Kinetic Monte Carlo method for simulating astrochemical kinetics: Hydrogen chemistry in diffuse clouds

We perform numerical simulations of the molecular hydrogen production on the surface of interstellar dust grains and its dissociation by the ultraviolet background in conditions typical for the interstellar medium. The kinetic version of the Monte Carlo method is used for the modeling of the catalytic chemical reactions on the surface of the dust fraction and in the surrounding medium. Our simulations show the importance of the interstellar dust particles for hydrogen chemistry in diffuse molecular clouds.     

Monte Carlo simulation of temperature fluctuations in interstellar iron grains

The Monte Carlo technique is used to simulate the temperature fluctuations in interstellar iron grains exposed to a particular radiation field. It is found that iron grains attain time-averaged temperatures almost an order of magnitude greater than dielectrics and that their temperatures may fluctuate by as much as 100 K. The effect that this will have on the catalytic formation of molecular hydrogen is examined. It is also found that small metallic grains are unlikely candidates for explaining the extended red emission observed in many reflection nebulae.     

Molecular hydrogen in intercloud medium

We discuss the formation of molecular hydrogen on the surfaces of grains in a hot intercloud medium, by the process of chemisorption of hydrogen atoms on graphite grains. It is suggested that the molecular hydrogen observed towards stars with low reddening, may be located in the intercloud medium towards these stars. A comparison of the observed population distributions of H₂ with the theoretical calculations shows that the observations are in the main consistent with a gas kinetic-temperature 8000 K and densities about 0.1 to 1 cm^–3, parameters which are appropriate to the intercloud phase of the two phase model of the interstellar medium.Tata Institute of Fundamental Research, Bombay, India     

A new data structure for accelerating kinetic Monte Carlo method

The kinetic Monte Carlo simulation is a rigorous numerical approach to study the chemistry on dust grains in cold dense interstellar clouds. By tracking every single reaction in chemical networks step by step, this approach produces more precise results than other approaches but takes too much computing time. Here we present a method of a new data structure, which is applicable to any physical conditions and chemical networks, to save computing time for the Monte Carlo algorithm. Using the improved structure,the calculating time is reduced by 80 percent compared with the linear structure when applied to the osu-2008 chemical network at 10K. We investigate the effect of the encounter desorption in cold cores using the kinetic Monte Carlo model with an accelerating data structure. We found that the encounter desorption remarkably decreases the abundance of grain-surface H_2 but slightly influences the abundances of other species on the grain.     

The effect of grain size distribution on H2 formation rate in the interstellar medium

The formation of molecular hydrogen  (H₂)  in the interstellar medium takes place on the surfaces of dust grains. Hydrogen molecules play a role in gas-phase reactions that produce other molecules, some of which serve as coolants during gravitational collapse and star formation. Thus, the evaluation of the production rate of hydrogen molecules and its dependence on the physical conditions in the cloud are of great importance. Interstellar dust grains exhibit a broad size distribution in which the small grains capture most of the surface area. Recent studies have shown that the production efficiency strongly depends on the grain composition and temperature as well as on its size. In this paper, we present a formula that provides the total production rate of  H₂  per unit volume in the cloud, taking into account the grain composition and temperature as well as the grain size distribution. The formula agrees very well with the master equation results. It shows that for a physically relevant range of grain temperatures, the production rate of  H₂  is significantly enhanced due to their broad size distribution.     

Chemical effects of irregular interstellar oxide grains

The importance of chemically-active geometrical surface sites on the surfaces of interstellar oxide grains is discussed in terms of their catalytic behaviour in molecular formation. Surface features — such as steps and corners — are considered in detail, and the binding energies of the hydrogen atom and the proton at these sites are estimated. It appears likely that chemical effects of interstellar oxide grains are located not only at point defects discussed elsewhere, but also at these geometrical surface features. Adsorbed surface species, surface reaction schemes, and the possible effects of grain impurities are briefly considered.     

Interstellar catalysis

Although it is generally accepted that most, if not all, of the molecular hydrogen in interstellar space is formed through recombination reactions on grains, the exact mechanism by which this is accomplished is far from certain. In the past, great emphasis had been placed on the physical adsorption of H atoms on cold dielectric grains and their subsequent recombination and desorption as H₂ molecules. However, a careful re-examination of the problem leads us to believe that a rate coefficient ofk10^–17 cm³ s^–1—the value usually quoted in the literature—is a very strong overestimate. The same thing can be said for the recombination of H atoms on graphite grains. Since two-body gas phase reactions are not sufficient by themselves to account for the observed abundances of H₂, an alternate mechanism must exist. It is suggested that the chemisorption of hydrogen on transition metal grains may be just that formation mechanism. After separating the adsorption rate equations from those of desorption and using experimentally determined parameters, it is shown that transition metal grains can successfully catalyze as much H₂ as the theoretical maximum predicted for cold ice grains, even though metal grains are probably less than 10% as abundant (by mass) than dielectrics.     

尘埃消光对伽玛射线暴余辉的影响

为了研究尘埃消光对伽玛射线暴余辉的影响,基于严格的Mie理论和最新的星际尘埃光学性质,进行了高精度的数值计算,并分析具有不同物理参数的尘埃所产生的消光曲线.结果表明,介质密度和金属丰度是决定消光总量的主要物理参数,而尘埃颗粒大小的分布则是产生不同消光曲线轮廓的重要物理参数.如果尘埃颗粒相互聚集形成导致尺度增大,将产生较平或者较灰的消光曲线,同时绝对总量将减少;相反,如果尘埃颗粒由于某种原因发生离解导致尺度变小,将产生较陡的消光曲线,同时消光总量将增加.这些结果将对理解光学暗暴的形成机制提供重要的启示.     

Effect of Dust Extinction on Gamma-ray Burst Afterglows

In order to study the effect of dust extinction on the afterglow of gamma-ray bursts (GRBs), we carry out numerical calculations with high precision based on the rigorous Mie theory and the latest optical properties of interstellar dust grains, and analyze the different extinction curves produced by dust grains with different physical parameters. Our results indicate that the absolute extinction quantity is substantially determined by the medium density and metallicity. However, the shape of the extinction curve is mainly determined by the size distribution of the dust grains. If the dust grains aggregate to form larger ones, they will cause a flatter or grayer extinction curve with lower extinction quantity. On the contrary, if the dust grains are disassociated to smaller ones due to some uncertain processes, they will cause a steeper extinction curve with larger amount of extinction. These results might provide an important insight into understanding the origin of the optically dark GRBs.     

Influence of wall impacts on the Ulysses dust detector on understanding the interstellar dust flux

The Ulysses spacecraft orbits the Sun on a highly inclined orbit, and the impact ionization dust detector on board continuously measures interstellar dust grains with masses up to , penetrating deep into the Solar System. The flow direction is close to the mean apex of the Sun's motion through the local interstellar cloud (LIC), and the grains act as tracers of the physical conditions in the LIC. Previous analysis gave a velocity dispersion of up to 40^° for the interstellar grains. We partially re-analyzed the Ulysses interstellar dust data set, taking into account the detector's inner side walls. As the side walls have a sensitivity for dust impact detection almost identical to that of the instrument's target area, wall impactors must be taken into account for estimating the intrinsic velocity dispersion of the interstellar impactors and the interstellar dust flux value. Neglect of the sensor side walls overestimates the interstellar dust stream velocity dispersion by about 30% and the interstellar dust flux by about 20%.     

Magnetically enhanced coagulation of very small iron grains

Laboratory experiments, in which very small (approximately 20 nm) grains are produced in the presence of a magnetic field on the order of 100 Gauss in a low-pressure hydrogen atmosphere, have demonstrated that such smokes can become permanently magnetized. We show that magnetization results in an enormous enhancement in the coagulation efficiency of such materials even in the absence of external magnetic fields. Small iron grains should have been produced in the solar nebula by thermal processing of preexisting interstellar grains. If such processing occurred via high-energy electromagnetic events then the resultant magnetized grains could have triggered the formation of centimeter- to meter-sized protoplanetessimals by acting as "nets" capable of sweeping up nonconductive silicates suspended in the gas. It is possible that the presence of conductive fractal aggregates observed in modern-day protostellar disks could be explained by the enhanced coagulation efficiency of very small magnetized iron particles.     

Molecular hydrogen formation on porous dust grains

Recent laboratory experiments on interstellar dust analogues have shown that H₂ formation on dust-grain surfaces is efficient in a range of grain temperatures below 20 K. These results indicate that surface processes may account for the observed H₂ abundance in cold diffuse and dense clouds. However, high abundances of H₂ have also been observed in warmer clouds, including photon-dominated regions (PDRs), where grain temperatures may reach 50 K, making the surface processes extremely inefficient. It was suggested that this apparent discrepancy can be resolved by chemisorption sites. However, recent experiments indicate that chemisorption processes may not be efficient at PDR temperatures. Here we consider the effect of grain porosity on H₂ formation, and analyse it using a rate-equation model. It is found that porosity extends the efficiency of the recombination process to higher temperatures. This is because H atoms that desorb from the internal surfaces of the pores may re-adsorb many times and thus stay longer on the surface. However, this porosity-driven extension may enable efficient H₂ formation in PDRs only if porosity also contributes to significant cooling of the grains, compared to non-porous grains.     

The inventory of interstellar materials available for the formation of the solar system

Tremendous progress has been made in the field of interstellar dust in recent years through the use of telescopic observations, theoretical studies, laboratory studies of analogs, and the study of actual interstellar samples found in meteorites. It is increasingly clear that the interstellar medium (ISM) contains an enormous diversity of materials created by a wide range of chemical and physical processes. This understanding is a far cry from the picture of interstellar materials held as recently as two decades ago, a picture which incorporated only a few generic types of grains and few molecules. In this paper, I attempt to review some of our current knowledge of the more abundant materials thought to exist in the ISM. The review concentrates on matter in interstellar dense molecular clouds since it is the materials in these environments from which new stars and planetary systems are formed. However, some discussion is reserved for materials in circumstellar environments and in the diffuse ISM. The paper also focuses largely on solid materials as opposed to gases since solids contain a major fraction of the heavier elements in clouds and because solids are most likely to survive incorporation into new planetary systems in identifiable form. The paper concludes with a discussion of some of the implications resulting from the recent growth of our knowledge about interstellar materials and also considers a number of areas in which future work might be expected to yield important results.     

Asymptotic orbits and terminations of families in the Copenhagen problem

The physico-chemical origin of the hydrogenated carbon clusters (cumulenes, PAHs, graphite or amorphous carbon) in space is still an open question. We have worked out a numerical simulation code in order to build up planar (graphite-like) carbon clusters. We assume that hydrogen atoms can fix on the carbon skeleton following a random process allowing forH ₂ formation. The structures we have found are very complex. In a given cluster, several molecular entities can simultaneously be present: (sp ²) carbon chains, rings or compact formations (aromatic structures or small PAHs). We argue that these very contorted hydrogenated structures could be ubiquitous in the interstellar medium, in carbon-rich circumstellar regions and PNe.     

Clumping of Interstellar grains during formation of the primitive solar nebula

The author has previously shown that a considerable amount of clumping of interstellar grains is likely to take place during the free-fall collapse phase of an interstellar cloud which is forming the primitive solar nebula, with the assumption of sonic turbulence in the gas. The original estimate involved the crude assumption of hierarchal amalgamation of the grains upon collision. A Monte Carlo simulation of this process confirmed the general features of the results, but it was further found that the introduction of a low sticking probability reduced the size of the lumps quite significantly. A more realistic calculation was therefore carried out in which it was assumed that clumps of grains would tend to stick together if their collisions were approximately head-on, but that they would tend to fragment into smaller pieces if the collisions were more tangential. For typical values of the amalgamation parameter, this tends to spread the mass of the interstellar grains over a wide range of clump sizes, ranging from individual grains to objects in the millimeter or centimeter size.     

Diffuse interstellar band formation in dense clouds

Measurements of the strengths of the diffuse interstellar bands at 4430, 5780 and 5797 Å show that the bands tend to be week with respect to extinction in dense interstellar clouds. Data on 10 stars in the ? Ophiuchi cloud complex show further that the diffuse band-producing efficiency of the grains decreases systematically with increasing grain size. It is concluded that the diffuse bands are not formed in the mantles which accrete on the grains in interstellar clouds, but that they could be produced in the cores of grains or in some molecular species.     

Experimental investigations of astronomically important interstellar silicates

In this paper methods and results of laboratory experiments for the investigation of the silicate component of interstellar dust are reviewed. In Section 2 basic properties expected for astronomically important interstellar silicates (AIIS) are discussed. Chemical constraints coming from the abundance of elements, from the depletion in the interstellar gas and from theoretical calculations of the condensation processes point to magnesium silicates. Some basic structural properties of interstellar silicates, the expected high degree of lattice disorder and spectral features expected for interstellar silicate grains are discussed. In Section 3 a review on laboratory investigations of AIIS is given. Physical and chemical methods for producing amorphous silicates are summarized. Important measurements of optical data for AIIS are listed. Spectral characteristics of amorphous silicates produced in order to simulate the interstellar dust silicates are discussed. From the comparison of the observed MIR silicate bands with those of the experimentally produced silicates it is concluded that at least two types of dust silicates exist in interstellar space: molecular-cloud silicate (suggested to be of pyroxene-type) and late-type star silicate (suggested to be of olivine-type). The mass absorption coefficient at the 10 m peak of both types of silicate grains amounts to 3000 cm² g^–1 and the ratio of 20 to 10 m peaks amounts to about 0.5. Finally, open questions in connection with laboratory experiments are mentioned and recommendations for future experiments are given.Paper presented at a Workshop on The Role of Dust in Dense Regions of Interstellar Matter, held at Georgenthal, G.D.R., in March 1986.     

DuneXpress

The DuneXpress observatory will characterize interstellar and interplanetary dust in-situ, in order to provide crucial information not achievable with remote sensing astronomical methods. Galactic interstellar dust constitutes the solid phase of matter from which stars and planetary systems form. Interplanetary dust, from comets and asteroids, represents remnant material from bodies at different stages of early solar system evolution. Thus, studies of interstellar and interplanetary dust with DuneXpress in Earth orbit will provide a comparison between the composition of the interstellar medium and primitive planetary objects. Hence DuneXpress will provide insights into the physical conditions during planetary system formation. This comparison of interstellar and interplanetary dust addresses directly themes of highest priority in astrophysics and solar system science, which are described in ESA’s Cosmic Vision. The discoveries of interstellar dust in the outer and inner solar system during the last decade suggest an innovative approach to the characterization of cosmic dust. DuneXpress establishes the next logical step beyond NASA’s Stardust mission, with four major advancements in cosmic dust research: (1) analysis of the elemental and isotopic composition of individual interstellar grains passing through the solar system, (2) determination of the size distribution of interstellar dust at 1 AU from 10^− 14 to 10^− 9 g, (3) characterization of the interstellar dust flow through the planetary system, (4) establish the interrelation of interplanetary dust with comets and asteroids. Additionally, in supporting the dust science objectives, DuneXpress will characterize dust charging in the solar wind and in the Earth’s magnetotail. The science payload consists of two dust telescopes of a total of 0.1 m² sensitive area, three dust cameras totaling 0.4 m² sensitive area, and a nano-dust detector. The dust telescopes measure high-resolution mass spectra of both positive and negative ions released upon impact of dust particles. The dust cameras employ different detection methods and are optimized for (1) large area impact detection and trajectory analysis of submicron sized and larger dust grains, (2) the determination of physical properties, such as flux, mass, speed, and electrical charge. A nano-dust detector searches for nanometer-sized dust particles in interplanetary space. A plasma monitor supports the dust charge measurements, thereby, providing additional information on the dust particles. About 1,000 grains are expected to be recorded by this payload every year, with 20% of these grains providing elemental composition. During the mission submicron to micron-sized interstellar grains are expected to be recorded in statistically significant numbers. DuneXpress will open a new window to dusty universe that will provide unprecedented information on cosmic dust and on the objects from which it is derived.     

Accelerator measurement of NaI response to medium energy neutrons and application to a Satellite-Borne Spectrometer

We report on the response of a prototype detector to medium energy neutrons. The neutrons were produced by n-p scattering of a neutron beam on a hydrogen target. The measurements provide unique data on the efficiency and response of large NaI scintillators to neutrons in the energy range 36–709 MeV. We apply the results to the high-energy mode of the Gamma-Ray Spectrometer (GRS) on the Solar Maximum Mission satellite by estimating its efficiency for neutron detection. This estimate is compared to earlier Monte Carlo calculations of the GRS efficiency.     

A modified Oort model of an ensemble of molecular clouds in a disk galaxy

We develop a three-dimensional numerical model for an ensemble of molecular clouds moving in the fixed gravitational potential of a galaxy. This scheme is a modification of the widely known model of Oort and includes different processes of coagulation and fragmentation of clouds under pairwise collisions, interaction of clouds with the diffuse interstellar medium, and also feedback: the breaking up of clouds into small fragments under the action of stars arising in them. This model makes it possible to study the influence of various parameters of both the galaxy itself and the ensemble of molecular clouds on the process of large-scale star formation connected with giant molecular clouds and on the temporal changes of the global structure of the interstellar medium. We give as an example a computation of the evolution of the energy characteristics of an ensemble of molecular clouds in a spiral galaxy.Translated fromAstrofizika, Vol. 37, No. 4, 1994.