abundances and the rotation temperatures, we conclude that CH3OH, C2H5OH, CH3COCH3 and CH3CH2CN might be synthesized on the grain surface, while gas phase chemistry is responsible for the production of CH3OCH3, CH3OCHO and CH2CHCN.

The JCMT Gould Belt Survey: the effect of molecular contamination in SCUBA-2 observations of Orion A

NASA Astrophysics Data System (ADS)

Coudé, S.; Bastien, P.; Kirk, H.; Johnstone, D.; Drabek-Maunder, E.; Graves, S.; Hatchell, J.; Chapin, E. L.; Gibb, A. G.; Matthews, B.; JCMT Gould Belt Survey Team

2016-04-01

Thermal emission from cold dust grains in giant molecular clouds can be used to probe the physical properties, such as density, temperature and emissivity in star-forming regions. We present the Submillimetre Common-User Bolometer Array (SCUBA-2) shared-risk observations at 450 and 850 μm of the Orion A molecular cloud complex taken at the James Clerk Maxwell Telescope (JCMT). Previous studies showed that molecular emission lines can contribute significantly to the measured fluxes in those continuum bands. We use the Heterodyne Array Receiver Programme 12CO J = 3-2 integrated intensity map for Orion A in order to evaluate the molecular line contamination and its effects on the SCUBA-2 maps. With the corrected fluxes, we have obtained a new spectral index α map for the thermal emission of dust in the well-known integral-shaped filament. Furthermore, we compare a sample of 33 sources, selected over the Orion A molecular cloud complex for their high 12CO J = 3-2 line contamination, to 27 previously identified clumps in OMC 4. This allows us to quantify the effect of line contamination on the ratio of 850-450 μm flux densities and how it modifies the deduced spectral index of emissivity β for the dust grains. We also show that at least one Spitzer-identified protostellar core in OMC 5 has a 12CO J = 3-2 contamination level of 16 per cent. Furthermore, we find the strongest contamination level (44 per cent) towards a young star with disc near OMC 2. This work is part of the JCMT Gould Belt Legacy Survey.

Continuum Approaches to Understanding Ion and Peptide Interactions with the Membrane

PubMed Central

Latorraca, Naomi R.; Callenberg, Keith M.; Boyle, Jon P.; Grabe, Michael

2014-01-01

Experimental and computational studies have shown that cellular membranes deform to stabilize the inclusion of transmembrane (TM) proteins harboring charge. Recent analysis suggests that membrane bending helps to expose charged and polar residues to the aqueous environment and polar head groups. We previously used elasticity theory to identify membrane distortions that minimize the insertion of charged TM peptides into the membrane. Here, we extend our work by showing that it also provides a novel, computationally efficient method for exploring the energetics of ion and small peptide penetration into membranes. First, we show that the continuum method accurately reproduces energy profiles and membrane shapes generated from molecular simulations of bare ion permeation at a fraction of the computational cost. Next, we demonstrate that the dependence of the ion insertion energy on the membrane thickness arises primarily from the elastic properties of the membrane. Moreover, the continuum model readily provides a free energy decomposition into components not easily determined from molecular dynamics. Finally, we show that the energetics of membrane deformation strongly depend on membrane patch size both for ions and peptides. This dependence is particularly strong for peptides based on simulations of a known amphipathic, membrane binding peptide from the human pathogen Toxoplasma gondii. In total, we address shortcomings and advantages that arise from using a variety of computational methods in distinct biological contexts. PMID:24652510

The onset of calcium carbonate nucleation: a density functional theory molecular dynamics and hybrid microsolvation/continuum study.

PubMed

Di Tommaso, Devis; de Leeuw, Nora H

2008-06-12

Density functional theory (Perdew-Burke-Ernzerhof) based methods have been used to study the structure and hydration environment of the building blocks of CaCO 3 in aqueous solutions of calcium bicarbonate and calcium carbonate. Car-Parrinello molecular dynamics simulations of Ca(2+)/CO3(2-) and Ca (2+)/HCO3(-) in explicit water were performed to investigate the formation of CaCO3 and the hydration shell of the solvated hetero-ion pair. Our simulations show that the formation of the monomer of CaCO3 occurs with an associative mechanism and that the dominant building block of calcium (bi)carbonate in aqueous solution is Ca[eta(1)-(H)CO3](H2O)5, i.e., the preferred hydration number is five, while the (bi)carbonate is coordinated to the calcium in a monodentate mode. This result agrees with static calculations, where a hybrid approach using a combination of explicit solvent molecules and a polarizable continuum model has been applied to compute the solvation free energies of calcium bicarbonate species. Furthermore, the discrete-continuum calculations predict that the Ca(HCO3)2 and Ca(HCO3)3(-) species are stable in an aqueous environment preferentially as Ca(HCO3)2(H2O)4 and Ca(HCO3)3(H2O)2(-), respectively.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Hong, E-mail: h-yu@seu.edu.cn; Chen, Hong-Bo

In this article, a new semi-continuum model is built to describe the fundamental vibration frequency of the silicon nanowires in <111> orientation. The Keating potential model and the discrete nature in the width and the thickness direction of the silicon nanowires in <111> orientation are applied in the new semi-continuum model. Based on the Keating model and the principle of conservation of energy, the vibration frequency of the silicon nanowires with the triangle, the rhombus, and the hexagon cross sections are derived. It is indicated that the calculation results based on this new model are accordant with the simulation resultsmore » of the software based on molecular dynamics (MD).« less

Continuum Theory of Retroviral Capsids

NASA Astrophysics Data System (ADS)

Nguyen, T. T.; Bruinsma, R. F.; Gelbart, W. M.

2006-02-01

We present a self-assembly phase diagram for the shape of retroviral capsids, based on continuum elasticity theory. The spontaneous curvature of the capsid proteins drives a weakly first-order transition from spherical to spherocylindrical shapes. The conical capsid shape which characterizes the HIV-1 retrovirus is never stable under unconstrained energy minimization. Only under conditions of fixed volume and/or fixed spanning length can the conical shape be a minimum energy structure. Our results indicate that, unlike the capsids of small viruses, retrovirus capsids are not uniquely determined by the molecular structure of the constituent proteins but depend in an essential way on physical constraints present during assembly.

Dynamics of electrical double layer formation in room-temperature ionic liquids under constant-current charging conditions

NASA Astrophysics Data System (ADS)

Jiang, Xikai; Huang, Jingsong; Zhao, Hui; Sumpter, Bobby G.; Qiao, Rui

2014-07-01

We report detailed simulation results on the formation dynamics of an electrical double layer (EDL) inside an electrochemical cell featuring room-temperature ionic liquids (RTILs) enclosed between two planar electrodes. Under relatively small charging currents, the evolution of cell potential from molecular dynamics (MD) simulations during charging can be suitably predicted by the Landau-Ginzburg-type continuum model proposed recently (Bazant et al 2011 Phys. Rev. Lett. 106 046102). Under very large charging currents, the cell potential from MD simulations shows pronounced oscillation during the initial stage of charging, a feature not captured by the continuum model. Such oscillation originates from the sequential growth of the ionic space charge layers near the electrode surface. This allows the evolution of EDLs in RTILs with time, an atomistic process difficult to visualize experimentally, to be studied by analyzing the cell potential under constant-current charging conditions. While the continuum model cannot predict the potential oscillation under such far-from-equilibrium charging conditions, it can nevertheless qualitatively capture the growth of cell potential during the later stage of charging. Improving the continuum model by introducing frequency-dependent dielectric constant and density-dependent ion diffusion coefficients may help to further extend the applicability of the model. The evolution of ion density profiles is also compared between the MD and the continuum model, showing good agreement.

Dynamics of electrical double layer formation in room-temperature ionic liquids under constant-current charging conditions.

PubMed

Jiang, Xikai; Huang, Jingsong; Zhao, Hui; Sumpter, Bobby G; Qiao, Rui

2014-07-16

We report detailed simulation results on the formation dynamics of an electrical double layer (EDL) inside an electrochemical cell featuring room-temperature ionic liquids (RTILs) enclosed between two planar electrodes. Under relatively small charging currents, the evolution of cell potential from molecular dynamics (MD) simulations during charging can be suitably predicted by the Landau-Ginzburg-type continuum model proposed recently (Bazant et al 2011 Phys. Rev. Lett. 106 046102). Under very large charging currents, the cell potential from MD simulations shows pronounced oscillation during the initial stage of charging, a feature not captured by the continuum model. Such oscillation originates from the sequential growth of the ionic space charge layers near the electrode surface. This allows the evolution of EDLs in RTILs with time, an atomistic process difficult to visualize experimentally, to be studied by analyzing the cell potential under constant-current charging conditions. While the continuum model cannot predict the potential oscillation under such far-from-equilibrium charging conditions, it can nevertheless qualitatively capture the growth of cell potential during the later stage of charging. Improving the continuum model by introducing frequency-dependent dielectric constant and density-dependent ion diffusion coefficients may help to further extend the applicability of the model. The evolution of ion density profiles is also compared between the MD and the continuum model, showing good agreement.

Lead screening in DBS by solid sampling high-resolution continuum source graphite furnace atomic absorption spectrometry: application to newborns and pregnant women.

PubMed

Rello, Luis; Aramendía, Maite; Belarra, Miguel A; Resano, Martín

2015-01-01

DBS have become a clinical specimen especially adequate for establishing home-based collection protocols. In this work, high-resolution continuum source graphite furnace atomic absorption spectrometry is evaluated for the direct monitoring of Pb in DBS, both as a quantitative tool and a screening method. The development of the screening model is based on the establishment of the unreliability region around the threshold limits, 100 or 50 μg l(-1). More than 500 samples were analyzed to validate the model. The screening method demonstrated high sensitivity (the rate of true positives detected was always higher than 95%), an excellent LOD (1 µg l(-1)) and high throughput (10 min per sample).

Molecular Diagnostics of the Internal Motions of Massive Cores

NASA Astrophysics Data System (ADS)

Pineda, Jorge; Velusamy, T.; Goldsmith, P.; Li, D.; Peng, R.; Langer, W.

2009-12-01

We present models of the internal kinematics of massive cores in the Orion molecular cloud. We use a sample of cores studied by Velusamy et al. (2008) that show red, blue, and no asymmetry in their HCO+ line profiles in equal proportion, and which therefore may represent a sample of cores in different kinematic states. We use the radiative transfer code RATRAN (Hogerheijde & van der Tak 2000) to model several transitions of HCO+ and H13CO+ as well as the dust continuum emission, of a spherical model cloud with radial density, temperature, and velocity gradients. We find that an excitation and velocity gradients are prerequisites to reproduce the observed line profiles. We use the dust continuum emission to constrain the density and temperature gradients. This allows us to narrow down the functional forms of the velocity gradient giving us the opportunity to test several theoretical predictions of velocity gradients produced by the effect of magnetic fields (e.g. Tassis et. al. 2007) and turbulence (e.g. Vasquez-Semanedi et al 2007).

MOLECULAR-KINETIC SIMULATIONS OF ESCAPE FROM THE EX-PLANET AND EXOPLANETS: CRITERION FOR TRANSONIC FLOW

DOE Office of Scientific and Technical Information (OSTI.GOV)

Johnson, Robert E.; Volkov, Alexey N.; Erwin, Justin T.

The equations of gas dynamics are extensively used to describe atmospheric loss from solar system bodies and exoplanets even though the boundary conditions at infinity are not uniquely defined. Using molecular-kinetic simulations that correctly treat the transition from the continuum to the rarefied region, we confirm that the energy-limited escape approximation is valid when adiabatic expansion is the dominant cooling process. However, this does not imply that the outflow goes sonic. Rather large escape rates and concomitant adiabatic cooling can produce atmospheres with subsonic flow that are highly extended. Since this affects the heating rate of the upper atmosphere andmore » the interaction with external fields and plasmas, we give a criterion for estimating when the outflow goes transonic in the continuum region. This is applied to early terrestrial atmospheres, exoplanet atmospheres, and the atmosphere of the ex-planet, Pluto, all of which have large escape rates.« less

Frontiers of Theoretical Research on Shape Memory Alloys: A General Overview

NASA Astrophysics Data System (ADS)

Chowdhury, Piyas

2018-03-01

In this concise review, general aspects of modeling shape memory alloys (SMAs) are recounted. Different approaches are discussed under four general categories, namely, (a) macro-phenomenological, (b) micromechanical, (c) molecular dynamics, and (d) first principles models. Macro-phenomenological theories, stemming from empirical formulations depicting continuum elastic, plastic, and phase transformation, are primarily of engineering interest, whereby the performance of SMA-made components is investigated. Micromechanical endeavors are generally geared towards understanding microstructural phenomena within continuum mechanics such as the accommodation of straining due to phase change as well as role of precipitates. By contrast, molecular dynamics, being a more recently emerging computational technique, concerns attributes of discrete lattice structures, and thus captures SMA deformation mechanism by means of empirically reconstructing interatomic bonding forces. Finally, ab initio theories utilize quantum mechanical framework to peek into atomistic foundation of deformation, and can pave the way for studying the role of solid-sate effects. With specific examples, this paper provides concise descriptions of each category along with their relative merits and emphases.

Sulfur determination in coal using molecular absorption in graphite filter vaporizer.

PubMed

Jim, Gibson; Katskov, Dmitri; Tittarelli, Paolo

2011-02-15

The vaporization of sulfur containing samples in graphite vaporizers for atomic absorption spectrometry is accompanied by modification of sulfur by carbon and, respectively, appearance at high temperature of structured molecular absorption in 200-210 nm wavelength range. It has been proposed to employ the spectrum for direct determination of sulfur in coal; soundness of the suggestion is evaluated by analysis of coal slurry using low resolution CCD spectrometer with continuum light source coupled to platform or filter furnace vaporizers. For coal in platform furnace losses of the analyte at low temperature and strong spectral background from the coal matrix hinder the determination. Both negative effects are significantly reduced in filter furnace, in which sample vapor efficiently interacts with carbon when transferred through the heated graphite filter. The method is verified by analysis of coals with sulfur content within 0.13-1.5% (m/m) range. The use of coal certified reference material for sulfur analyte addition to coal slurry permitted determination with random error 5-12%. Absolute and relative detection limits for sulfur in coal are 0.16 μg and 0.02 mass%, respectively. Copyright © 2010 Elsevier B.V. All rights reserved.

Multiscale Modeling of Intergranular Fracture in Aluminum: Constitutive Relation For Interface Debonding

NASA Technical Reports Server (NTRS)

Yamakov, V.; Saether, E.; Glaessgen, E. H.

2008-01-01

Intergranular fracture is a dominant mode of failure in ultrafine grained materials. In the present study, the atomistic mechanisms of grain-boundary debonding during intergranular fracture in aluminum are modeled using a coupled molecular dynamics finite element simulation. Using a statistical mechanics approach, a cohesive-zone law in the form of a traction-displacement constitutive relationship, characterizing the load transfer across the plane of a growing edge crack, is extracted from atomistic simulations and then recast in a form suitable for inclusion within a continuum finite element model. The cohesive-zone law derived by the presented technique is free of finite size effects and is statistically representative for describing the interfacial debonding of a grain boundary (GB) interface examined at atomic length scales. By incorporating the cohesive-zone law in cohesive-zone finite elements, the debonding of a GB interface can be simulated in a coupled continuum-atomistic model, in which a crack starts in the continuum environment, smoothly penetrates the continuum-atomistic interface, and continues its propagation in the atomistic environment. This study is a step towards relating atomistically derived decohesion laws to macroscopic predictions of fracture and constructing multiscale models for nanocrystalline and ultrafine grained materials.

The ALMA-PILS survey: 3D modeling of the envelope, disks and dust filament of IRAS 16293-2422

NASA Astrophysics Data System (ADS)

Jacobsen, S. K.; Jørgensen, J. K.; van der Wiel, M. H. D.; Calcutt, H.; Bourke, T. L.; Brinch, C.; Coutens, A.; Drozdovskaya, M. N.; Kristensen, L. E.; Müller, H. S. P.; Wampfler, S. F.

2018-04-01

Context. The Class 0 protostellar binary IRAS 16293-2422 is an interesting target for (sub)millimeter observations due to, both, the rich chemistry toward the two main components of the binary and its complex morphology. Its proximity to Earth allows the study of its physical and chemical structure on solar system scales using high angular resolution observations. Such data reveal a complex morphology that cannot be accounted for in traditional, spherical 1D models of the envelope. Aims: The purpose of this paper is to study the environment of the two components of the binary through 3D radiative transfer modeling and to compare with data from the Atacama Large Millimeter/submillimeter Array. Such comparisons can be used to constrain the protoplanetary disk structures, the luminosities of the two components of the binary and the chemistry of simple species. Methods: We present 13CO, C17O and C18O J = 3-2 observations from the ALMA Protostellar Interferometric Line Survey (PILS), together with a qualitative study of the dust and gas density distribution of IRAS 16293-2422. A 3D dust and gas model including disks and a dust filament between the two protostars is constructed which qualitatively reproduces the dust continuum and gas line emission. Results: Radiative transfer modeling in our sampled parameter space suggests that, while the disk around source A could not be constrained, the disk around source B has to be vertically extended. This puffed-up structure can be obtained with both a protoplanetary disk model with an unexpectedly high scale-height and with the density solution from an infalling, rotating collapse. Combined constraints on our 3D model, from observed dust continuum and CO isotopologue emission between the sources, corroborate that source A should be at least six times more luminous than source B. We also demonstrate that the volume of high-temperature regions where complex organic molecules arise is sensitive to whether or not the total luminosity is in a single radiation source or distributed into two sources, affecting the interpretation of earlier chemical modeling efforts of the IRAS 16293-2422 hot corino which used a single-source approximation. Conclusions: Radiative transfer modeling of source A and B, with the density solution of an infalling, rotating collapse or a protoplanetary disk model, can match the constraints for the disk-like emission around source A and B from the observed dust continuum and CO isotopologue gas emission. If a protoplanetary disk model is used around source B, it has to have an unusually high scale-height in order to reach the dust continuum peak emission value, while fulfilling the other observational constraints. Our 3D model requires source A to be much more luminous than source B; LA 18 L⊙ and LB 3 L⊙.

Visible and near-ultraviolet spectra of low-pressure rare-gas microwave discharges

NASA Technical Reports Server (NTRS)

Campbell, J. P.; Spisz, E. W.; Bowman, R. L.

1971-01-01

The spectral emission characteristics of three commercial low pressure rare gas discharge lamps wire obtained in the near ultraviolet and visible wavelength range. All three lamps show a definite continuum over the entire wavelength range from 0.185 to 0.6 micrometers. Considerable line emission is superimposed on much of the continuum for wavelengths greater than 0.35 micrometers. These sources were used to make transmittance measurements on quartz samples in the near ultraviolet wavelength range.

MALT90 Kinematic Distances to Dense Molecular Clumps

DOE Office of Scientific and Technical Information (OSTI.GOV)

Whitaker, J. Scott; Jackson, James M.; Sanhueza, Patricio

Using molecular-line data from the Millimetre Astronomy Legacy Team 90 GHz Survey (MALT90), we have estimated kinematic distances to 1905 molecular clumps identified in the ATLASGAL 870 μ m continuum survey over the longitude range 295° <  l  < 350°. The clump velocities were determined using a flux-weighted average of the velocities obtained from Gaussian fits to the HCO{sup +}, HNC, and N{sub 2}H{sup +} (1–0) transitions. The near/far kinematic distance ambiguity was addressed by searching for the presence or absence of absorption or self-absorption features in 21 cm atomic hydrogen spectra from the Southern Galactic Plane Survey. Our algorithm provides anmore » estimation of the reliability of the ambiguity resolution. The Galactic distribution of the clumps indicates positions where the clumps are bunched together, and these locations probably trace the locations of spiral arms. Several clumps fall at the predicted location of the far side of the Scutum–Centaurus arm. Moreover, a number of clumps with positive radial velocities are unambiguously located on the far side of the Milky Way at galactocentric radii beyond the solar circle. The measurement of these kinematic distances, in combination with continuum or molecular-line data, now enables the determination of fundamental parameters such as mass, size, and luminosity for each clump.« less

Molecular structure and interactions in the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide.

PubMed

Dhumal, Nilesh R; Noack, Kristina; Kiefer, Johannes; Kim, Hyung J

2014-04-03

Electronic structure theory (density functional and Møller-Plesset perturbation theory) and vibrational spectroscopy (FT-IR and Raman) are employed to study molecular interactions in the room-temperature ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide. Different conformers of a cation-anion pair based on their molecular interactions are simulated in the gas phase and in a dielectric continuum solvent environment. Although the ordering of conformers in energy varies with theoretical methods, their predictions for three lowest energy conformers in the gas phase are similar. Strong C-H---N interactions between the acidic hydrogen atom of the cation imidazole ring and the nitrogen atom of the anion are predicted for either the lowest or second lowest energy conformer. In a continuum solvent, different theoretical methods yield the same ion-pair conformation for the lowest energy state. In both phases, the density functional method predicts that the anion is in a trans conformation in the lowest energy ion pair state. The theoretical results are compared with experimental observations from Raman scattering and IR absorption spectroscopies and manifestations of the molecular interactions in the vibrational spectra are discussed. The directions of the frequency shifts of the characteristic vibrations relative to the free anion and cation are explained by calculating the difference electron density coupled with electron density topography.

Triggered star formation in a molecular shell created by a SNR?

NASA Astrophysics Data System (ADS)

Cichowolski, S.; Pineault, S.; Gamen, R.; Arnal, E. M.; Suad, L. A.; Ortega, M. E.

2014-02-01

We present a study of a new molecular shell, G 126.1-0.8-14, using available multiwavelength Galactic plane surveys and optical Gemini observations. A well-defined shell-like structure is observed in the CO(1-0) line emission at (l,b) = (126.1°, -0.7°), in the velocity range -10.5 to -15.5 km s-1. The H I emission shows a region of low emissivity inside G 126.1-0.8-14, while radio continuum observations reveal faint non-thermal emission possibly related to this shell. Optical spectra obtained with Gemini South show the existence of B-type stars likely to be associated with G 126.1-0.8-14. An estimate of the stellar wind energy injected by these stars shows that they alone cannot be able to create such a structure. On the other hand, one supernova explosion would provide enough energy to generate the shell. Using the MSX, IRAS and WISE point source catalogues we have found about 30 young stellar object candidates, whose birth could have been triggered by the expansion of G 126.1-0.8-14. In this context, Sh2-187 could be a consequence of the action on its surroundings of the most massive (and thus most evolve) of the stars formed by the expanding molecular shell.

Spectroscopic monitoring of active Galactic nuclei from CTIO. 1: NGC 3227

NASA Technical Reports Server (NTRS)

Winge, Claudia; Peterson, Bradley M.; Horne, Keith; Pogge, Richard W.; Pastoriza, Miriani G.; Storchi-Bergmann, Thaisa

1995-01-01

The results of a five-month monitoring campaign on the Seyfert 1.5 galaxy NGC 3227 are presented. Variability was detected in the continuum and in the broad emission lines. Cross correlations of the 4200 A continuum light curve with the H beta and He II wavelength 4686 emission-line light curves indicate delays of 18 +/- 5 and 16 +/- 2 days, respectively, between the continuum variations and the response of the lines. We apply a maximum entropy method to solve for the transfer function that relates the H beta and He II wavelength 4686 lines and 4200 A continuum variability and the result of this analysis suggests that there is a deficit of emission-line response due to gas along the line of sight to the continuum source for both lines. Using a composite off-nuclear spectrum, we synthesize the bulge stellar population, which is found to be mainly old (77% with age greater than 10 Gyr) with a metallicity twice the solar value. The synthesis also yields an internal color excess E(B - V) approximately equal 0.04. The mean contribution of the stellar population to the inner 5 sec x 10 sec spectra during the campaign was approximately equal 40%.

A distance-limited sample of massive star-forming cores from the RMS

NASA Astrophysics Data System (ADS)

Maud, L. T.; Lumsden, S. L.; Moore, T. J. T.; Mottram, J. C.; Urquhart, J. S.; Cicchini, A.

2015-09-01

We analyse C18O (J = 3-2) data from a sample of 99 infrared (IR)-bright massive young stellar objects (MYSOs) and compact H II regions that were identified as potential molecular-outflow sources in the Red MSX Source survey. We extract a distance-limited (D < 6 kpc) sample shown to be representative of star formation covering the transition between the source types. At the spatial resolution probed, Larson-like relationships are found for these cores, though the alternative explanation, that Larson's relations arise where surface-density-limited samples are considered, is also consistent with our data. There are no significant differences found between source properties for the MYSOs and H II regions, suggesting that the core properties are established prior to the formation of massive stars, which subsequently have little impact at the later evolutionary stages investigated. There is a strong correlation between dust-continuum and C18O-gas masses, supporting the interpretation that both trace the same material in these IR-bright sources. A clear linear relationship is seen between the independently established core masses and luminosities. The position of MYSOs and compact H II regions in the mass-luminosity plane is consistent with the luminosity expected from the most massive protostar in the cluster when using an ˜40 per cent star formation efficiency and indicates that they are at a similar evolutionary stage, near the end of the accretion phase.

On the Nature of Off-limb Flare Continuum Sources Detected by SDO /HMI

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heinzel, P.; Kašparová, J.; Kleint, L.

The Helioseismic and Magnetic Imager on board the Solar Dynamics Observatory has provided unique observations of off-limb flare emission. White-light continuum enhancements were detected in the “continuum” channel of the Fe 6173 Å line during the impulsive phase of the observed flares. In this paper we aim to determine which radiation mechanism is responsible for such enhancement being seen above the limb, at chromospheric heights around or below 1000 km. Using a simple analytical approach, we compare two candidate mechanisms, the hydrogen recombination continuum (Paschen) and the Thomson continuum due to scattering of disk radiation on flare electrons. Both mechanismsmore » depend on the electron density, which is typically enhanced during the impulsive phase of a flare as the result of collisional ionization (both thermal and also non-thermal due to electron beams). We conclude that for electron densities higher than 10{sup 12} cm{sup −3}, the Paschen recombination continuum significantly dominates the Thomson scattering continuum and there is some contribution from the hydrogen free–free emission. This is further supported by detailed radiation-hydrodynamical (RHD) simulations of the flare chromosphere heated by the electron beams. We use the RHD code FLARIX to compute the temporal evolution of the flare-heating in a semi-circular loop. The synthesized continuum structure above the limb resembles the off-limb flare structures detected by HMI, namely their height above the limb, as well as the radiation intensity. These results are consistent with recent findings related to hydrogen Balmer continuum enhancements, which were clearly detected in disk flares by the IRIS near-ultraviolet spectrometer.« less

Ammonia as a Temperature Tracer in the Ultraluminous Galaxy Merger Arp 220

NASA Astrophysics Data System (ADS)

Ott, Jürgen; Henkel, Christian; Braatz, James A.; Weiß, Axel

2011-12-01

We present Australia Telescope Compact Array (ATCA) and Robert C. Byrd Green Bank Telescope (GBT) observations of ammonia (NH3) and the 1.2 cm radio continuum toward the ultraluminous infrared galaxy merger Arp 220. We detect the NH3(1,1), (2,2), (3,3), (4,4), (5,5), and (6,6) inversion lines in absorption against the unresolved, (62 ± 9) mJy continuum source at 1.2 cm. The peak apparent optical depths of the ammonia lines range from ~0.05 to 0.18. The absorption lines are well described by single-component Gaussians with central velocities in between the velocities of the eastern and western cores of Arp 220. Therefore, the ammonia likely traces gas that encompasses both cores. The absorption depth of the NH3(1,1) line is significantly shallower than expected based on the depths of the other transitions. The shallow (1,1) profile may be caused by contamination from emission by a hypothetical, cold (lsim 20 K) gas layer with an estimated column density of <~ 2 × 1014 cm-2. This layer would have to be located behind or away from the radio continuum sources to produce the contaminating emission. The widths of the ammonia absorption lines are ~120-430 km s-1, in agreement with those of other molecular tracers. We cannot confirm the extremely large line widths of up to ~1800 km s-1 previously reported for this galaxy. Using all of the ATCA detections except for the shallow (1,1) line, we determine a rotational temperature of (124 ± 19) K, corresponding to a kinetic temperature of T kin = (186 ± 55) K. Ammonia column densities depend on the excitation temperature. For excitation temperatures of 10 K and 50 K, we estimate N(NH3) = (1.7 ± 0.1) × 1016 cm-2 and (8.4 ± 0.5) × 1016 cm-2, respectively. The relation scales linearly for possible higher excitation temperatures. Our observations are consistent with an ortho-to-para-ammonia ratio of unity, implying that the ammonia formation temperature exceeds ~30 K. In the context of a model with a molecular ring that connects the two nuclei in Arp 220, we estimate the H2 gas density to be ~f -0.5 V × (1-4) × 103, where f V is the volume filling factor of the molecular gas. In addition to ammonia, our ATCA data show an absorption feature adjacent in frequency to the NH3(3,3) line. The line does not appear in the GBT spectrum. If we interpret the line to be from the OH 2Π3/2 J = 9/2 F = 4-4 transition, it would have a line width, systemic velocity, and apparent optical depth similar to what we detect in the ammonia lines. Comparing the new line to the previously detected 6 GHz OH 2Π3/2 J = 5/2 F = 2-2 transition, we determine a rotational OH temperature of ~245 K, about two times the rotational temperature of ammonia. If this association with OH is correct, it marks the first detection of the highly excited (~511 K above ground state) 2Π3/2 J = 9/2 F = 4-4 OH line in an extragalactic object.

Photometric redshifts for the next generation of deep radio continuum surveys - II. Gaussian processes and hybrid estimates

NASA Astrophysics Data System (ADS)

Duncan, Kenneth J.; Jarvis, Matt J.; Brown, Michael J. I.; Röttgering, Huub J. A.

2018-07-01

Building on the first paper in this series (Duncan et al. 2018), we present a study investigating the performance of Gaussian process photometric redshift (photo-z) estimates for galaxies and active galactic nuclei (AGNs) detected in deep radio continuum surveys. A Gaussian process redshift code is used to produce photo-z estimates targeting specific subsets of both the AGN population - infrared (IR), X-ray, and optically selected AGNs - and the general galaxy population. The new estimates for the AGN population are found to perform significantly better at z > 1 than the template-based photo-z estimates presented in our previous study. Our new photo-z estimates are then combined with template estimates through hierarchical Bayesian combination to produce a hybrid consensus estimate that outperforms both of the individual methods across all source types. Photo-z estimates for radio sources that are X-ray sources or optical/IR AGNs are significantly improved in comparison to previous template-only estimates - with outlier fractions and robust scatter reduced by up to a factor of ˜4. The ability of our method to combine the strengths of the two input photo-z techniques and the large improvements we observe illustrate its potential for enabling future exploitation of deep radio continuum surveys for both the study of galaxy and black hole coevolution and for cosmological studies.

Cosmological constraints with clustering-based redshifts

NASA Astrophysics Data System (ADS)

Kovetz, Ely D.; Raccanelli, Alvise; Rahman, Mubdi

2017-07-01

We demonstrate that observations lacking reliable redshift information, such as photometric and radio continuum surveys, can produce robust measurements of cosmological parameters when empowered by clustering-based redshift estimation. This method infers the redshift distribution based on the spatial clustering of sources, using cross-correlation with a reference data set with known redshifts. Applying this method to the existing Sloan Digital Sky Survey (SDSS) photometric galaxies, and projecting to future radio continuum surveys, we show that sources can be efficiently divided into several redshift bins, increasing their ability to constrain cosmological parameters. We forecast constraints on the dark-energy equation of state and on local non-Gaussianity parameters. We explore several pertinent issues, including the trade-off between including more sources and minimizing the overlap between bins, the shot-noise limitations on binning and the predicted performance of the method at high redshifts, and most importantly pay special attention to possible degeneracies with the galaxy bias. Remarkably, we find that once this technique is implemented, constraints on dynamical dark energy from the SDSS imaging catalogue can be competitive with, or better than, those from the spectroscopic BOSS survey and even future planned experiments. Further, constraints on primordial non-Gaussianity from future large-sky radio-continuum surveys can outperform those from the Planck cosmic microwave background experiment and rival those from future spectroscopic galaxy surveys. The application of this method thus holds tremendous promise for cosmology.

Continuum radiation from active galactic nuclei: A statistical study

NASA Technical Reports Server (NTRS)

Isobe, T.; Feigelson, E. D.; Singh, K. P.; Kembhavi, A.

1986-01-01

The physics of the continuum spectrum of active galactic nuclei (AGNs) was examined using a large data set and rigorous statistical methods. A data base was constructed for 469 objects which include radio selected quasars, optically selected quasars, X-ray selected AGNs, BL Lac objects, and optically unidentified compact radio sources. Each object has measurements of its radio, optical, X-ray core continuum luminosity, though many of them are upper limits. Since many radio sources have extended components, the core component were carefully selected out from the total radio luminosity. With survival analysis statistical methods, which can treat upper limits correctly, these data can yield better statistical results than those previously obtained. A variety of statistical tests are performed, such as the comparison of the luminosity functions in different subsamples, and linear regressions of luminosities in different bands. Interpretation of the results leads to the following tentative conclusions: the main emission mechanism of optically selected quasars and X-ray selected AGNs is thermal, while that of BL Lac objects is synchrotron; radio selected quasars may have two different emission mechanisms in the X-ray band; BL Lac objects appear to be special cases of the radio selected quasars; some compact radio sources show the possibility of synchrotron self-Compton (SSC) in the optical band; and the spectral index between the optical and the X-ray bands depends on the optical luminosity.

Nascent starbursts: a missing link in galaxy evolution

NASA Astrophysics Data System (ADS)

Roussel, Helene; Beck, Rainer; Condon, Jim; Helou, George; Smith, John-David

2005-06-01

We have identified a rare category of galaxies characterized by an extreme deficiency in synchro- tron radiation, relative to dust emission, and very high dust temperatures. We studied in detail the most extreme such object, and concluded in favor of a starburst just breaking out, less than one megayear old, in a galaxy having undergone no major star formation episode in the last 100 Myr. Such systems offer a perfect setting to study the initial conditions and early dynamics of starbursts and understand better the regulation of the infrared-radio continuum correlation in galaxies. For the prototypical nascent starburst, the mid-infrared spectrum is quite peculiar, suggesting tran- sient dust species and high optical depth; tracers of dust and molecular gas are the only indicators of unusual activity, and the active regions are likely very compact and dust-bounded, suppressing ionization. Only Spitzer data can provide the needed physical diagnostics for such regions. A sample of 25 nascent starbursts was drawn from the cross-correlation of the IRAS Faint Source Catalog and the NVSS VLA radio survey, and carefully selected based on our multi-wavelength VLA maps to span a range of infrared to radio ratios and luminosities. This sample allows a first step beyond studying prototypes toward a statistical analysis addressing systematic physical pro- perties, classification and search for starburst development sequences. We propose imaging and spectroscopic observations from 3 to 160 microns to characterize the state of the interstellar medium and the gas and dust excitation origin. Our aim is to learn from these unique systems how a star formation burst may develop in its very earliest phases, how it affects the fueling material and the host galaxy. Acquired observations of the radio continuum, cold molecular gas and tracers of shocks and HII regions will help us interpret the rich Spitzer data set and extract a coherent picture of the interstellar medium in our targets.

Coupling of lipid membrane elasticity and in-plane dynamics

NASA Astrophysics Data System (ADS)

Tsang, Kuan-Yu; Lai, Yei-Chen; Chiang, Yun-Wei; Chen, Yi-Fan

2017-07-01

Biomembranes exhibit liquid and solid features concomitantly with their in-plane fluidity and elasticity tightly regulated by cells. Here, we present experimental evidence supporting the existence of the dynamics-elasticity correlations for lipid membranes and propose a mechanism involving molecular packing densities to explain them. This paper thereby unifies, at the molecular level, the aspects of the continuum mechanics long used to model the two membrane features. This ultimately may elucidate the universal physical principles governing the cellular phenomena involving biomembranes.

Cross-Linked Nanotube Materials with Variable Stiffness Tethers

NASA Technical Reports Server (NTRS)

Frankland, Sarah-Jane V.; Odegard, Gregory M.; Herzog, Matthew N.; Gates, Thomas S.; Fay, Catherine C.

2004-01-01

The constitutive properties of a cross-linked single-walled carbon nanotube material are predicted with a multi-scale model. The material is modeled as a transversely isotropic solid using concepts from equivalent-continuum modeling. The elastic constants are determined using molecular dynamics simulation. Some parameters of the molecular force field are determined specifically for the cross-linker from ab initio calculations. A demonstration of how the cross-linked nanotubes may affect the properties of a nanotube/polyimide composite is included using a micromechanical analysis.

Blunt Body Aerodynamics for Hypersonic Low Density Flows

NASA Technical Reports Server (NTRS)

Moss, James N.; Glass, Christopher E.; Greene, Francis A.

2006-01-01

Numerical simulations are performed for the Apollo capsule from the hypersonic rarefied to the continuum regimes. The focus is on flow conditions similar to those experienced by the Apollo 6 Command Module during the high altitude portion of its reentry. The present focus is to highlight some of the current activities that serve as a precursor for computational tool assessments that will be used to support the development of aerodynamic data bases for future capsule flight environments, particularly those for the Crew Exploration Vehicle (CEV). Results for aerodynamic forces and moments are presented that demonstrate their sensitivity to rarefaction; that is, free molecular to continuum conditions. Also, aerodynamic data are presented that shows their sensitivity to a range of reentry velocities, encompassing conditions that include reentry from low Earth orbit, lunar return, and Mars return velocities (7.7 to 15 km/s). The rarefied results obtained with direct simulation Monte Carlo (DSMC) codes are anchored in the continuum regime with data from Navier-Stokes simulations.

Influence of spatial variation of phenomenological parameters on the modeling of boundary conditions for flows with dynamic wetting

NASA Astrophysics Data System (ADS)

Hizumi, Yuka; Omori, Takeshi; Yamaguchi, Yasutaka; Kajisima, Takeo

2014-11-01

For reliable prediction of multiphase flows in micro- and nano-scales, continuum models are expected to account for small scale physics near the contact line (CL) region. Some existing works (for example the series of papers by the group of Qian and Ren) have been successful in deriving continuum models and corresponding boundary conditions which reproduce well the molecular dynamics (MD) simulation results. Their studies, however, did not fully address the issue of adsorption layer especially in the CL region, and it is still not clear if general conclusion can be deduced from their results. In the present study we investigate in detail the local viscosity and the corresponding stress tensor formulation in the solid-liquid interface and in the CL region of immiscible two-phase Couette flows by means of MD simulation. The application limit of the generalized Navier boundary condition and the continuum model with uniform viscosity is addressed by systematic coarse-graining of sampling bins.

Constitutive Modeling of Nanotube-Reinforced Polymer Composites

NASA Technical Reports Server (NTRS)

Odegard, G. M.; Gates, T. S.; Wise, K. E.; Park, C.; Siochi, E. J.; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

In this study, a technique is presented for developing constitutive models for polymer composite systems reinforced with single-walled carbon nanotubes (SWNT). Because the polymer molecules are on the same size scale as the nanotubes, the interaction at the polymer/nanotube interface is highly dependent on the local molecular structure and bonding. At these small length scales, the lattice structures of the nanotube and polymer chains cannot be considered continuous, and the bulk mechanical properties can no longer be determined through traditional micromechanical approaches that are formulated by using continuum mechanics. It is proposed herein that the nanotube, the local polymer near the nanotube, and the nanotube/polymer interface can be modeled as an effective continuum fiber using an equivalent-continuum modeling method. The effective fiber serves as a means for incorporating micromechanical analyses for the prediction of bulk mechanical properties of SWNT/polymer composites with various nanotube lengths, concentrations, and orientations. As an example, the proposed approach is used for the constitutive modeling of two SWNT/polyimide composite systems.

An EQT-cDFT approach to determine thermodynamic properties of confined fluids.

PubMed

Mashayak, S Y; Motevaselian, M H; Aluru, N R

2015-06-28

We present a continuum-based approach to predict the structure and thermodynamic properties of confined fluids at multiple length-scales, ranging from a few angstroms to macro-meters. The continuum approach is based on the empirical potential-based quasi-continuum theory (EQT) and classical density functional theory (cDFT). EQT is a simple and fast approach to predict inhomogeneous density and potential profiles of confined fluids. We use EQT potentials to construct a grand potential functional for cDFT. The EQT-cDFT-based grand potential can be used to predict various thermodynamic properties of confined fluids. In this work, we demonstrate the EQT-cDFT approach by simulating Lennard-Jones fluids, namely, methane and argon, confined inside slit-like channels of graphene. We show that the EQT-cDFT can accurately predict the structure and thermodynamic properties, such as density profiles, adsorption, local pressure tensor, surface tension, and solvation force, of confined fluids as compared to the molecular dynamics simulation results.

Model of fracture of metal melts and the strength of melts under dynamic conditions

NASA Astrophysics Data System (ADS)

Mayer, P. N.; Mayer, A. E.

2015-07-01

The development of a continuum model of deformation and fracture of melts is needed for the description of the behavior of metals in extreme states, in particular, under high-current electron and ultrashort laser irradiation. The model proposed includes the equations of mechanics of a two-phase continuum and the equations of the kinetics of phase transitions. The change (exchange) of the volumes of dispersed and carrier phases and of the number of dispersed particles is described, and the energy and mass exchange between the phases due to phase transitions is taken into account. Molecular dynamic (MD) calculations are carried out with the use of the LAMMPS program. The continuum model is verified by MD, computational, and experimental data. The strength of aluminum, copper, and nickel is determined at various temperatures and strain rates. It is shown that an increase in the strain rate leads to an increase in the strength of a liquid metal, while an increase in temperature leads to a decrease in its strength.

Genes for Reading and Spelling

ERIC Educational Resources Information Center

Bates, Timothy C.

2006-01-01

This article reviews research on the behavioral and molecular genetics of reading and, where available, spelling. Recent research is summarized, suggesting that reading and spelling appear to share a common genetic basis, and that dyslexia lies on a genetic continuum with normal variance in reading skill. Research also suggests that while many of…

Space Telescope and Optical Reverberation Mapping Project. III. Optical Continuum Emission and Broadband Time Delays in NGC 5548

NASA Technical Reports Server (NTRS)

Fausnaugh, M. M.; Denney, K. D.; Barth, A.J.; Bentz, M.C.; Bottorff, M.C.; Carini, M.T.; Croxall, K. V.; Rosa, G. De; Goad, M.R.; Gehrels, Cornelis;

Steps toward determination of the size and structure of the broad-line region in active galactic nuclei. 6: Variability of NGC 3783 from ground-based data

NASA Technical Reports Server (NTRS)

Stirpe, G. M.; Winge, C.; Altieri, B.; Alloin, D.; Aguero, E. L.; Anupama, G. C.; Ashley, R.; Bertram, R.; Calderon, J. H.; Catchpole, R. M.

1994-01-01

The Seyfert 1 galaxy NGC 3783 was intensely monitored in several bands between 1991 December and 1992 August. This paper presents the results from the ground-based observations in the optical and near-IR bands, which complement the data set formed by the International Ultraviolet Explorer (IUE) spectra, discussed elsewhere. Spectroscopic and photometric data from several observatories were combined in order to obtain well-sampled light curves of the continuum and of H(beta). During the campaign the source underwent significant variability. The light curves of the optical continuum and of H(beta) display strong similarities to those obtained with the IUE. The near-IR flux did not vary significantly except for a slight increase at the end of the campaign. The cross-correlation analysis shows that the variations of the optical continuum have a lag of 1 day or less with respect to those of the UV continuum, with an uncertainty of is less than or equal to 4 days. The integrated flux of H(beta) varies with a delay of about 8 days. These results confirm that (1) the continuum variations occur simultaneously or with a very small lag across the entire UV-optical range, as in the Seyfert galaxy NGC 5548; and (2) the emission lines of NGC 3783 respond to ionizing continuum variations with less delay than those of NGC 5548. As observed in NGC 5548, the lag of H(beta) with respect to the continuum is greater than those of the high-ionization lines.

Observations of CO isotopic emission and the far-infrared continuum of Centaurus A

NASA Technical Reports Server (NTRS)

Eckart, A.; Cameron, M.; Rothermel, H.; Wild, W.; Zinnecker, H.; Olberg, M.; Rydbeck, G.; Wiklind, T.

1990-01-01

Researchers present maps of the CO-12(1=0) line and the 100 micron and 50 micron far-infrared emission of Centaurus A, as well as measurements of the CO-12(2-1), CO-13(1-0), and the C-18O(1-0) lines at selected positions. The observations were taken with the Swedish-ESO Submillimeter Telescope (SEST) and the CPC instrument on board the Infrared Astronomy Satellite (IRAS). The millimeter data show that the bulk molecular material is closely associated with the dust lane and contained in a disk of about 180 seconds diameter and a total molecular mass of about 2 x 10 to the 8th power solar mass. The total molecular mass of the disk and bulge is of the order of 3 x 10 to the 8th power solar mass. The molecular gas in the nucleus is warm with a kinetic temperature of the order of 15 K and a number density of 10 to the 3rd power to 3 x 10 to the 4th power cm(-3). Absorption features in the CO-12 and CO-13 lines against the nuclear continuum emission indicate that the properties of giant molecular clouds are comparable to those of the Galaxy. The far-infrared data show that to a good approximation the dust temperature is constant across the dust lane at a value of about 42 K. The ratio between the far-infrared luminosity and the total molecular mass is 18 solar luminosity/solar mass and close to the mean value obtained for isolated galaxies. A comparison of the CO-12(1-0) and the far-infrared data indicates that a considerable amount of the far-infrared emission is not intimately associated with massive star formation.

The Molecular Gas Environment in the 20 km s{sup −1} Cloud in the Central Molecular Zone

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Xing; Gu, Qiusheng; Zhang, Qizhou

We recently reported a population of protostellar candidates in the 20 km s{sup −1} cloud in the Central Molecular Zone of the Milky Way, traced by H{sub 2}O masers in gravitationally bound dense cores. In this paper, we report molecular line studies with high angular resolution (∼3″) of the environment of star formation in this cloud. Maps of various molecular line transitions as well as the continuum at 1.3 mm are obtained using the Submillimeter Array. Five NH{sub 3} inversion lines and the 1.3 cm continuum are observed with the Karl G. Jansky Very Large Array. The interferometric observations aremore » complemented with single-dish data. We find that the CH{sub 3}OH, SO, and HNCO lines, which are usually shock tracers, are better correlated spatially with the compact dust emission from dense cores among the detected lines. These lines also show enhancement in intensities with respect to SiO intensities toward the compact dust emission, suggesting the presence of slow shocks or hot cores in these regions. We find gas temperatures of ≳100 K at 0.1 pc scales based on RADEX modeling of the H{sub 2}CO and NH{sub 3} lines. Although no strong correlations between temperatures and linewidths/H{sub 2}O maser luminosities are found, in high-angular-resolution maps we note several candidate shock-heated regions offset from any dense cores, as well as signatures of localized heating by protostars in several dense cores. Our findings suggest that at 0.1 pc scales in this cloud star formation and strong turbulence may together affect the chemistry and temperature of the molecular gas.« less

Multiwavelength study of the low-luminosity outbursting young star HBC 722

NASA Astrophysics Data System (ADS)

Kóspál, Á.; Ábrahám, P.; Acosta-Pulido, J. A.; Dunham, M. M.; García-Álvarez, D.; Hogerheijde, M. R.; Kun, M.; Moór, A.; Farkas, A.; Hajdu, G.; Hodosán, G.; Kovács, T.; Kriskovics, L.; Marton, G.; Molnár, L.; Pál, A.; Sárneczky, K.; Sódor, Á.; Szakáts, R.; Szalai, T.; Szegedi-Elek, E.; Szing, A.; Tóth, I.; Vida, K.; Vinkó, J.

2016-11-01

Context. HBC 722 (V2493 Cyg) is a young eruptive star in outburst since 2010. Spectroscopic evidence suggests that the source is an FU Orionis-type object, with an atypically low outburst luminosity. Aims: Because it was well characterized in the pre-outburst phase, HBC 722 is one of the few FUors from which we can learn about the physical changes and processes associated with the eruption, including the role of the circumstellar environment. Methods: We monitored the source in the BVRIJHKS bands from the ground and at 3.6 and 4.5 μm from space with the Spitzer Space Telescope. We analyzed the light curves and studied the evolving spectral energy distribution by fitting a series of steady accretion disk models at many epochs covering the outburst. We also analyzed the spectral properties of the source based on our new optical and infrared spectra, comparing our line inventory with those published in the literature for other epochs. We also mapped HBC 722 and its surroundings at millimeter wavelengths. Results: From the light-curve analysis we conclude that the first peak of the outburst in 2010 September was mainly due to an abrupt increase in the accretion rate in the innermost part of the system. This was followed after a few months by a long-term process, when the brightening of the source was mainly due to a gradual increase in the accretion rate and the emitting area. Our new observations show that the source is currently in a constant plateau phase. We found that the optical spectrum was similar in the first peak and following periods, but around the peak the continuum was bluer and the Hα profile changed significantly between 2012 and 2013. The source was not detected in the millimeter continuum, but we discovered a flattened molecular gas structure with a diameter of 1700 au and mass of 0.3 M⊙ centered on HBC 722. Conclusions: While the first brightness peak might be interpreted as a rapid fall of piled-up material from the inner disk onto the star, the later monotonic flux rise suggests the outward expansion of a hot component according to a previously described theory. Our study of HBC 722 demonstrates that accretion-related outbursts can occur in young stellar objects even with very low-mass disks in the late Class II phase. This work is based on observations made with the Spitzer Space Telescope. Spitzer is operated by the Jet Propulsion Laboratory, California Institute of Technology under a contract with NASA.

Managing Innovation to Maximize Value Along the Discovery-Translation-Application Continuum.

PubMed

Waldman, S A; Terzic, A

2017-01-01

Success in pharmaceutical development led to a record 51 drugs approved in the past year, surpassing every previous year since 1950. Technology innovation enabled identification and exploitation of increasingly precise disease targets ensuring next generation diagnostic and therapeutic products for patient management. The expanding biopharmaceutical portfolio stands, however, in contradistinction to the unsustainable costs that reflect remarkable challenges of clinical development programs. This annual Therapeutic Innovations issue juxtaposes advances in translating molecular breakthroughs into transformative therapies with essential considerations for lowering attrition and improving the cost-effectiveness of the drug-development paradigm. Realizing the discovery-translation-application continuum mandates a congruent approval, adoption, and access triad. © 2016 ASCPT.

Managing Innovation to Maximize Value Along the Discovery-Translation-Application Continuum

PubMed Central

Waldman, SA; Terzic, A

2017-01-01

Success in pharmaceutical development led to a record 51 drug approved in the past year, surpassing every previous year since 1950. Technology innovation enabled identification and exploitation of increasingly precise disease targets ensuring a next generation diagnostic and therapeutic products for patient management. The expanding biopharmaceutical portfolio stands however in contradistinction to the unsustainable costs that reflect remarkable challenges of clinical development programs. This annual Therapeutic Innovations issue juxtaposes advances in translating molecular breakthroughs into transformative therapies with essential considerations for lowering attrition and improving the cost-effectiveness of the drug development paradigm. Realizing the discovery-translation-application continuum mandates a congruent approval, adoption and access triad. PMID:27869291

DSMC Simulations of Apollo Capsule Aerodynamics for Hypersonic Rarefied Conditions

NASA Technical Reports Server (NTRS)

Moss, James N.; Glass, Christopher E.; Greene, Francis A.

2006-01-01

Direct simulation Monte Carlo DSMC simulations are performed for the Apollo capsule in the hypersonic low density transitional flow regime. The focus is on ow conditions similar to that experienced by the Apollo Command Module during the high altitude portion of its reentry Results for aerodynamic forces and moments are presented that demonstrate their sensitivity to rarefaction that is for free molecular to continuum conditions. Also aerodynamic data are presented that shows their sensitivity to a range of reentry velocity encompasing conditions that include reentry from low Earth orbit lunar return and Mars return velocities to km/s. The rarefied results are anchored in the continuum regime with data from Navier Stokes simulations

SCUBA and HIRES Results for Protostellar Cores in the MON OB1 Dark Cloud

NASA Astrophysics Data System (ADS)

Wolf-Chase, G.; Moriarty-Schieven, G.; Fich, M.; Barsony, M.

1999-05-01

We have used HIRES-processing of IRAS data and point-source modelling techniques (Hurt & Barsony 1996; O'Linger 1997; Barsony et al. 1998), together with submillimeter continuum imaging using the Submillimeter Common-User Bolometer Array (SCUBA) on the 15-meter James Clerk Maxwell Telescope (JCMT), to search CS cores in the Mon OB1 dark cloud (Wolf-Chase, Walker, & Lada 1995; Wolf-Chase & Walker 1995) for deeply embedded sources. These observations, as well as follow-up millimeter photometry at the National Radio Astronomy Observatory (NRAO) 12-meter telescope on Kitt Peak, have lead to the identification of two Class 0 protostellar candidates, which were previously unresolved from two brighter IRAS point sources (IRAS 06382+0939 & IRAS 06381+1039) in this cloud. Until now, only one Class 0 object had been confirmed in Mon OB1; the driving source of the highly-collimated outflow NGC 2264 G (Ward-Thompson, Eiroa, & Casali 1995; Margulis et al. 1990; Lada & Fich 1996), which lies well outside the extended CS cores. One of the new Class 0 candidates may be an intermediate-mass source associated with an H_2O maser, and the other object is a low-mass source which may be associated with a near-infrared jet, and possibly with a molecular outflow. We report accurate positions for the new Class 0 candidates, based on the SCUBA images, and present new SEDs for these sources, as well as for the brighter IRAS point sources. A portion of this work was performed while GWC held a President's Fellowship from the University of California. MB and GWC gratefully acknowledge financial support from MB's NSF CAREER Grant, AST97-9753229.

Questioning Questions: Elementary Teachers' Adaptations of Investigation Questions across the Inquiry Continuum

ERIC Educational Resources Information Center

Biggers, Mandy

2018-01-01

Questioning is a central practice in science classrooms. However, not every question translates into a "good" science investigation. Questions that drive science investigations can be provided by many sources including the teacher, the curriculum, or the student. The variations in the source of investigation questions were explored in…

Molecular-dynamics Simulation-based Cohesive Zone Representation of Intergranular Fracture Processes in Aluminum

NASA Technical Reports Server (NTRS)

Yamakov, Vesselin I.; Saether, Erik; Phillips, Dawn R.; Glaessgen, Edward H.

2006-01-01

A traction-displacement relationship that may be embedded into a cohesive zone model for microscale problems of intergranular fracture is extracted from atomistic molecular-dynamics simulations. A molecular-dynamics model for crack propagation under steady-state conditions is developed to analyze intergranular fracture along a flat 99 [1 1 0] symmetric tilt grain boundary in aluminum. Under hydrostatic tensile load, the simulation reveals asymmetric crack propagation in the two opposite directions along the grain boundary. In one direction, the crack propagates in a brittle manner by cleavage with very little or no dislocation emission, and in the other direction, the propagation is ductile through the mechanism of deformation twinning. This behavior is consistent with the Rice criterion for cleavage vs. dislocation blunting transition at the crack tip. The preference for twinning to dislocation slip is in agreement with the predictions of the Tadmor and Hai criterion. A comparison with finite element calculations shows that while the stress field around the brittle crack tip follows the expected elastic solution for the given boundary conditions of the model, the stress field around the twinning crack tip has a strong plastic contribution. Through the definition of a Cohesive-Zone-Volume-Element an atomistic analog to a continuum cohesive zone model element - the results from the molecular-dynamics simulation are recast to obtain an average continuum traction-displacement relationship to represent cohesive zone interaction along a characteristic length of the grain boundary interface for the cases of ductile and brittle decohesion. Keywords: Crack-tip plasticity; Cohesive zone model; Grain boundary decohesion; Intergranular fracture; Molecular-dynamics simulation

The dense gas mass fraction of molecular clouds in the Milky Way

DOE Office of Scientific and Technical Information (OSTI.GOV)

Battisti, Andrew J.; Heyer, Mark H., E-mail: abattist@astro.umass.edu, E-mail: heyer@astro.umass.edu

2014-01-10

The mass fraction of dense gas within giant molecular clouds (GMCs) of the Milky Way is investigated using {sup 13}CO data from the Five College Radio Astronomy Observatory Galactic Plane Surveys and the Bolocam Galactic Plane Survey (BGPS) of 1.1 mm dust continuum emission. A sample of 860 compact dust sources are selected from the BGPS catalog and kinematically linked to 344 clouds of extended (>3') {sup 13}CO J = 1-0 emission. Gas masses are tabulated for the full dust source and subregions within the dust sources with mass surface densities greater than 200 M {sub ☉} pc{sup –2}, whichmore » are assumed to be regions of enhanced volume density. Masses of the parent GMCs are calculated assuming optically thin {sup 13}CO J = 1-0 emission and local thermodynamic equilibrium conditions. The mean fractional mass of dust sources to host GMC mass is 0.11{sub −0.06}{sup +0.12}. The high column density subregions comprise 0.07{sub −0.05}{sup +0.13} of the mass of the cloud. Owing to our assumptions, these values are upper limits to the true mass fractions. The fractional mass of dense gas is independent of GMC mass and gas surface density. The low dense gas mass fraction suggests that the formation of dense structures within GMCs is the primary bottleneck for star formation. The distribution of velocity differences between the dense gas and the low density material along the line of sight is also examined. We find a strong, centrally peaked distribution centered on zero velocity displacement. This distribution of velocity differences is modeled with radially converging flows toward the dense gas position that are randomly oriented with respect to the observed line of sight. These models constrain the infall velocities to be 2-4 km s{sup –1} for various flow configurations.« less

Radio Wavelength Studies of the Galactic Center Source N3, Spectroscopic Instrumentation For Robotic Telescope Systems, and Developing Active Learning Activities for Astronomy Laboratory Courses

NASA Astrophysics Data System (ADS)

Ludovici, Dominic Alesio

2017-08-01

The mysterious radio source N3 appears to be located within the vicinity of the Radio Arc region of the Galactic Center. To investigate the nature of this source, we have conducted radio observations with the VLA and the VLBA. Continuum observations between 2 and 50 GHz reveal that N3 is an extremely compact and bright source with a non-thermal spectrum. Molecular line observations with the VLA reveal a compact molecular cloud adjacent to N3 in projection. The properties of this cloud are consistent with other galactic center clouds. We are able to rule out several hypotheses for the nature of N3, though a micro-blazar origin cannot be ruled out. Robotic Telescope systems are now seeing widespread deployment as both teaching and research instruments. While these systems have traditionally been able to produce high quality images, these systems have lacked the capability to conduct spectroscopic observations. To enable spectroscopic observations on the Iowa Robotic Observatory, we have developed a low cost (˜ 500), low resolution (R ˜ 300) spectrometer which mounts inside a modified filter wheel and a moderate cost (˜ 5000), medium resolution (R ˜ 8000) fiber-fed spectrometer. Software has been developed to operate both instruments robotically and calibration pipelines are being developed to automate calibration of the data. The University of Iowa offers several introductory astronomy laboratory courses taken by many hundreds of students each semester. To improve student learning in these laboratory courses, we have worked to integrate active learning into laboratory activities. We present the pedagogical approaches used to develop and update the laboratory activities and present an inventory of the current laboratory exercises. Using the inventory, we make observations of the strengths and weaknesses of the current exercises and provide suggestions for future refinement of the astronomy laboratory curriculum.

A MULTIWAVELENGTH STUDY OF STAR FORMATION IN THE VICINITY OF GALACTIC H II REGION Sh 2-100

DOE Office of Scientific and Technical Information (OSTI.GOV)

Samal, M. R.; Pandey, A. K.; Sagar, R.

We present multiwavelength investigation of morphology, physical-environment, stellar contents, and star formation activity in the vicinity of star-forming region Sh 2-100. It is found that the Sh 2-100 region contains seven H II regions of ultracompact and compact nature. The present estimation of distance for three H II regions, along with the kinematic distance for others, suggests that all of them belong to the same molecular cloud complex. Using near-infrared photometry, we identified the most probable ionizing sources of six H II regions. Their approximate photometric spectral type estimates suggest that they are massive early-B to mid-O zero-age-main-sequence stars andmore » agree well with radio continuum observations at 1280 MHz, for sources whose emissions are optically thin at this frequency. The morphology of the complex shows a non-uniform distribution of warm and hot dust, well mixed with the ionized gas, which correlates well with the variation of average visual extinction ({approx}4.2-97 mag) across the region. We estimated the physical parameters of ionized gas with the help of radio continuum observations. We detected an optically visible compact nebula located to the south of the 850 {mu}m emission associated with one of the H II regions and the diagnostic of the optical emission line ratios gives electron density and electron temperature of {approx}0.67 x 10{sup 3} cm{sup -3} and {approx}10{sup 4} K, respectively. The physical parameters suggest that all the H II regions are in different stages of evolution, which correlate well with the probable ages in the range {approx}0.01-2 Myr of the ionizing sources. The spatial distribution of infrared excess stars, selected from near-infrared and Infrared Array Camera color-color diagrams, correlates well with the association of gas and dust. The positions of infrared excess stars, ultracompact and compact H II regions at the periphery of an H I shell, possibly created by a WR star, indicate that star formation in Sh 2-100 region might have been induced by an expanding H I shell.« less

Extended asymmetric hot region formation due to shockwave interactions following void collapse in shocked high explosive

DOE PAGES

Shan, Tzu -Ray; Wixom, Ryan R.; Thompson, Aidan P.

2016-08-01

In both continuum hydrodynamics simulations and also multimillion atom reactive molecular dynamics simulations of shockwave propagation in single crystal pentaerythritol tetranitrate (PETN) containing a cylindrical void, we observed the formation of an initial radially symmetric hot spot. By extending the simulation time to the nanosecond scale, however, we observed the transformation of the small symmetric hot spot into a longitudinally asymmetric hot region extending over a much larger volume. Performing reactive molecular dynamics shock simulations using the reactive force field (ReaxFF) as implemented in the LAMMPS molecular dynamics package, we showed that the longitudinally asymmetric hot region was formed bymore » coalescence of the primary radially symmetric hot spot with a secondary triangular hot zone. We showed that the triangular hot zone coincided with a double-shocked region where the primary planar shockwave was overtaken by a secondary cylindrical shockwave. The secondary cylindrical shockwave originated in void collapse after the primary planar shockwave had passed over the void. A similar phenomenon was observed in continuum hydrodynamics shock simulations using the CTH hydrodynamics package. Furthermore, the formation and growth of extended asymmetric hot regions on nanosecond timescales has important implications for shock initiation thresholds in energetic materials.« less

Extended asymmetric hot region formation due to shockwave interactions following void collapse in shocked high explosive

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shan, Tzu -Ray; Wixom, Ryan R.; Thompson, Aidan P.

In both continuum hydrodynamics simulations and also multimillion atom reactive molecular dynamics simulations of shockwave propagation in single crystal pentaerythritol tetranitrate (PETN) containing a cylindrical void, we observed the formation of an initial radially symmetric hot spot. By extending the simulation time to the nanosecond scale, however, we observed the transformation of the small symmetric hot spot into a longitudinally asymmetric hot region extending over a much larger volume. Performing reactive molecular dynamics shock simulations using the reactive force field (ReaxFF) as implemented in the LAMMPS molecular dynamics package, we showed that the longitudinally asymmetric hot region was formed bymore » coalescence of the primary radially symmetric hot spot with a secondary triangular hot zone. We showed that the triangular hot zone coincided with a double-shocked region where the primary planar shockwave was overtaken by a secondary cylindrical shockwave. The secondary cylindrical shockwave originated in void collapse after the primary planar shockwave had passed over the void. A similar phenomenon was observed in continuum hydrodynamics shock simulations using the CTH hydrodynamics package. Furthermore, the formation and growth of extended asymmetric hot regions on nanosecond timescales has important implications for shock initiation thresholds in energetic materials.« less

Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics

PubMed Central

Petsev, Nikolai D.; Leal, L. Gary; Shell, M. Scott

2015-01-01

We present a new multiscale simulation methodology for coupling a region with atomistic detail simulated via molecular dynamics (MD) to a numerical solution of the fluctuating Navier-Stokes equations obtained from smoothed dissipative particle dynamics (SDPD). In this approach, chemical potential gradients emerge due to differences in resolution within the total system and are reduced by introducing a pairwise thermodynamic force inside the buffer region between the two domains where particles change from MD to SDPD types. When combined with a multi-resolution SDPD approach, such as the one proposed by Kulkarni et al. [J. Chem. Phys. 138, 234105 (2013)], this method makes it possible to systematically couple atomistic models to arbitrarily coarse continuum domains modeled as SDPD fluids with varying resolution. We test this technique by showing that it correctly reproduces thermodynamic properties across the entire simulation domain for a simple Lennard-Jones fluid. Furthermore, we demonstrate that this approach is also suitable for non-equilibrium problems by applying it to simulations of the start up of shear flow. The robustness of the method is illustrated with two different flow scenarios in which shear forces act in directions parallel and perpendicular to the interface separating the continuum and atomistic domains. In both cases, we obtain the correct transient velocity profile. We also perform a triple-scale shear flow simulation where we include two SDPD regions with different resolutions in addition to a MD domain, illustrating the feasibility of a three-scale coupling. PMID:25637963

A Statistical Approach for the Concurrent Coupling of Molecular Dynamics and Finite Element Methods

NASA Technical Reports Server (NTRS)

Saether, E.; Yamakov, V.; Glaessgen, E.

2007-01-01

Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, increasing the size of the MD domain quickly presents intractable computational demands. A robust approach to surmount this computational limitation has been to unite continuum modeling procedures such as the finite element method (FEM) with MD analyses thereby reducing the region of atomic scale refinement. The challenging problem is to seamlessly connect the two inherently different simulation techniques at their interface. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the typical boundary value problem used to define a coupled domain. The method uses statistical averaging of the atomistic MD domain to provide displacement interface boundary conditions to the surrounding continuum FEM region, which, in return, generates interface reaction forces applied as piecewise constant traction boundary conditions to the MD domain. The two systems are computationally disconnected and communicate only through a continuous update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM) as opposed to a direct coupling method where interface atoms and FEM nodes are individually related. The methodology is inherently applicable to three-dimensional domains, avoids discretization of the continuum model down to atomic scales, and permits arbitrary temperatures to be applied.

Effective particle size from molecular dynamics simulations in fluids

NASA Astrophysics Data System (ADS)

Ju, Jianwei; Welch, Paul M.; Rasmussen, Kim Ø.; Redondo, Antonio; Vorobieff, Peter; Kober, Edward M.

2018-04-01

We report molecular dynamics simulations designed to investigate the effective size of colloidal particles suspended in a fluid in the vicinity of a rigid wall where all interactions are defined by smooth atomic potential functions. These simulations are used to assess how the behavior of this system at the atomistic length scale compares to continuum mechanics models. In order to determine the effective size of the particles, we calculate the solvent forces on spherical particles of different radii as a function of different positions near and overlapping with the atomistically defined wall and compare them to continuum models. This procedure also then determines the effective position of the wall. Our analysis is based solely on forces that the particles sense, ensuring self-consistency of the method. The simulations were carried out using both Weeks-Chandler-Andersen and modified Lennard-Jones (LJ) potentials to identify the different contributions of simple repulsion and van der Waals attractive forces. Upon correction for behavior arising the discreteness of the atomic system, the underlying continuum physics analysis appeared to be correct down to much less than the particle radius. For both particle types, the effective radius was found to be ˜ 0.75σ , where σ defines the length scale of the force interaction (the LJ diameter). The effective "hydrodynamic" radii determined by this means are distinct from commonly assumed values of 0.5σ and 1.0σ , but agree with a value developed from the atomistic analysis of the viscosity of such systems.

Effective particle size from molecular dynamics simulations in fluids

NASA Astrophysics Data System (ADS)

Ju, Jianwei; Welch, Paul M.; Rasmussen, Kim Ø.; Redondo, Antonio; Vorobieff, Peter; Kober, Edward M.

2017-12-01

We report molecular dynamics simulations designed to investigate the effective size of colloidal particles suspended in a fluid in the vicinity of a rigid wall where all interactions are defined by smooth atomic potential functions. These simulations are used to assess how the behavior of this system at the atomistic length scale compares to continuum mechanics models. In order to determine the effective size of the particles, we calculate the solvent forces on spherical particles of different radii as a function of different positions near and overlapping with the atomistically defined wall and compare them to continuum models. This procedure also then determines the effective position of the wall. Our analysis is based solely on forces that the particles sense, ensuring self-consistency of the method. The simulations were carried out using both Weeks-Chandler-Andersen and modified Lennard-Jones (LJ) potentials to identify the different contributions of simple repulsion and van der Waals attractive forces. Upon correction for behavior arising the discreteness of the atomic system, the underlying continuum physics analysis appeared to be correct down to much less than the particle radius. For both particle types, the effective radius was found to be ˜ 0.75σ , where σ defines the length scale of the force interaction (the LJ diameter). The effective "hydrodynamic" radii determined by this means are distinct from commonly assumed values of 0.5σ and 1.0σ , but agree with a value developed from the atomistic analysis of the viscosity of such systems.

Boundary conditions for the paleoenvironment: Chemical and physical processes in the pre-solar nebula

NASA Technical Reports Server (NTRS)

Irvine, William M.; Schloerb, F. Peter

1987-01-01

Detailed study of the first interstellar hydrocarbon ring, cyclopropenylidene (C3H2), is continuing. The singly deuterated isotope of this molecule, C3HD, was observed in several cold interstellar clouds. The results of a large survey for C3H2 in galactic sources of various types will soon be completed. It appears that cyclopropenylidene is present in virtually all interstellar clouds of at least moderate density. In order to make the first determinations of the CO2/CO abundance ratio in interstellar sources, observations of protonated CO2 were pursued. The spectrum from 18.5 to 22 GHz for several interstellar clouds is being systematically measured. Particular attention is being given to the cold, dark clouds TMC-1 and L124N, which may be formation sites for solar mass stars. The phenomena of maser emission from molecules of methanol is being studied in certain interstellar clouds. A comparison of 1 millimeter continuum emission from dust with the column density of carbon monoxide as determined from the rare C(18)O isotope for 4 molecular clouds in the Galaxy is nearing completion. Papers published during the period of this report are listed.

Application of a Visco-Plastic Continuum Model to the Modeling of Near-Source Phenomenology and its Implications on Close-In Seismic Observables

NASA Astrophysics Data System (ADS)

Rougier, E.; Knight, E. E.

2015-12-01

The Source Physics Experiments (SPE) is a project funded by the U.S. Department of Energy at the National Nuclear Security Site. The project consists of a series of underground explosive tests designed to gain more insight on the generation and propagation of seismic energy from underground explosions in hard rock media, granite. Until now, four tests (SPE-1, SPE-2, SPE-3 and SPE-4Prime) with yields ranging from 87 kg to 1000 kg have been conducted in the same borehole. The generation and propagation of seismic waves is heavily influenced by the different damage mechanisms occurring at different ranges from the explosive source. These damage mechanisms include pore crushing, compressive (shear) damage, joint damage, spallation and fracture and fragmentation, etc. Understanding these mechanisms and how they interact with each other is essential to the interpretation of the characteristics of close-in seismic observables. Recent observations demonstrate that, for relatively small and shallow chemical explosions in granite, such as SPE-1, -2 and -3, the formation of a cavity around the working point is not the main mechanism responsible for the release of seismic moment. Shear dilatancy (bulking occurring as a consequence of compressive damage) of the medium around the source has been proposed as an alternative damage mechanism that explains the seismic moment release observed in the experiments. In this work, the interaction between cavity formation and bulking is investigated via a series of computer simulations for the SPE-2 event. The simulations are conducted using a newly developed material model, called AZ_Frac. AZ_Frac is a continuum-based-visco-plastic strain-rate-dependent material model. One of its key features is its ability to describe continuum fracture processes, while properly handling anisotropic material characteristics. The implications of the near source numerical results on the close-in seismic quantities, such as reduced displacement potentials and source spectra are presented.

Radio continuum survey of the Coma/A1367 supercluster. I - 610 MHz observations of CGCG galaxies in four groups

NASA Astrophysics Data System (ADS)

Jaffe, W.; Gavazzi, G.; Valentijn, E.

1986-02-01

Radio continuum observations obtained with the Westerbork Radio Synthesis Telescope at 0.6 GHz of four groups of galaxies in the Coma/A1367 supercluster area are presented. Ninety-nine CGCG galaxies were surveyed, yielding the detection of 21 objects. A wide-angle-tail radio galaxy, NGC 4061, is found in the NGC 4065 group. Analysis of this source suggests a relatively low value (neT ≡ 1000 cm-3K) for the intracluster gas pressure in this group.

Discovery of a Kiloparsec Extended Hard X-Ray Continuum and Fe-Kα from the Compton Thick AGN ESO 428-G014

NASA Astrophysics Data System (ADS)

Fabbiano, G.; Elvis, M.; Paggi, A.; Karovska, M.; Maksym, W. P.; Raymond, J.; Risaliti, G.; Wang, Junfeng

2017-06-01

We report the discovery of kiloparsec-scale diffuse emission in both the hard continuum (3-6 keV) and in the Fe-Kα line in the Compton thick (CT) Seyfert galaxy ESO 428-G014. This extended hard component contains at least ˜24% of the observed 3-8 keV emission, and follows the direction of the extended optical line emission (ionization cone) and radio jet. The extended hard component has ˜0.5% of the intrinsic 2-10 keV luminosity within the bi-cones. A uniform scattering medium of density 1 {{cm}}-3 would produce this luminosity in a 1 kpc path length in the bi-cones. Alternatively, higher column density molecular clouds in the disk of ESO 428-G014 may be responsible for these components. The continuum may also be enhanced by the acceleration of charged particles in the radio jet. The steeper spectrum (Γ ˜ 1.7 ± 0.4) of the hard continuum outside of the central 1.″5 radius nuclear region suggests a contribution of scattered/fluorescent intrinsic Seyfert emission. Ultrafast nuclear outflows cannot explain the extended Fe-Kα emission. This discovery suggests that we may need to revise the picture at the base of our interpretation of CT AGN spectra.

Continuum in the X-Z---Y weak bonds: Z= main group elements.

PubMed

Joy, Jyothish; Jose, Anex; Jemmis, Eluvathingal D

2016-01-15

The Continuum in the variation of the X-Z bond length change from blue-shifting to red-shifting through zero- shifting in the X-Z---Y complex is inevitable. This has been analyzed by ab-initio molecular orbital calculations using Z= Hydrogen, Halogens, Chalcogens, and Pnicogens as prototypical examples. Our analysis revealed that, the competition between negative hyperconjugation within the donor (X-Z) molecule and Charge Transfer (CT) from the acceptor (Y) molecule is the primary reason for the X-Z bond length change. Here, we report that, the proper tuning of X- and Y-group for a particular Z- can change the blue-shifting nature of X-Z bond to zero-shifting and further to red-shifting. This observation led to the proposal of a continuum in the variation of the X-Z bond length during the formation of X-Z---Y complex. The varying number of orbitals and electrons available around the Z-atom differentiates various classes of weak interactions and leads to interactions dramatically different from the H-Bond. Our explanations based on the model of anti-bonding orbitals can be transferred from one class of weak interactions to another. We further take the idea of continuum to the nature of chemical bonding in general. © 2015 Wiley Periodicals, Inc.

The relationship between the carbon monoxide intensity and the radio continuum emission in spiral galaxies

NASA Technical Reports Server (NTRS)

Adler, David S.; Lo, K. Y.; Allen, Ronald J.

1991-01-01

The relationship between the velocity-integrated CO emission and the nonthermal radio continuum brightness in the disks of normal spiral galaxies is examined on a variety of length scales. On a global scale, the total CO intensity correlates strongly with the total radio continuum flux density for a sample of 31 galaxies. On scales of about 2 kpc or more in the disk of individual galaxies, it is found that the ratio I(CO)/T(20) remains fairly constant over the entire disk as well as from galaxy to galaxy. For the eight spirals in the sample, the disk-averaged values of I(CO)/T(20) range from 0.6-2.4, with the average over all eight galaxies being 1.3 +/- 0.6. It is concluded that what these various length scales actually trace are differences in the primary heating mechanism of the gas in the beam. The observed relationship between CO and nonthermal radio continuum emission can be explained by assuming that molecular gas in galactic disks is heated primarily by cosmic rays. The observed relationship is used to show that the brightness of synchrotron emission is proportional to n(cr) exp 0.4 - 0.9 in galactic disks.

Long Dynamics Simulations of Proteins Using Atomistic Force Fields and a Continuum Representation of Solvent Effects: Calculation of Structural and Dynamic Properties

PubMed Central

Li, Xianfeng; Hassan, Sergio A.; Mehler, Ernest L.

2006-01-01

Long dynamics simulations were carried out on the B1 immunoglobulin-binding domain of streptococcal protein G (ProtG) and bovine pancreatic trypsin inhibitor (BPTI) using atomistic descriptions of the proteins and a continuum representation of solvent effects. To mimic frictional and random collision effects, Langevin dynamics (LD) were used. The main goal of the calculations was to explore the stability of tens-of-nanosecond trajectories as generated by this molecular mechanics approximation and to analyze in detail structural and dynamical properties. Conformational fluctuations, order parameters, cross correlation matrices, residue solvent accessibilities, pKa values of titratable groups, and hydrogen-bonding (HB) patterns were calculated from all of the trajectories and compared with available experimental data. The simulations comprised over 40 ns per trajectory for ProtG and over 30 ns per trajectory for BPTI. For comparison, explicit water molecular dynamics simulations (EW/MD) of 3 ns and 4 ns, respectively, were also carried out. Two continuum simulations were performed on each protein using the CHARMM program, one with the all-atom PAR22 representation of the protein force field (here referred to as PAR22/LD simulations) and the other with the modifications introduced by the recently developed CMAP potential (CMAP/LD simulations). The explicit solvent simulations were performed with PAR22 only. Solvent effects are described by a continuum model based on screened Coulomb potentials (SCP) reported earlier, i.e., the SCP-based implicit solvent model (SCP–ISM). For ProtG, both the PAR22/LD and the CMAP/LD 40-ns trajectories were stable, yielding Cα root mean square deviations (RMSD) of about 1.0 and 0.8 Å respectively along the entire simulation time, compared to 0.8 Å for the EW/MD simulation. For BPTI, only the CMAP/LD trajectory was stable for the entire 30-ns simulation, with a Cα RMSD of ≈ 1.4 Å, while the PAR22/LD trajectory became unstable early in the simulation, reaching a Cα RMSD of about 2.7 Å and remaining at this value until the end of the simulation; the Cα RMSD of the EW/MD simulation was about 1.5 Å. The source of the instabilities of the BPTI trajectories in the PAR22/LD simulations was explored by an analysis of the backbone torsion angles. To further validate the findings from this analysis of BPTI, a 35-ns SCP–ISM simulation of Ubiquitin (Ubq) was carried out. For this protein, the CMAP/LD simulation was stable for the entire simulation time (Cα RMSD of ≈1.0 Å), while the PAR22/LD trajectory showed a trend similar to that in BPTI, reaching a Cα RMSD of ≈1.5 Å at 7 ns. All the calculated properties were found to be in agreement with the corresponding experimental values, although local deviations were also observed. HB patterns were also well reproduced by all the continuum solvent simulations with the exception of solvent-exposed side chain–side chain (sc–sc) HB in ProtG, where several of the HB interactions observed in the crystal structure and in the EW/MD simulation were lost. The overall analysis reported in this work suggests that the combination of an atomistic representation of a protein with a CMAP/CHARMM force field and a continuum representation of solvent effects such as the SCP–ISM provides a good description of structural and dynamic properties obtained from long computer simulations. Although the SCP–ISM simulations (CMAP/LD) reported here were shown to be stable and the properties well reproduced, further refinement is needed to attain a level of accuracy suitable for more challenging biological applications, particularly the study of protein–protein interactions. PMID:15959866

Multiple core-hole formation by free-electron laser radiation in molecular nitrogen

NASA Astrophysics Data System (ADS)

Banks, H. I. B.; Little, D. A.; Emmanouilidou, A.

2018-05-01

We investigate the formation of multiple-core-hole states of molecular nitrogen interacting with a free-electron laser pulse. In previous work, we obtained bound and continuum molecular orbitals in the single-center expansion scheme and used these orbitals to calculate photo-ionization and auger decay rates. We extend our formulation to track the proportion of the population that accesses single-site versus two-site double-core-hole (TSDCH) states, before the formation of the final atomic ions. We investigate the pulse parameters that favor the formation of the single-site and TSDCH as well as triple-core-hole states for 525 and 1100 eV photons.

Variation character of stagnation point heat flux for hypersonic pointed bodies from continuum to rarefied flow states and its bridge function study

NASA Astrophysics Data System (ADS)

Wang, Zhihui; Bao, Lin; Tong, Binggang

2009-12-01

This paper is a research on the variation character of stagnation point heat flux for hypersonic pointed bodies from continuum to rarefied flow states by using theoretical analysis and numerical simulation methods. The newly developed near space hypersonic cruise vehicles have sharp noses and wingtips, which desires exact and relatively simple methods to estimate the stagnation point heat flux. With the decrease of the curvature radius of the leading edge, the flow becomes rarefied gradually, and viscous interaction effects and rarefied gas effects come forth successively, which results in that the classical Fay-Riddell equation under continuum hypothesis will become invalid and the variation of stagnation point heat flux is characterized by a new trend. The heat flux approaches the free molecular flow limit instead of an infinite value when the curvature radius of the leading edge tends to 0. The physical mechanism behind this phenomenon remains in need of theoretical study. Firstly, due to the fact that the whole flow regime can be described by Boltzmann equation, the continuum and rarefied flow are analyzed under a uniform framework. A relationship is established between the molecular collision insufficiency in rarefied flow and the failure of Fourier’s heat conduction law along with the increasing significance of the nonlinear heat flux. Then based on an inspiration drew from Burnett approximation, control factors are grasped and a specific heat flux expression containing the nonlinear term is designed in the stagnation region of hypersonic leading edge. Together with flow pattern analysis, the ratio of nonlinear to linear heat flux W r is theoretically obtained as a parameter which reflects the influence of nonlinear factors, i.e. a criterion to classify the hypersonic rarefied flows. Ultimately, based on the characteristic parameter W r , a bridge function with physical background is constructed, which predicts comparative reasonable results in coincidence well with DSMC and experimental data in the whole flow regime.

Using principal component analysis to understand the variability of PDS 456

NASA Astrophysics Data System (ADS)

Parker, M. L.; Reeves, J. N.; Matzeu, G. A.; Buisson, D. J. K.; Fabian, A. C.

2018-02-01

We present a spectral-variability analysis of the low-redshift quasar PDS 456 using principal component analysis. In the XMM-Newton data, we find a strong peak in the first principal component at the energy of the Fe absorption line from the highly blueshifted outflow. This indicates that the absorption feature is more variable than the continuum, and that it is responding to the continuum. We find qualitatively different behaviour in the Suzaku data, which is dominated by changes in the column density of neutral absorption. In this case, we find no evidence of the absorption produced by the highly ionized gas being correlated with this variability. Additionally, we perform simulations of the source variability, and demonstrate that PCA can trivially distinguish between outflow variability correlated, anticorrelated and un-correlated with the continuum flux. Here, the observed anticorrelation between the absorption line equivalent width and the continuum flux may be due to the ionization of the wind responding to the continuum. Finally, we compare our results with those found in the narrow-line Seyfert 1 IRAS 13224-3809. We find that the Fe K UFO feature is sharper and more prominent in PDS 456, but that it lacks the lower energy features from lighter elements found in IRAS 13224-3809, presumably due to differences in ionization.

Interpreting angina: symptoms along a gender continuum.

PubMed

Kreatsoulas, Catherine; Crea-Arsenio, Mary; Shannon, Harry S; Velianou, James L; Giacomini, Mita

2016-01-01

'Typical' angina is often used to describe symptoms common among men, while 'atypical' angina is used to describe symptoms common among women, despite a higher prevalence of angina among women. This discrepancy is a source of controversy in cardiac care among women. To redefine angina by (1) qualitatively comparing angina symptoms and experiences in women and men and (2) to propose a more meaningful construct of angina that integrates a more gender-centred approach. Patients were recruited between July and December 2010 from a tertiary cardiac care centre and interviewed immediately prior to their first angiogram. Symptoms were explored through in-depth semi-structured interviews, transcribed verbatim and analysed concurrently using a modified grounded theory approach. Angiographically significant disease was assessed at ≥70% stenosis of a major epicardial vessel. Among 31 total patients, 13 men and 14 women had angiograpically significant CAD. Patients describe angina symptoms according to 6 symptomatic subthemes that array along a 'gender continuum'. Gender-specific symptoms are anchored at each end of the continuum. At the centre of the continuum, are a remarkably large number of symptoms commonly expressed by both men and women. The 'gender continuum' offers new insights into angina experiences of angiography candidates. Notably, there is more overlap of shared experiences between men and women than conventionally thought. The gender continuum can help researchers and clinicians contextualise patient symptom reports, avoiding the conventional 'typical' versus 'atypical' distinction that can misrepresent gendered angina experiences.

The water vapour continuum in near-infrared windows - Current understanding and prospects for its inclusion in spectroscopic databases

NASA Astrophysics Data System (ADS)

Shine, Keith P.; Campargue, Alain; Mondelain, Didier; McPheat, Robert A.; Ptashnik, Igor V.; Weidmann, Damien

2016-09-01

Spectroscopic catalogues, such as GEISA and HITRAN, do not yet include information on the water vapour continuum that pervades visible, infrared and microwave spectral regions. This is partly because, in some spectral regions, there are rather few laboratory measurements in conditions close to those in the Earth's atmosphere; hence understanding of the characteristics of the continuum absorption is still emerging. This is particularly so in the near-infrared and visible, where there has been renewed interest and activity in recent years. In this paper we present a critical review focusing on recent laboratory measurements in two near-infrared window regions (centred on 4700 and 6300 cm-1) and include reference to the window centred on 2600 cm-1 where more measurements have been reported. The rather few available measurements, have used Fourier transform spectroscopy (FTS), cavity ring down spectroscopy, optical-feedback - cavity enhanced laser spectroscopy and, in very narrow regions, calorimetric interferometry. These systems have different advantages and disadvantages. Fourier Transform Spectroscopy can measure the continuum across both these and neighbouring windows; by contrast, the cavity laser techniques are limited to fewer wavenumbers, but have a much higher inherent sensitivity. The available results present a diverse view of the characteristics of continuum absorption, with differences in continuum strength exceeding a factor of 10 in the cores of these windows. In individual windows, the temperature dependence of the water vapour self-continuum differs significantly in the few sets of measurements that allow an analysis. The available data also indicate that the temperature dependence differs significantly between different near-infrared windows. These pioneering measurements provide an impetus for further measurements. Improvements and/or extensions in existing techniques would aid progress to a full characterisation of the continuum - as an example, we report pilot measurements of the water vapour self-continuum using a supercontinuum laser source coupled to an FTS. Such improvements, as well as additional measurements and analyses in other laboratories, would enable the inclusion of the water vapour continuum in future spectroscopic databases, and therefore allow for a more reliable forward modelling of the radiative properties of the atmosphere. It would also allow a more confident assessment of different theoretical descriptions of the underlying cause or causes of continuum absorption.

An ALMA Survey of Protoplanetary Disks in the σ Orionis Cluster

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ansdell, M.; Williams, J. P.; Marel, N. van der

2017-05-01

The σ  Orionis cluster is important for studying protoplanetary disk evolution, as its intermediate age (∼3–5 Myr) is comparable to the median disk lifetime. We use ALMA to conduct a high-sensitivity survey of dust and gas in 92 protoplanetary disks around σ  Orionis members with M {sub *} ≳ 0.1  M {sub ⊙}. Our observations cover the 1.33 mm continuum and several CO J  = 2–1 lines: out of 92 sources, we detect 37 in the millimeter continuum and 6 in {sup 12}CO, 3 in {sup 13}CO, and none in C{sup 18}O. Using the continuum emission to estimate dust mass, we find only 11more » disks with M {sub dust} ≳ 10  M {sub ⊕}, indicating that after only a few Myr of evolution most disks lack sufficient dust to form giant planet cores. Stacking the individually undetected continuum sources limits their average dust mass to 5×  lower than that of the faintest detected disk, supporting theoretical models that indicate rapid dissipation once disk clearing begins. Comparing the protoplanetary disk population in σ  Orionis to those of other star-forming regions supports the steady decline in average dust mass and the steepening of the M {sub dust}– M {sub *} relation with age; studying these evolutionary trends can inform the relative importance of different disk processes during key eras of planet formation. External photoevaporation from the central O9 star is influencing disk evolution throughout the region: dust masses clearly decline with decreasing separation from the photoionizing source, and the handful of CO detections exist at projected separations of >1.5 pc. Collectively, our findings indicate that giant planet formation is inherently rare and/or well underway by a few Myr of age.« less

A study of the cool gas in the Large Magellanic Cloud. I. Properties of the cool atomic phase - a third H i absorption survey

NASA Astrophysics Data System (ADS)

Marx-Zimmer, M.; Herbstmeier, U.; Dickey, J. M.; Zimmer, F.; Staveley-Smith, L.; Mebold, U.

2000-02-01

The cool atomic interstellar medium of the Large Magellanic Cloud (LMC) seems to be quite different from that in the Milky Way. In a series of three papers we study the properties of the cool atomic hydrogen in the LMC (Paper I), its relation to molecular clouds using SEST-CO-observations (Paper II) and the cooling mechanism of the atomic gas based on ISO-[\\CII]-investigations (Paper III). In this paper we present the results of a third 21 cm absorption line survey toward the LMC carried out with the Australia Telescope Compact Array (ATCA). 20 compact continuum sources, which are mainly in the direction of the supergiant shell LMC 4, toward the surroundings of 30 Doradus and toward the eastern steep \\HI\\ boundary, have been chosen from the 1.4 GHz snapshot continuum survey of Marx et al. We have identified 20 absorption features toward nine of the 20 sources. The properties of the cool \\HI\\ clouds are investigated and are compared for the different regions of the LMC taking the results of Dickey et al. (survey 2) into account. We find that the cool \\HI\\ gas in the LMC is either unusually abundant compared to the cool atomic phase of the Milky Way or the gas is clearly colder (\\Tc\\ ~ 30 K) than that in our Galaxy (\\Tc\\ ~ 60 K). The properties of atomic clouds toward 30 Doradus and LMC 4 suggest a higher cooling rate in these regions compared to other parts of the LMC, probably due to an enhanced pressure near the shock fronts of LMC 4 and 30 Doradus. The detected cool atomic gas toward the eastern steep \\HI\\ boundary might be the result of a high compression of gas at the leading edge. The Australia Telescope is funded by the Commonwealth of Australia for operation as a National Facility managed by CSIRO.

The dense gas mass fraction in the W51 cloud and its protoclusters

NASA Astrophysics Data System (ADS)

Ginsburg, Adam; Bally, John; Battersby, Cara; Youngblood, Allison; Darling, Jeremy; Rosolowsky, Erik; Arce, Héctor; Lebrón Santos, Mayra E.

2015-01-01

Context. The density structure of molecular clouds determines how they will evolve. Aims: We map the velocity-resolved density structure of the most vigorously star-forming molecular cloud in the Galactic disk, the W51 giant molecular cloud. Methods: We present new 2 cm and 6 cm maps of H2CO, radio recombination lines, and the radio continuum in the W51 star forming complex acquired with Arecibo and the Green Bank Telescope at ~ 50″ resolution. We use H2CO absorption to determine the relative line-of-sight positions of molecular and ionized gas. We measure gas densities using the H2CO densitometer, including continuous measurements of the dense gas mass fraction (DGMF) over the range 104cm-3 104cm-3, while it is low, f< 20%, in W51 B. We did not detect any H2CO emission throughout the W51 GMC; all gas dense enough to emit under normal conditions is in front of bright continuum sources and therefore is seen in absorption instead. Conclusions: (1) The dense gas fraction in the W51 A and B clouds shows that W51 A will continue to form stars vigorously, while star formation has mostly ended in W51 B. The lack of dense, star-forming gas around W51 C indicates that collect-and-collapse is not acting or is inefficient in W51. (2) Ongoing high-mass star formation is correlated with n ≳ 1 × 105cm-3 gas. Gas with n> 104cm-3 is weakly correlated with low and moderate mass star formation, but does not strongly correlate with high-mass star formation. (3) The nondetection of H2CO emission implies that the emission detected in other galaxies, e.g. Arp 220, comes from high-density gas that is not directly affiliated with already-formed massive stars. Either the non-star-forming ISM of these galaxies is very dense, implying the star formation density threshold is higher, or H ii regions have their emission suppressed. The data set has been made public at http://dx.doi.org/10.7910/DVN/26818Appendices are available in electronic form at http://www.aanda.org

A bright-rimmed cloud sculpted by the H ii region Sh2-48

NASA Astrophysics Data System (ADS)

Ortega, M. E.; Paron, S.; Giacani, E.; Rubio, M.; Dubner, G.

2013-08-01

Aims: We characterize a bright-rimmed cloud embedded in the H ii region Sh2-48 while searching for evidence of triggered star formation. Methods: We carried out observations towards a region of 2' × 2' centered at RA = 18h22m11.39s, Dec = -14°35'24.81''(J2000) using the Atacama Submillimeter Telescope Experiment (ASTE; Chile) in the 12CO J = 3-2, 13CO J = 3-2, HCO+J = 4-3, and CS J = 7-6 lines with an angular resolution of about 22''. We also present radio continuum observations at 5 GHz carried out with the Jansky Very Large Array (JVLA; EEUU) interferometer with a synthetized beam of 7'' × 5''. The molecular transitions were used to study the distribution and kinematics of the molecular gas of the bright-rimmed cloud. The radio continuum data was used to characterize the ionized gas located on the illuminated border of this molecular condensation. Combining these observations with infrared public data allowed us to build up a comprehensive picture of the current state of star formation within this cloud. Results: The analysis of our molecular observations reveals a relatively dense clump with n(H2) ~ 3 × 103cm-3, located in projection onto the interior of the H ii region Sh2-48. The emission distribution of the four observed molecular transitions has, at VLSR ~ 38 km s-1, morphological anticorrelation with the bright-rimmed cloud as seen in the optical emission. From the new radio continuum observations, we identify a thin layer of ionized gas located on the border of the clump that is facing the ionizing star. The ionized gas has an electron density of about 73 cm-3, which is a factor three higher than the typical critical density (nc ~ 25 cm-3), above which an ionized boundary layer can be formed and maintained. This supports the hypothesis that the clump is being photoionized by the nearby O9.5V star, BD-14 5014. From the evaluation of the pressure balance between the ionized and molecular gas, we conclude that the clump would be in a prepressure balance state with the shocks being driven into the surface layer. Among the five YSO candidates found in the region, two of them (class I) are placed slightly beyond the bright rim, suggesting that their formation could have been triggered by the radiation-driven implosion process.

Are Longitudinal Patterns of Bacterial Community Composition and Dissolved Organic Matter Composition Linked Across a River Continuum? (Invited)

NASA Astrophysics Data System (ADS)

Mosher, J.; Kaplan, L. A.; Kan, J.; Findlay, R. H.; Podgorski, D. C.; McKenna, A. M.; Branan, T. L.; Griffith, C.

2013-12-01

The River Continuum Concept (RCC), an early meta-ecosystem idea, was developed without the benefit of new frontiers in molecular microbial ecology and ultra-high resolution mass spectrometry. We have applied technical advances in these areas to address a hypothesis implicit in the RCC that the upstream legacy of DOM processing contributes to the structure and function of downstream bacterial communities. DOM molecular structure and microbial community structure were measured across river networks within three distinct forested catchments. High-throughput pyrosequencing of bacterial 16S rRNA amplicons and phospholipid fatty acid analysis were used to characterize bacterial communities, and ultra-high resolution Fourier transform ion cyclotron resonance mass spectrometry characterized the molecular composition of stream water DOM. Total microbial biomass varied among river networks but showed a trend of decreasing biomass in sediment with increasing stream order. There were distinct shifts in bacterial community structure and a trend of decreasing richness was observed traveling downstream in both sediment and epilithic habitats. The bacterial richness in the first order stream sediment habitats was 7728 genera which decreased to 6597 genera in the second order sites and 4867 genera in the third order streams. The richness in the epilithic biofilm habitats was 2830 genera in the first order, 2322 genera in the second order and 1629 genera in the third order sites. Over 45% of the sediment biofilm genera and 37% of the epilithic genera were found in all three orders. In addition to shifts in bacterial richness, we observed a longitudinal shift in bacterial functional-types. In the sediment biofilms, Rhodoplanes spp. (containing rhodopsin pigment) and Bradyrhizobium spp. (nitrogen fixing bacteria) were predominately found in the heavily forested first order streams, while the cyanobacteria Limnothrix spp. was dominant in the second order streams. The third order streams had higher abundances of Sphingomonadaceae spp. and Nordella spp. (both Alphaproteobacteria). The cyanobacteria Chamaesiphon spp. was observed in highest abundance in the first and second order streams of the rock biofilm samples and the cyanobacteria Oscillatoria spp. was in highest abundance in the third order streams. Stream water samples from all orders had high lignin/tannin content and were enriched with carboxylic-rich alicyclic molecules (CRAM). There was an observable shift in in the molecular weight and relative abundance of the CRAM molecules with the CRAM molecules becoming less abundant and having lower molecular weight following the downstream gradient. Multivariate statistical analyses correlated the longitudinal patterns of changes in bacterial community structure to the DOM molecular structure and geochemical parameters across the river continuum.

Broad absorption-line time variability in the QSO CSO 203

NASA Technical Reports Server (NTRS)

Barlow, Thomas A.; Junkkarinen, Vesa T.; Burbidge, E. M.; Weymann, Ray J.; Morris, Simon L.; Korista, Kirk T.

1992-01-01

We present spectroscopy of the BALQSO CSO 203 during four epochs over a 17-month time span. These data show three distinct levels in the broad absorption lines (BALs) of Si IV 1397A and C IV 1549A. We also note possible variations in the N V 1240A and Al III 1857A absorption troughs. A broad-band monitoring effort during this period shows that the continuum level remained constant to within 10 percent. We argue that the triggering mechanism for the absorption-line changes is most likely synchronous with the continuum source photons; however, no correlation with the central source has yet been found. The observed variations are consistent with changes in the ionization level in the broad absorption-line region (BALR). We discuss possible mechanisms for these changes and the implications for the structure of the BALR.

VizieR Online Data Catalog: ALMA survey of Lupus protoplanetary disks. I. (Ansdell+, 2016)

NASA Astrophysics Data System (ADS)

Ansdell, M.; Williams, J. P.; van der Marel, N.; Carpenter, J. M.; Guidi, G.; Hogerheijde, M.; Mathews, G. S.; Manara, C. F.; Miotello, A.; Natta, A.; Oliveira, I.; Tazzari, M.; Testi, L.; van Dishoeck, E. F.; van Terwisga, S. E.

2016-11-01

Our ALMA Cycle 2 observations (Project ID: 2013.1.00220.S) were obtained on 2015 June 14 (AGK-type sources and unknown spectral types) and 2015 June 15 (M-type sources). The continuum spectral windows were centered on 328.3, 340.0, and 341.8GHz with bandwidths of 1.875, 0.938, and 1.875 GHz and channel widths of 15.625, 0.244, and 0.977MHz, respectively. The bandwidth-weighted mean continuum frequency was 335.8GHz (890um). The spectral setup included two windows covering the 13CO and C18O 3-2 transitions; these spectral windows were centered on 330.6 and 329.3GHz, respectively, with bandwidths of 58.594MHz, channel widths of 0.122MHz, and velocity resolutions of 0.11km/s. (3 data files).

An Automated Scheme for the Large-Scale Survey of Herbig-Haro Objects

NASA Astrophysics Data System (ADS)

Deng, Licai; Yang, Ji; Zheng, Zhongyuan; Jiang, Zhaoji

2001-04-01

Owing to their spectral properties, Herbig-Haro (HH) objects can be discovered using photometric methods through a combination of filters, sampling the characteristic spectral lines and the nearby continuum. The data are commonly processed through direct visual inspection of the images. To make data reduction more efficient and the results more uniform and complete, an automated searching scheme for HH objects is developed to manipulate the images using IRAF. This approach helps to extract images with only intrinsic HH emissions. By using this scheme, the pointlike stellar sources and extended nebulous sources with continuum emission can be eliminated from the original images. The objects with only characteristic HH emission become prominent and can be easily picked up. In this paper our scheme is illustrated by a sample field and has been applied to our surveys for HH objects.

Determination of spectroscopic properties of atmospheric molecules from high resolution vacuum ultraviolet cross section and wavelength measurements

NASA Technical Reports Server (NTRS)

Parkinson, W. H.; Yoshino, K.; Freeman, D. E.

1993-01-01

An account is given of progress during the six-month period 1 Nov. 1992 to 30 Apr. 1993 on work on (1) cross section measurements of the Schumann-Runge continuum; (2) the determination of the predissociation linewidths of the Schumann-Runge bands of O2; (3) the determination of the molecular constants of the ground state of O2; (4) cross section measurements of CO2 in wavelength region 120-170 nm; and (4) determination of dissociation energy of O2. The experimental investigations are effected at high resolution with a 6.65 m scanning spectrometer which is, by virtue of its small instrumental width (FWHM = 0.0013 nm), uniquely suitable for cross section measurements of molecular bands with discrete rotational structure. Below 175 nm and in the region of the S-R continuum, synchrotron radiation is suitable for cross section measurements. All of these spectroscopic measurements are needed for accurate calculations of the production of atomic oxygen and penetration of solar radiation into the Earth's atmosphere.

Reverberation Mapping of the Continuum Source in Active Galactic Nuclei

NASA Astrophysics Data System (ADS)

Fausnaugh, Michael Martin

I present results from a monitoring campaign of 11 active galactic nuclei (AGN) conducted in Spring of 2014. I use the reverberation mapping method to probe the interior structures of the AGN, specifically the broad line regions (BLRs) and accretion disks. One of these AGN, NGC 5548, was also subject to multi-wavelength (X-ray, UV, optical, and near-IR) monitoring using 25 ground-based telescopes and four space-based facilities. For NGC 5548, I detect lags between the continuum emission at different wavelengths that follow a trend consistent with the prediction for continuum reprocessing by an accretion disk with temperature profile T ∝ R -3/4. However, the lags imply a disk radius that is 3 times larger than the prediction from standard thin-disk models. The lags at wavelengths longer than the Vband are also equal to or greater than the lags of high-ionization-state emission lines (such as HeII lambda1640 and lambda4686), suggesting that the continuum-emitting source is of a physical size comparable to the inner broad-line region. Using optical spectra from the Large Binocular Telescope, I estimate the bias of the interband continuum lags due to BLR emission observed in the filters, and I find that the bias for filters with high levels of BLR contamination (˜20%) can be important for the shortest continuum lags. This likely has a significant impact on the u and U bands owing to Balmer continuum emission. I then develop a new procedure for the internal (night-to-night) calibration of time series spectra that can reach precisions of ˜1 millimagnitude and improves traditional techniques by up to a factor of 5. At this level, other systematic issues (e.g., the nightly sensitivity functions and Fe II contamination) limit the final precision of the observed light curves. Using the new calibration method, I next present the data and first results from the optical spectroscopic monitoring component of the reverberation mapping campaign. Five AGN were sufficiently variable to measure continuum-Hbeta lags and super-massive black hole masses: MCG+08-11-011, NGC 2617, NGC 4051, 3C 382, and Mrk 374. I also obtain Hgamma and HeII lags for all objects except 3C 382. The HeII lags indicate radial stratification of the BLR, and the masses derived from different emission lines are in general agreement. The relative responsivities of these lines to continuum variations are also in qualitative agreement with photoionization models. Finally, I measure optical continuum lags for the two most variable targets, MCG+08-11-011 and NGC 2617. I again find lags consistent with geometrically thin accretion-disk models that have temperature profiles T ∝ R-3/4. The observed lags are larger than predictions based on standard thin-disk theory by factors of 3.3 for MCG+08-11-011 and 2.3 for NGC 2617. Using a physical model, these differences can be explained if the mass accretion rates are larger than inferred from the optical continuum luminosity by a factor of 4.3 in MCG+08-11-011 and a factor of 1.3 in NGC 2617. While the X-ray variability in NGC 2617 precedes the UV/optical variability, the long 2.6 day lag is problematic for coronal reprocessing models.

A low-luminosity type-1 QSO sample . IV. Molecular gas contents and conditions of star formation in three nearby Seyfert galaxies

NASA Astrophysics Data System (ADS)

Moser, Lydia; Krips, Melanie; Busch, Gerold; Scharwächter, Julia; König, Sabine; Eckart, Andreas; Smajić, Semir; García-Marin, Macarena; Valencia-S., Mónica; Fischer, Sebastian; Dierkes, Jens

2016-03-01

We present a pilot study of ~3'' resolution observations of low CO transitions with the Submillimeter Array in three nearby Seyfert galaxies, which are part of the low-luminosity quasi-stellar object (LLQSOs) sample consisting of 99 nearby (z = 0.06) type-1 active galactic nuclei (AGN) taken from the Hamburg/ESO quasi-stellar object (QSO) survey. Two sources were observed in 12CO(2-1) and 13CO(2-1) and the third in 12CO(3-2) and HCO+(4-3). None of the sources is detected in continuum emission. More than 80% of the 12CO detected molecular gas is concentrated within a diameter (FWHM) < 1.8 kpc. 13CO is tentatively detected, while HCO+ emission could not be detected. All three objects show indications of a kinematically decoupled central unresolved molecular gas component. The molecular gas masses of the three galaxies are in the range Mmol = (0.7-8.7) × 109M⊙. We give lower limits for the dynamical masses of Mdyn> 1.5 × 109M⊙ and for the dust masses of Mdust> 1.6 × 106M⊙. The R21 = 12CO/13CO(2-1) line luminosity ratios show Galactic values of R21 ~ 5-7 in the outskirts and R21 ≳ 20 in the central region, similar to starbursts and (ultra)luminous infrared galaxies ((U)LIRGs; I.e. LIRGs and ULIRGs), implying higher temperatures and stronger turbulence. All three sources show indications of 12CO(2-1)/12CO(1-0) ratios of ~0.5, suggesting a cold or diffuse gas phase. Strikingly, the 12CO(3-2)/(1-0) ratio of ~1 also indicates a higher excited phase. Since these galaxies have high infrared luminosities of LIR ≥ 1011L⊙ and seem to contain a circumnuclear starburst with minimum surface densities of gas and star formation rate (SFR) around Σmol = 50-550 M⊙pc-2 and ΣSFR = 1.1-3.1 M⊙ kpc-2 yr-1, we conclude that the interstellar medium in the centers of these LIRG Seyferts is strongly affected by violent star formation and better described by the ULIRG mass conversion factor.

Massive Young Stellar Objects in the Galactic Center. 1; Spectroscopic Identification from Spitzer/IRS Observations

NASA Technical Reports Server (NTRS)

An, Deokkeun; Ramirez, Solange V.; Sellgren, Kris; Arendt, Richard G.; Boogert, A. C. Adwin; Robitaille, Thomas P.; Schultheis, Mathias; Cotera, Angela S.; Smith, Howard A.; Stolovy, Susan R.

2011-01-01

We present results from our spectroscopic study, using the Infrared Spectrograph (IRS) onboard the Spitzer Space Telescope, designed to identify massive young stellar objects (YSOs) in the Galactic Center (GC). Our sample of 107 YSO candidates was selected based on IRAC colors from the high spatial resolution, high sensitivity Spitzer/IRAC images in the Central Molecular Zone (CMZ), which spans the central approximately 300 pc region of the Milky Way Galaxy. We obtained IRS spectra over 5 micron to 35 micron using both high- and low-resolution IRS modules. We spectroscopically identify massive YSOs by the presence of a 15.4 micron shoulder on the absorption profile of 15 micron CO2 ice, suggestive of CO2 ice mixed with CH30H ice on grains. This 15.4 micron shoulder is clearly observed in 16 sources and possibly observed in an additional 19 sources. We show that 9 massive YSOs also reveal molecular gas-phase absorption from C02, C2H2, and/or HCN, which traces warm and dense gas in YSOs. Our results provide the first spectroscopic census of the massive YSO population in the GC. We fit YSO models to the observed spectral energy distributions and find YSO masses of 8 - 23 solar Mass, which generally agree with the masses derived from observed radio continuum emission. We find that about 50% of photometrically identified YSOs are confirmed with our spectroscopic study. This implies a preliminary star formation rate of approximately 0.07 solar mass/yr at the GC.

Star formation in the inner galaxy: A far-infrared and radio study of two H2 regions

NASA Technical Reports Server (NTRS)

Lester, D. F.; Dinerstein, H. L.; Werner, M. W.; Harvey, P. M.; Evans, N. J.; Brown, R. L.

1985-01-01

Far-infrared and radio continuum maps have been made of the central 6' of the inner-galaxy HII regions G30.8-0.0 (in the W43 complex) and G25.4-0.2, along with radio and molecular line measurements at selected positions. The purpose of this study is an effort to understand star formation in the molecular ring at 5 kpc in galactic radius. Measurements at several far infrared wavelengths allow the dust temperature structures and total far infrared fluxes to be determined. Comparison of the radio and infrared maps shows a close relationship between the ionized gas and the infrared-emitting material. There is evidence that parts of G30.8 are substantially affected by extinction, even at far-infrared wavelengths. Using radio recombination line and CO line data for G25.4-0.2, the distance ambiguity for this source is resolved. The large distance previously ascribed to the entire complex is found to apply to only one of the two main components. The confusion in distance determination is found to result from an extraordinary near-superposition of two bright HII regions. Using the revised distances of 4.3 kpc for G25.4SE and 12 kpc for G25.4NW, it is found that the latter, which is apparently the fainter of the two sources, is actually the more luminous. The ratio of total luminosity to ionizing luminosity is very similar to that of HII regions in the solar circle. Assuming a coeval population of ionizing stars, a normal initial mass function is indicated.

Direct Lyman continuum and Ly α escape observed at redshift 4

NASA Astrophysics Data System (ADS)

Vanzella, E.; Nonino, M.; Cupani, G.; Castellano, M.; Sani, E.; Mignoli, M.; Calura, F.; Meneghetti, M.; Gilli, R.; Comastri, A.; Mercurio, A.; Caminha, G. B.; Caputi, K.; Rosati, P.; Grillo, C.; Cristiani, S.; Balestra, I.; Fontana, A.; Giavalisco, M.

2018-05-01

We report on the serendipitous discovery of a z = 4.0, M1500 = -22.20 star-forming galaxy (Ion3) showing copious Lyman continuum (LyC) leakage (˜60 per cent escaping), a remarkable multiple peaked Ly α emission, and significant Ly α radiation directly emerging at the resonance frequency. This is the highest redshift confirmed LyC emitter in which the ionizing and Ly α radiation possibly share a common ionized channel (with NH I < 1017.2 cm-2). Ion3 is spatially resolved, it shows clear stellar winds signatures like the P-Cygni N Vλ1240 profile, and has blue ultraviolet continuum (β = -2.5 ± 0.25, Fλ ˜ λβ) with weak low-ionization interstellar metal lines. Deep VLT/HAWKI Ks and Spitzer/IRAC 3.6 and 4.5μm imaging show a clear photometric signature of the H α line with equivalent width of 1000 Å rest-frame emerging over a flat continuum (Ks - 4.5μm ≃ 0). From the SED fitting, we derive a stellar mass of 1.5 × 109 M⊙, SFR of 140 M⊙ yr-1 and age of ˜10 Myr, with a low dust extinction, E(B - V) ≲ 0.1, placing the source in the starburst region of the SFR-M* plane. Ion3 shows similar properties of another LyC emitter previously discovered (z = 3.21, Ion2, Vanzella et al. 2016). Ion3 (and Ion2) represents ideal high-redshift reference cases to guide the search for reionizing sources at z > 6.5 with JWST.

CONTINUUM ENHANCEMENTS IN THE ULTRAVIOLET, THE VISIBLE AND THE INFRARED DURING THE X1 FLARE ON 2014 MARCH 29

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kleint, Lucia; Krucker, Säm; Heinzel, Petr

2016-01-10

Enhanced continuum brightness is observed in many flares (“white light flares”), yet it is still unclear which processes contribute to the emission. To understand the transport of energy needed to account for this emission, we must first identify both the emission processes and the emission source regions. Possibilities include heating in the chromosphere causing optically thin or thick emission from free-bound transitions of Hydrogen, and heating of the photosphere causing enhanced H{sup −} continuum brightness. To investigate these possibilities, we combine observations from Interface Region Imaging Spectrograph (IRIS), SDO/Helioseismic and Magnetic Imager, and the ground-based Facility Infrared Spectrometer instrument, coveringmore » wavelengths in the far-UV, near-UV (NUV), visible, and infrared during the X1 flare SOL20140329T17:48. Fits of blackbody spectra to infrared and visible wavelengths are reasonable, yielding radiation temperatures ∼6000–6300 K. The NUV emission, formed in the upper photosphere under undisturbed conditions, exceeds these simple fits during the flare, requiring extra emission from the Balmer continuum in the chromosphere. Thus, the continuum originates from enhanced radiation from photosphere (visible-IR) and chromosphere (NUV). From the standard thick-target flare model, we calculate the energy of the nonthermal electrons observed by Reuven Ramaty High Energy Solar Spectroscope Imager (RHESSI) and compare it to the energy radiated by the continuum emission. We find that the energy contained in most electrons >40 keV, or alternatively, of ∼10%–20% of electrons >20 keV is sufficient to explain the extra continuum emission of ∼(4–8) × 10{sup 10} erg s{sup −1} cm{sup −2}. Also, from the timing of the RHESSI HXR and the IRIS observations, we conclude that the NUV continuum is emitted nearly instantaneously when HXR emission is observed with a time difference of no more than 15 s.« less

Side-wall gas 'creep' and 'thermal stress convection' in microgravity experiments on film growth by vapor transport

NASA Technical Reports Server (NTRS)

Rosner, Daniel E.

1989-01-01

While 'no-slip' boundary conditions and the Navier-Stokes equations of continuum fluid mechanics have served the vapor transport community well until now, it is pointed out that transport conditions within highly nonisothermal ampoules are such that the nonisothermal side walls 'drive' the dominant convective flow, and the familiar Stokes-Fourier-Fick laws governing the molecular fluxes of momentum, energy, and (species) mass in the 'continuum' field equations will often prove to be inadequate, even at Knudsen numbers as small as 0.001. The implications of these interesting gas kinetic phenomena under microgravity conditions, and even under 'earth-bound' experimental conditions, are outlined here, along with a tractable approach to their systematic treatment.

Radio astronomy aspects of the NASA SETI Sky Survey

NASA Technical Reports Server (NTRS)

Klein, Michael J.

1986-01-01

The application of SETI data to radio astronomy is studied. The number of continuum radio sources in the 1-10 GHz region to be counted and cataloged is predicted. The radio luminosity functions for steep and flat spectrum sources at 2, 8, and 22 GHz are derived using the model of Peacock and Gull (1981). The relation between source number and flux density is analyzed and the sensitivity of the system is evaluated.

Chemistry of a newly detected circumbinary disk in Ophiuchus

NASA Astrophysics Data System (ADS)

Artur de la Villarmois, Elizabeth; Kristensen, Lars E.; Jørgensen, Jes K.; Bergin, Edwin A.; Brinch, Christian; Frimann, Søren; Harsono, Daniel; Sakai, Nami; Yamamoto, Satoshi

2018-06-01

Context. Astronomers recently started discovering exoplanets around binary systems. Therefore, understanding the formation and evolution of circumbinary disks and their environment is crucial for a complete scenario of planet formation. Aims: The purpose of this paper is to present the detection of a circumbinary disk around the system Oph-IRS67 and analyse its chemical and physical structure. Methods: We present high-angular-resolution (0.''4, 60 AU) observations of C17O, H13CO+, C34S, SO2, C2H and c-C3H2 molecular transitions with the Atacama Large Millimeter/submillimeter Array (ALMA) at wavelengths of 0.8 mm. The spectrally and spatially resolved maps reveal the kinematics of the circumbinary disk as well as its chemistry. Molecular abundances are estimated using the non-local thermodynamic equilibrium (LTE) radiative-transfer tool RADEX. Results: The continuum emission agrees with the position of Oph-IRS67 A and B, and reveals the presence of a circumbinary disk around the two sources. The circumbinary disk has a diameter of 620 AU and is well traced by C17O and H13CO+ emission. Two further molecular species, C2H and c-C3H2, trace a higher-density region which is spatially offset from the sources ( 430 AU). Finally, SO2 shows compact and broad emission around only one of the sources, Oph-IRS67 B. The molecular transitions which trace the circumbinary disk are consistent with a Keplerian profile on smaller disk scales (≲200 AU) and an infalling profile for larger envelope scales (≳200 AU). The Keplerian fit leads to an enclosed mass of 2.2 M⊙. Inferred CO abundances with respect to H2 are comparable to the canonical ISM value of 2.7 × 10-4, reflecting that freeze-out of CO in the disk midplane is not significant. Conclusions: Molecular emission and kinematic studies prove the existence and first detection of the circumbinary disk associated with the system Oph-IRS67. The high-density region shows a different chemistry than the disk, being enriched in carbon chain molecules. The lack of methanol emission agrees with the scenario where the extended disk dominates the mass budget in the innermost regions of the protostellar envelope, generating a flat density profile where less material is exposed to high temperatures, and thus, complex organic molecules would be associated with lower column densities. Finally, Oph-IRS67 is a promising candidate for proper motion studies and the detection of both circumstellar disks with higher-angular-resolution observations.

Coarse-grained hydrodynamics from correlation functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Palmer, Bruce

This paper will describe a formalism for using correlation functions between different grid cells as the basis for determining coarse-grained hydrodynamic equations for modeling the behavior of mesoscopic fluid systems. Configuration from a molecular dynamics simulation are projected onto basis functions representing grid cells in a continuum hydrodynamic simulation. Equilbrium correlation functions between different grid cells are evaluated from the molecular simulation and used to determine the evolution operator for the coarse-grained hydrodynamic system. The formalism is applied to some simple hydrodynamic cases to determine the feasibility of applying this to realistic nanoscale systems.

Porting LAMMPS to GPUs.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brown, William Michael; Plimpton, Steven James; Wang, Peng

2010-03-01

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality.

The atmospheric structure and fundamental parameters of the red supergiants AH Scorpii, UY Scuti, and KW Sagittarii

NASA Astrophysics Data System (ADS)

Arroyo-Torres, B.; Wittkowski, M.; Marcaide, J. M.; Hauschildt, P. H.

2013-06-01

Aims: We present the atmospheric structure and the fundamental properties of the red supergiants (RSGs) AH Sco, UY Sct, and KW Sgr based on VLTI/AMBER observations. Methods: We carried out spectro-interferometric observations of AH Sco, UY Sct, and KW Sgr in the near-infrared K band (1.92-2.47 μm) with the VLTI/AMBER instrument with spatial and spectral resolutions of 3 milliarcsec and 1500, respectively, and compared the data to a new grid of hydrostatic PHOENIX model atmospheres. Results: In our visibility data, we observe molecular layers of water and CO in extended atmospheres. For a uniform disk modeling, we observe size increases at the water band centered at 1.9 μm of 10% to 25% and at the CO bandheads at 2.3-2.5 μm of 20%-35% with respect to the near-continuum bandpass at around 2.20 μm. Our near-infrared spectra of AH Sco, UY Sct, and KW Sgr are well reproduced by the PHOENIX model atmospheres. The continuum visibility values are consistent with a limb-darkened disk as predicted by the PHOENIX models. However, the model visibilities do not predict the large observed extensions of the molecular layers. Comparing the continuum visibility values to PHOENIX models, we estimate the Rosseland-mean photospheric angular diameters of AH Sco, UY Sct, and KW Sgr to be 5.81 ± 0.15 mas, 5.48 ± 0.10 mas, and 3.91 ± 0.25 mas, respectively. Together with the distance and the spectro-photometry, we calculate radii of 1411 ± 124 R⊙ for AH Sco, 1708 ± 192 R⊙ for UY Sct, and 1009 ± 142 R⊙ for KW Sgr and effective temperatures of 3682 ± 190 K for AH Sco, 3365 ± 134 K for UY Sct, and 3720 ± 183 K for KW Sgr. Conclusions: AH Sco, UY Sct, and KW Sgr exhibit extended atmospheric layers of H2O and CO. The PHOENIX atmosphere models predict the spectra and the continuum visibility values, but cannot reproduce the large extensions of the molecular layers. This indicates that the opacities of the molecular bands are included, but that the model atmospheres are too compact compared to the observations. The observed extended layers may be levitated by processes such as pulsation or convection, which are not included in the hydrostatic atmospheric models. The location of the targets in the HR-diagram is confirmed to be close to, and possibly slightly to the right of, the Hayashi limit of recent evolutionary tracks corresponding to masses between about 20 M⊙ and 40 M⊙.

On the continuum mechanics approach for the analysis of single walled carbon nanotubes

NASA Astrophysics Data System (ADS)

Chaudhry, M. S.; Czekanski, A.

2016-04-01

Today carbon nanotubes have found various applications in structural, thermal and almost every field of engineering. Carbon nanotubes provide great strength, stiffness resilience properties. Evaluating the structural behavior of nanoscale materials is an important task. In order to understand the materialistic behavior of nanotubes, atomistic models provide a basis for continuum mechanics modelling. Although the properties of bulk materials are consistent with the size and depends mainly on the material but the properties when we are in Nano-range, continuously change with the size. Such models start from the modelling of interatomic interaction. Modelling and simulation has advantage of cost saving when compared with the experiments. So in this project our aim is to use a continuum mechanics model of carbon nanotubes from atomistic perspective and analyses some structural behaviors of nanotubes. It is generally recognized that mechanical properties of nanotubes are dependent upon their structural details. The properties of nanotubes vary with the varying with the interatomic distance, angular orientation, radius of the tube and many such parameters. Based on such models one can analyses the variation of young's modulus, strength, deformation behavior, vibration behavior and thermal behavior. In this study some of the structural behaviors of the nanotubes are analyzed with the help of continuum mechanics models. Using the properties derived from the molecular mechanics model a Finite Element Analysis of carbon nanotubes is performed and results are verified. This study provides the insight on continuum mechanics modelling of nanotubes and hence the scope to study the effect of various parameters on some structural behavior of nanotubes.

Inferring the evolutionary stages of the internal structures of NGC 7538 S and IRS1 from chemistry

NASA Astrophysics Data System (ADS)

Feng, S.; Beuther, H.; Semenov, D.; Henning, Th.; Linz, H.; Mills, E. A. C.; Teague, R.

2016-09-01

Context. Radiative feedback of young (proto)stars and gas dynamics including gravitational collapse and outflows are important in high-mass star-forming regions (HMSFRs), for the reason that they may leave footprints on the gas density and temperature distributions, the velocity profile, and the chemical abundances. Aims: We unambiguously diagnose the detailed physical mechanisms and the evolutionary status of HMSFRs. Methods: We performed 0.4'' (~1000 AU) resolution observations at 1.37 mm towards two HMSFRs, NGC 7538 S and IRS1, using the Plateau de Bure Interferometre (PdBI). The observations covered abundant molecular lines, including tracers of gas column density, hot molecular cores, shocks, and complex organic molecules. We present a joint analysis of the 1.37 mm continuum emission and the line intensity of 15 molecular species (including 22 isotopologues). Assuming local thermal equilibrium (LTE), we derived molecular column densities and molecular abundances for each internal gas substructure that is spatially resolved. These derived quantities are compared with a suite of 1D gas-grain models. Results: NGC 7538 S is resolved into at least three dense gas condensations. Despite the comparable continuum intensity of these condensations, their differing molecular line emission is suggestive of an overall chemical evolutionary trend from the northeast to the southwest. Line emission from MM1 is consistent with a chemically evolved hot molecular core (HMC), whereas MM3 remains a prestellar candidate that only exhibits emission of lower-excitation lines. The condensation MM2, located between MM1 and MM3, shows an intermediate chemical evolutionary status. Since these three condensations are embedded within the same parent gas core, their differing chemical properties are most likely due to the different warm-up histories, rather than the different dynamic timescales. Despite remaining spatially unresolved, in IRS1 we detect abundant complex organic molecules (e.g. NH2CHO, CH3OH, HCOOCH3, CH3OCH3), indicating that IRS1 is the most chemically evolved HMC presented here. We observe a continuum that is dominated by absorption features with at least three strong emission lines, potentially from CH3OH. The CH3OH lines which are purely in emission have higher excitation than the ones being purely in absorption. Potential reasons for this difference are discussed. Conclusions: This is the first comprehensive comparison of observations of the two high-mass cores NGC 7538 S and IRS1 and a chemical model. We have found that different chemical evolutionary stages can coexist in the same natal gas core. Our achievement illustrates the strength of chemical analysis for understanding HMSFRs.

Pluto's Ultraviolet Airglow and Detection of Ions in the Upper Atmosphere

NASA Astrophysics Data System (ADS)

Steffl, A.; Young, L. A.; Kammer, J.; Gladstone, R.; Hinson, D. P.; Summers, M. E.; Strobel, D. F.; Stern, S. A.; Weaver, H. A., Jr.; Olkin, C.; Ennico Smith, K.

2017-12-01

In July 2015, the Alice ultraviolet spectrograph aboard the New Horizons spacecraft made numerous observations of Pluto and its atmosphere. We present here the far ultraviolet reflectance spectrum of Pluto and airglow emissions from its atmosphere. At wavelengths greater than 1400Å, Pluto's spectrum is dominated by sunlight reflected from the surface of the planet. Various hydrocarbon species such as C2H4 are detected in absorption of the solar continuum. Below 1400Å, Pluto's atmosphere is opaque and the surface cannot be detected. However, after carefully removing various sources of background light, we see extremely faint airglow emissions (<0.05 Rayleighs/Ångstrom) from Pluto's atmosphere. All of the emissions are produced by nitrogen in various forms: molecular, atomic, and singly ionized. The detection of N+ at 1086Å is the first, and thus far only, direct detection of ions in Pluto's atmosphere. This N+ emission line is produced primarily by dissociative photoionization of molecular N2 by solar EUV photons (energy > 34.7 eV; wavelength < 360Å). Notably absent from Pluto's spectrum are emission lines from argon at 1048 and 1067Å. We place upper limits on the amount of argon in Pluto's atmosphere above the tau=1 level (observed to be at 750km tangent altitude) that are significantly lower than pre-encounter atmospheric models.

ALMA 0.1-0.2 arcsec Resolution Imaging of the NGC 1068 Nucleus: Compact Dense Molecular Gas Emission at the Putative AGN Location

NASA Astrophysics Data System (ADS)

Imanishi, Masatoshi; Nakanishi, Kouichiro; Izumi, Takuma

2016-05-01

We present the results of our ALMA Cycle 2 high angular resolution (0.″1-0.″2) observations of the nuclear region of the nearby well-studied type-2 active galactic nucleus (AGN), NGC 1068, at HCN J = 3-2 and HCO+ J = 3-2 emission lines. For the first time, due to a higher angular resolution than previous studies, we clearly detected dense molecular gas emission at the putative AGN location, identified as a ˜1.1 mm (˜266 GHz) continuum emission peak, by separating this emission from brighter emission located at 0.″5-2.″0 on the eastern and western sides of the AGN. The estimated intrinsic molecular emission size and dense molecular mass, which are thought to be associated with the putative dusty molecular torus around an AGN, were ˜10 pc and ˜several × 105 M ⊙, respectively. HCN-to-HCO+ J = 3-2 flux ratios substantially higher than unity were found throughout the nuclear region of NGC 1068. The continuum emission displayed an elongated morphology along the direction of the radio jet located at the northern side of the AGN, as well as a weak spatially-resolved component at ˜2.″0 on the southwestern side of the AGN. The latter component most likely originated from star formation, with the estimated luminosity more than one order of magnitude lower than the luminosity of the central AGN. No vibrationally excited (v 2 = 1f) J = 3-2 emission lines were detected for HCN and HCO+ across the field of view.

A generalized Poisson solver for first-principles device simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bani-Hashemian, Mohammad Hossein; VandeVondele, Joost, E-mail: joost.vandevondele@mat.ethz.ch; Brück, Sascha

2016-01-28

Electronic structure calculations of atomistic systems based on density functional theory involve solving the Poisson equation. In this paper, we present a plane-wave based algorithm for solving the generalized Poisson equation subject to periodic or homogeneous Neumann conditions on the boundaries of the simulation cell and Dirichlet type conditions imposed at arbitrary subdomains. In this way, source, drain, and gate voltages can be imposed across atomistic models of electronic devices. Dirichlet conditions are enforced as constraints in a variational framework giving rise to a saddle point problem. The resulting system of equations is then solved using a stationary iterative methodmore » in which the generalized Poisson operator is preconditioned with the standard Laplace operator. The solver can make use of any sufficiently smooth function modelling the dielectric constant, including density dependent dielectric continuum models. For all the boundary conditions, consistent derivatives are available and molecular dynamics simulations can be performed. The convergence behaviour of the scheme is investigated and its capabilities are demonstrated.« less

Burning Graphene Layer-by-Layer

PubMed Central

Ermakov, Victor A.; Alaferdov, Andrei V.; Vaz, Alfredo R.; Perim, Eric; Autreto, Pedro A. S.; Paupitz, Ricardo; Galvao, Douglas S.; Moshkalev, Stanislav A.

2015-01-01

Graphene, in single layer or multi-layer forms, holds great promise for future electronics and high-temperature applications. Resistance to oxidation, an important property for high-temperature applications, has not yet been extensively investigated. Controlled thinning of multi-layer graphene (MLG), e.g., by plasma or laser processing is another challenge, since the existing methods produce non-uniform thinning or introduce undesirable defects in the basal plane. We report here that heating to extremely high temperatures (exceeding 2000 K) and controllable layer-by-layer burning (thinning) can be achieved by low-power laser processing of suspended high-quality MLG in air in “cold-wall” reactor configuration. In contrast, localized laser heating of supported samples results in non-uniform graphene burning at much higher rates. Fully atomistic molecular dynamics simulations were also performed to reveal details of oxidation mechanisms leading to uniform layer-by-layer graphene gasification. The extraordinary resistance of MLG to oxidation paves the way to novel high-temperature applications as continuum light source or scaffolding material. PMID:26100466

VizieR Online Data Catalog: NGC 7538 IRS 1-3 and IRS 9 sources (Mallick+, 2014)

NASA Astrophysics Data System (ADS)

Mallick, K. K.; Ojha, D. K.; Tamura, M.; Pandey, A. K.; Dib, S.; Ghosh, S. K.; Sunada, K.; Zinchenko, I.; Pirogov, L.; Tsujimoto, M.

2015-04-01

Deep NIR imaging observations of the NGC 7538 IRS 1-3 region (centred on RA2000=23:13:43, DE2000=+61:28:22) in J (λ=1.25um), H (λ=1.64um), and K (λ=2.21um) bands, and the NGC 7538 IRS 9 region (centred on RA2000=23:13:58, DE2000=+61:27:26) in H and K bands were obtained on 2005 August 19, using the Cooled Infrared Spectrograph and Camera for OHS (CISCO) mounted at the Cassegrain focus of the 8.2m Subaru telescope. Radio continuum observations were carried out using the Giant Metrewave Radio Telescope (GMRT) for the frequency bands 325MHz (2004 July 03), 610MHz (2004 September 18), and 1280MHz (2004 January 25). The H13CO+ (J=1-0) (formylium) molecular line (86.754GHz) observations were carried out on 2004 May 02 with the Nobeyama 45m radio telescope. (3 data files).

First Images of R Aquarii and Its Asymmetric H2O Shell

NASA Astrophysics Data System (ADS)

Ragland, S.; Le Coroller, H.; Pluzhnik, E.; Cotton, W. D.; Danchi, W. C.; Monnier, J. D.; Traub, W. A.; Willson, L. A.; Berger, J.-P.; Lacasse, M. G.

2008-05-01

We report imaging observations of the symbiotic long-period Mira variable R Aquarii (R Aqr) at near-infrared and radio wavelengths. The near-infrared observations were made with the IOTA imaging interferometer in three narrowband filters centered at 1.51, 1.64, and 1.78 μm, which sample mainly water, continuum, and water features, respectively. Our near-infrared fringe visibility and closure phase data are analyzed using three models. (1) A uniform disk model with wavelength-dependent sizes fails to fit the visibility data, and is inconsistent with the closure phase data. (2) A three-component model, consisting of a Mira star, water shell, and an off-axis point source, provide a good fit to all data. (3) A model generated by a constrained image reconstruction analysis provides more insight, suggesting that the water shell is highly nonuniform, i.e., clumpy. The VLBA observations of SiO masers in the outer molecular envelope show evidence of turbulence, with jetlike features containing velocity gradients.

What's Out There Making Us Sick?

PubMed Central

Genuis, Stephen J.

2012-01-01

Throughout the continuum of medical and scientific history, repeated evidence has confirmed that the main etiological determinants of disease are nutritional deficiency, toxicant exposures, genetic predisposition, infectious agents, and psychological dysfunction. Contemporary conventional medicine generally operates within a genetic predestination paradigm, attributing most chronic and degenerative illness to genomic factors, while incorporating pathogens and psychological disorder in specific situations. Toxicity and deficiency states often receive insufficient attention as common source causes of chronic disease in the developed world. Recent scientific evidence in health disciplines including molecular medicine, epigenetics, and environmental health sciences, however, reveal ineluctable evidence that deficiency and toxicity states feature prominently as common etiological determinants of contemporary ill-health. Incorporating evidence from historical and emerging science, it is evident that a reevaluation of conventional wisdom on the current construct of disease origins should be considered and that new knowledge should receive expeditious translation into clinical strategies for disease management and health promotion. An analysis of almost any scientific problem leads automatically to a study of its history.—Ernst Mayr PMID:22262979

Temperature distribution in a stellar atmosphere diagnostic basis

NASA Technical Reports Server (NTRS)

Jefferies, J. T.; Morrison, N. D.

1973-01-01

A stellar chromosphere is considered a region where the temperature increases outward and where the temperature structure of the gas controls the shape of the spectral lines. It is shown that lines which have collision-dominated source sink terms, like the Ca(+) and Mg(+) H and K lines, can be used to obtain the distribution of temperature with height from observed line profiles. Intrinsic emission lines and geometrical emission lines are found in spectral regions where the continuum is depressed. In visual regions, where the continuum is not depressed, emission core in absorption lines are attributed to reflections of intrinsic emission lines.

Do some x-ray stars have white dwarf companions

NASA Technical Reports Server (NTRS)

Mccollum, Bruce

1995-01-01

Some Be stars which are intermittent X-ray sources may have white dwarf companions rather than neutron stars. It is not possible to prove or rule out the existence of Be + WD systems using X-ray or optical data. However, the presence of a white dwarf could be established by the detection of its EUV continuum shortward of the Be star's continuum turnover at 100 A. Either the detection or the nondetection of Be + WD systems would have implications for models of Be star variability, models of Be binary system formation and evolution, and models of wind-fed accretion.

Do Some X-ray Stars Have White Dwarf Companions?

NASA Technical Reports Server (NTRS)

McCollum, Bruce

1995-01-01

Some Be stars which are intermittent C-ray sources may have white dwarf companions rather than neutron stars. It is not possible to prove or rule out the existence of Be+WD systems using X-ray or optical data. However, the presence of a white dwarf could be established by the detection of its EUV continuum shortward of the Be star's continuum turnover at 1OOOA. Either the detection or the nondetection of Be+WD systems would have implications for models of Be star variability, models of Be binary system formation and evolution, and models of wind-fed accretion.

The near-infrared broad emission line region of active galactic nuclei - II. The 1-μm continuum

NASA Astrophysics Data System (ADS)

Landt, Hermine; Elvis, Martin; Ward, Martin J.; Bentz, Misty C.; Korista, Kirk T.; Karovska, Margarita

2011-06-01

We use quasi-simultaneous near-infrared (near-IR) and optical spectroscopy from four observing runs to study the continuum around 1 μm in 23 well-known broad emission line active galactic nuclei (AGN). We show that, after correcting the optical spectra for host galaxy light, the AGN continuum around this wavelength can be approximated by the sum of mainly two emission components, a hot dust blackbody and an accretion disc. The accretion disc spectrum appears to dominate the flux at ˜ 1 μm, which allows us to derive a relation for estimating AGN black hole masses based on the near-IR virial product. This result also means that a near-IR reverberation programme can determine the AGN state independent of simultaneous optical spectroscopy. On average we derive hot dust blackbody temperatures of ˜1400 K, a value close to the sublimation temperature of silicate dust grains, and relatively low hot dust covering factors of ˜7 per cent. Our preliminary variability studies indicate that in most sources, the hot dust emission responds to changes in the accretion disc flux with the expected time lag; however, a few sources show a behaviour that can be attributed to dust destruction.

Correcting X-ray spectra obtained from the AXAF VETA-I mirror calibration for pileup, continuum, background and deadtime

NASA Technical Reports Server (NTRS)

Chartas, G.; Flanagan, K.; Hughes, J. P.; Kellogg, E. M.; Nguyen, D.; Zombek, M.; Joy, M.; Kolodziejezak, J.

1993-01-01

The VETA-I mirror was calibrated with the use of a collimated soft X-ray source produced by electron bombardment of various anode materials. The FWHM, effective area and encircled energy were measured with the use of proportional counters that were scanned with a set of circular apertures. The pulsers from the proportional counters were sent through a multichannel analyzer that produced a pulse height spectrum. In order to characterize the properties of the mirror at different discrete photon energies one desires to extract from the pulse height distribution only those photons that originated from the characteristic line emission of the X-ray target source. We have developed a code that fits a modeled spectrum to the observed X-ray data, extracts the counts that originated from the line emission, and estimates the error in these counts. The function that is fitted to the X-ray spectra includes a Prescott function for the resolution of the detector a second Prescott function for a pileup peak and a X-ray continuum function. The continuum component is determined by calculating the absorption of the target Bremsstrahlung through various filters, correcting for the reflectivity of the mirror and convolving with the detector response.

Correcting x ray spectra obtained from the AXAF VETA-I mirror calibration for pileup, continuum, background and deadtime

NASA Technical Reports Server (NTRS)

Chartas, G.; Flanagan, Kathy; Hughes, John P.; Kellogg, Edwin M.; Nguyen, D.; Zombeck, M.; Joy, M.; Kolodziejezak, J.

1992-01-01

The VETA-I mirror was calibrated with the use of a collimated soft X-ray source produced by electron bombardment of various anode materials. The FWHM, effective area and encircled energy were measured with the use of proportional counters that were scanned with a set of circular apertures. The pulsers from the proportional counters were sent through a multichannel analyzer that produced a pulse height spectrum. In order to characterize the properties of the mirror at different discrete photon energies one desires to extract from the pulse height distribution only those photons that originated from the characteristic line emission of the X-ray target source. We have developed a code that fits a modeled spectrum to the observed X-ray data, extracts the counts that originated from the line emission, and estimates the error in these counts. The function that is fitted to the X-ray spectra includes a Prescott function for the resolution of the detector a second Prescott function for a pileup peak and a X-ray continuum function. The continuum component is determined by calculating the absorption of the target Bremsstrahlung through various filters correcting for the reflectivity of the mirror and convolving with the detector response.

The high velocity symbiotic star AG Draconis after its 1980 outburst

NASA Technical Reports Server (NTRS)

Viotti, R.; Altamore, A.; Baratta, G. B.; Cassatella, A.; Friedjung, M.; Giangrande, A.; Ponz, D.; Ricciardi, O.

1982-01-01

High and low resolution spectra of AG Dra taken in 1981 are analyzed. The UV spectrum of AG Dra is characterized by prominent high ionization emission lines superimposed on a strong continuum. At high resolution, several intense absorption lines of interstellar origin are seen, in spite of the low interstellar extinction. A similar situation is displayed by the high galactic latitude sd0 stars. The radial velocity difference between the emission lines and the i.s. lines is about -105 Km/sec in agreement with the optical observations. The He II 1640 A line appears much stronger than in other symbiotic stars and suggests the presence of a hot source which is variable according to the activity of the star. The line also exhibits broad emission wings which could be formed in a rotating disk. The NV resonance doublet displays a P Cygni profile and is probably formed in a warm wind. Two components in the UV continuum are identified: a steep component dominating the far UV probably associated with the hot source, and a flatter continuum in the near UV which cannot be accounted for by f-f and f-b emission alone, but which is probably emitted by an optically thick region or disk.

Broad band nonlinear optical absorption measurements of the laser dye IR26 using white light continuum Z-scan

NASA Astrophysics Data System (ADS)

Dey, Soumyodeep; Bongu, Sudhakara Reddy; Bisht, Prem Ballabh

2017-03-01

We study the nonlinear optical response of a standard dye IR26 using the Z-scan technique, but with the white light continuum. The continuum source of wavelength from 450 nm to 1650 nm has been generated from the photonic crystal fiber on pumping with 772 nm of Ti:Sapphire oscillator. The use of broadband incident pulse enables us to probe saturable absorption (SA) and reverse saturable absorption (RSA) over the large spectral range with a single Z-scan measurement. The system shows SA in the resonant region while it turns to RSA in the non-resonant regions. The low saturation intensity of the dye can be explained based on the simultaneous excitation from ground states to various higher energy levels with the help of composite energy level diagram. The cumulative effects of excited state absorption and thermal induced nonlinear optical effects are responsible for the observed RSA.

Broad-band properties of the CfA Seyfert galaxies. III - Ultraviolet variability

NASA Technical Reports Server (NTRS)

Edelson, R. A.; Pike, G. F.; Krolik, J. H.

1990-01-01

A total of 657 archived IUE spectra are used to study the UV variability properties of six members of the CfA Seyfert I galaxy sample. All show strong evidence for continuum and line variations and a tendency for less luminous objects to be more strongly variable. Most objects show a clear correlation at zero lag between UV spectral index and luminosity, evidence that the variable component is an accretion disk around a black hole which is systematically smaller in less luminous sources. No correlation is seen between the continuum luminosity and equivalent width of the C IV, Mg II, and semiforbidden C III emission lines when the entire sample is examined, but a clear anticorrelation is present when only repeated observations of individual objects are considered. This is due to a combination of light-travel time effects in the broad-line region and the nonlinear responses of lines to continuum fluctuations.

Effective Particle Size From Molecular Dynamics Simulations in Fluids

DOE PAGES

Ju, Jianwei; Welch, Paul Michael Jr.; Rasmussen, Kim Orskov; ...

2017-12-08

Here, we report molecular dynamics simulations designed to investigate the effective size of colloidal particles suspended in a fluid in the vicinity of a rigid wall where all interactions are defined by smooth atomic potential functions. These simulations are used to assess how the behavior of this system at the atomistic length scale compares to continuum mechanics models. In order to determine the effective size of the particles, we calculate the solvent forces on spherical particles of different radii as a function of different positions near and overlapping with the atomistically defined wall and compare them to continuum models. Thismore » procedure also then determines the effective position of the wall. Our analysis is based solely on forces that the particles sense, ensuring self-consistency of the method. The simulations were carried out using both Weeks–Chandler–Andersen and modified Lennard-Jones (LJ) potentials to identify the different contributions of simple repulsion and van der Waals attractive forces. Upon correction for behavior arising the discreteness of the atomic system, the underlying continuum physics analysis appeared to be correct down to much less than the particle radius. For both particle types, the effective radius was found to be ~0.75σ, where σ defines the length scale of the force interaction (the LJ diameter). The effective “hydrodynamic” radii determined by this means are distinct from commonly assumed values of 0.5σ and 1.0σ, but agree with a value developed from the atomistic analysis of the viscosity of such systems.« less

Effective Particle Size From Molecular Dynamics Simulations in Fluids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ju, Jianwei; Welch, Paul Michael Jr.; Rasmussen, Kim Orskov

Here, we report molecular dynamics simulations designed to investigate the effective size of colloidal particles suspended in a fluid in the vicinity of a rigid wall where all interactions are defined by smooth atomic potential functions. These simulations are used to assess how the behavior of this system at the atomistic length scale compares to continuum mechanics models. In order to determine the effective size of the particles, we calculate the solvent forces on spherical particles of different radii as a function of different positions near and overlapping with the atomistically defined wall and compare them to continuum models. Thismore » procedure also then determines the effective position of the wall. Our analysis is based solely on forces that the particles sense, ensuring self-consistency of the method. The simulations were carried out using both Weeks–Chandler–Andersen and modified Lennard-Jones (LJ) potentials to identify the different contributions of simple repulsion and van der Waals attractive forces. Upon correction for behavior arising the discreteness of the atomic system, the underlying continuum physics analysis appeared to be correct down to much less than the particle radius. For both particle types, the effective radius was found to be ~0.75σ, where σ defines the length scale of the force interaction (the LJ diameter). The effective “hydrodynamic” radii determined by this means are distinct from commonly assumed values of 0.5σ and 1.0σ, but agree with a value developed from the atomistic analysis of the viscosity of such systems.« less

Anomalous vibrational properties in the continuum limit of glasses

NASA Astrophysics Data System (ADS)

Shimada, Masanari; Mizuno, Hideyuki; Ikeda, Atsushi

2018-02-01

The low-temperature thermal properties of glasses are anomalous with respect to those of crystals. These thermal anomalies indicate that the low-frequency vibrational properties of glasses differ from those of crystals. Recent studies revealed that, in the simplest model of glasses, i.e., the harmonic potential system, phonon modes coexist with soft localized modes in the low-frequency (continuum) limit. However, the nature of low-frequency vibrational modes of more realistic models is still controversial. In the present work, we study the Lennard-Jones (LJ) system using large-scale molecular-dynamics (MD) simulation and establish that the vibrational property of the LJ glass converges to coexistence of the phonon modes and the soft localized modes in the continuum limit as in the case of the harmonic potential system. Importantly, we find that the low-frequency vibrations are rather sensitive to the numerical scheme of potential truncation, which is usually implemented in the MD simulation, and this is the reason why contradictory arguments have been reported by previous works. We also discuss the physical origin of this sensitiveness by means of a linear stability analysis.

THE REDSHIFT DISTRIBUTION OF DUSTY STAR-FORMING GALAXIES FROM THE SPT SURVEY

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strandet, M. L.; Weiss, A.; Vieira, J. D.

2016-05-10

We use the Atacama Large Millimeter/submillimeter Array (ALMA) in Cycle 1 to determine spectroscopic redshifts of high-redshift dusty star-forming galaxies (DSFGs) selected by their 1.4 mm continuum emission in the South Pole Telescope (SPT) survey. We present ALMA 3 mm spectral scans between 84 and 114 GHz for 15 galaxies and targeted ALMA 1 mm observations for an additional eight sources. Our observations yield 30 new line detections from CO, [C i], [N ii], H{sub 2}O and NH{sub 3}. We further present Atacama Pathfinder Experiment [C ii] and CO mid- J observations for seven sources for which only a singlemore » line was detected in spectral-scan data from ALMA Cycle 0 or Cycle 1. We combine the new observations with previously published and new millimeter/submillimeter line and photometric data of the SPT-selected DSFGs to study their redshift distribution. The combined data yield 39 spectroscopic redshifts from molecular lines, a success rate of >85%. Our sample represents the largest data set of its kind today and has the highest spectroscopic completeness among all redshift surveys of high- z DSFGs. The median of the redshift distribution is z = 3.9 ± 0.4, and the highest-redshift source in our sample is at z = 5.8. We discuss how the selection of our sources affects the redshift distribution, focusing on source brightness, selection wavelength, and strong gravitational lensing. We correct for the effect of gravitational lensing and find the redshift distribution for 1.4 mm selected sources with a median redshift of z = 3.1 ± 0.3. Comparing to redshift distributions selected at shorter wavelengths from the literature, we show that selection wavelength affects the shape of the redshift distribution.« less

The Redshift Distribution of Dusty Star-forming Galaxies from the SPT Survey

NASA Astrophysics Data System (ADS)

Strandet, M. L.; Weiss, A.; Vieira, J. D.; de Breuck, C.; Aguirre, J. E.; Aravena, M.; Ashby, M. L. N.; Béthermin, M.; Bradford, C. M.; Carlstrom, J. E.; Chapman, S. C.; Crawford, T. M.; Everett, W.; Fassnacht, C. D.; Furstenau, R. M.; Gonzalez, A. H.; Greve, T. R.; Gullberg, B.; Hezaveh, Y.; Kamenetzky, J. R.; Litke, K.; Ma, J.; Malkan, M.; Marrone, D. P.; Menten, K. M.; Murphy, E. J.; Nadolski, A.; Rotermund, K. M.; Spilker, J. S.; Stark, A. A.; Welikala, N.

2016-05-01

We use the Atacama Large Millimeter/submillimeter Array (ALMA) in Cycle 1 to determine spectroscopic redshifts of high-redshift dusty star-forming galaxies (DSFGs) selected by their 1.4 mm continuum emission in the South Pole Telescope (SPT) survey. We present ALMA 3 mm spectral scans between 84 and 114 GHz for 15 galaxies and targeted ALMA 1 mm observations for an additional eight sources. Our observations yield 30 new line detections from CO, [C I], [N II], H2O and NH3. We further present Atacama Pathfinder Experiment [C II] and CO mid-J observations for seven sources for which only a single line was detected in spectral-scan data from ALMA Cycle 0 or Cycle 1. We combine the new observations with previously published and new millimeter/submillimeter line and photometric data of the SPT-selected DSFGs to study their redshift distribution. The combined data yield 39 spectroscopic redshifts from molecular lines, a success rate of >85%. Our sample represents the largest data set of its kind today and has the highest spectroscopic completeness among all redshift surveys of high-z DSFGs. The median of the redshift distribution is z = 3.9 ± 0.4, and the highest-redshift source in our sample is at z = 5.8. We discuss how the selection of our sources affects the redshift distribution, focusing on source brightness, selection wavelength, and strong gravitational lensing. We correct for the effect of gravitational lensing and find the redshift distribution for 1.4 mm selected sources with a median redshift of z = 3.1 ± 0.3. Comparing to redshift distributions selected at shorter wavelengths from the literature, we show that selection wavelength affects the shape of the redshift distribution.

Ionic Channels as Natural Nanodevices

DTIC Science & Technology

2006-05-01

introduce the numerical techniques required to simulate charge transport in ion channels. [1] Using Poisson- Nernst -Planck-type (PNP) equations ...Eisenberg. 2003. Ionic diffusion through protein channels: from molecular description to continuum equations . Nanotech 2003, 3: 439-442. 4...Nadler, B., Schuss, Z., Singer, A., and R. S. Eisenberg. 2004. Ionic diffusion through confined geometries: from Langevin equations to partial

The Fragile X Continuum: New Advances and Perspectives

ERIC Educational Resources Information Center

Cornish, K.; Turk, J.; Hagerman, R.

2008-01-01

Fragile X syndrome is the world's most common hereditary cause of intellectual disability in men and to a lesser extent in women. The disorder is caused by the silencing of a single gene on the X chromosome, the Fragile X Mental Retardation Gene-1. A substantial body of research across the disciplines of molecular genetics, child psychiatry and…

Recent theoretical chemical dynamics at Rochester in the paths of Joseph O. Hirschfelder

NASA Technical Reports Server (NTRS)

George, T. F.; Lam, K.-S.; Bhattacharyya, D. K.; Hutchinson, M.; Zimmerman, I. H.; Devries, P. L.; Yuan, J.-M.

1982-01-01

A review of recent theoretical studies of gas-phase molecular rate processes, including various effects of laser radiation, is presented in the context of the extensive and influential work of Joseph O. Hirschfelder during the past half-century. The topics addressed are energy transfer, chemical reactions, unimolecular dissociation, transition states, and bound-continuum interactions.

RXTE Observation of the Tycho Supernova Remnant

NASA Technical Reports Server (NTRS)

The, Lih-Sin

1998-01-01

SN1006 [4] and Cas A [1, 9] supernova remnants have been shown convincingly to have a hard X-ray power-law continuum. This continuum is thought to be the synchrotron radiation from accelerated electrons of approx. 100 TeV at the shock fronts. Our goal of AO2 RXTE observation is to detect the hard X-ray continuum and to determine the nature of the continuum from Tycho SNR. A detection of a power-law continuum from Tycho SNR can strongly argue for SNRs are the source of cosmic rays with the first order Fermi acceleration as the energizing process. We report the results of our AO2 RXTE 1 x 10(exp 5) sec observation of Tycho SNR. We detect two components of the X-ray spectrum from Tycho SNR both at better than 3 omega confidence. The best two component models are: bremsstrahlung (kT=2.67 +/- 0.13 keV) + bremsstrahlung (kT=7.07 +/- 2.21/1.72 keV) or bremsstrahlung (kT=2.36 +/- 0.21/0.57 keV) + power-law (gamma=2.58 +/- 0.12/0.09 ). This result is an improvement compaxed with the previous most sensitive X-ray measurements by Ginga which shows Tycho's observed X-ray continuum requires a two-component model to yield acceptable fits with the hard component parameters being highly uncertain. Our RXTE measurements constrain all parameter within 3o, ranges. However, we cannot yet distinguish between thermal and nonthermal models for the hard component. In the followings, we describe what we accomplished in the period covered by the grant proposal.

Dense CO in Mrk 71-A: Superwind Suppressed in a Young Super Star Cluster

NASA Astrophysics Data System (ADS)

Oey, M. S.; Herrera, C. N.; Silich, Sergiy; Reiter, Megan; James, Bethan L.; Jaskot, A. E.; Micheva, Genoveva

2017-11-01

We report the detection of CO(J=2-1) coincident with the super star cluster (SSC) Mrk 71-A in the nearby Green Pea analog galaxy, NGC 2366. Our observations with the Northern Extended Millimeter Array reveal a compact, ˜7 pc, molecular cloud whose mass ({10}5 {M}⊙ ) is similar to that of the SSC, consistent with a high star formation efficiency, on the order of 0.5. There are two spatially distinct components separated by 11 {km} {{{s}}}-1. If expanding, these could be due to momentum-driven stellar wind feedback. Alternatively, we may be seeing remnants of the infalling, colliding clouds responsible for triggering the SSC formation. The kinematics are also consistent with a virialized system. These extreme, high-density, star-forming conditions inhibit energy-driven feedback; the co-spatial existence of a massive, molecular cloud with the SSC supports this scenario, and we quantitatively confirm that any wind-driven feedback in Mrk 71-A is momentum-driven, rather than energy-driven. Since Mrk 71-A is a candidate Lyman continuum emitter, this implies that energy-driven superwinds may not be a necessary condition for the escape of ionizing radiation. In addition, the detection of nebular continuum emission yields an accurate astrometric position for the Mrk 71-A. We also detect four other massive molecular clouds in this giant star-forming complex.