A&A 418, 1021-1034 (2004)
DOI: 10.1051/0004-6361:20034476
S. D. Doty 1 - F. L. Schöier 2,3 - E. F. van Dishoeck 3
1 - Department of Physics and Astronomy,
Denison University, Granville, OH 43023, USA
2 -
Stockholm Observatory,
AlbaNova, 10691 Stockholm,
Sweden
3 -
Leiden Observatory, PO Box 9513,
2300 RA Leiden, The Netherlands
Received 8 October 2003 / Accepted 29 January 2004
Abstract
We present detailed gas-phase chemical models for the
envelope of the low-mass star-forming region IRAS 16293-2422. By
considering both time- and space-dependent chemistry, these models
are used to study both the physical structure proposed by Schöier
et al. (2002), as well as the chemical
evolution of this region. A new feature of our study is the use of
a detailed, self-consistent radiative transfer model to translate
the model abundances into line strengths and compare them directly with
observations of a total of 76 transitions for 18 chemical species,
and their isotopes. The model can reproduce many of the line
strengths observed within 50%.
The best fit is for times
in the range of
yrs and requires
only minor modifications to our model for the high-mass star-forming
region AFGL 2591. The ionization rate for the source may be higher than
previously expected - either due to an enhanced cosmic-ray
ionization rate, or, more probably, to the presence of X-ray induced
ionization from the center. A significant fraction of the CO is found
to desorb in the temperature range of 15-40 K; below this temperature
90% or more of the CO is frozen out. The inability of the
model to explain the HCS+, C2H, and OCS abundances suggests the importance of
further laboratory studies of basic reaction rates. Finally,
predictions of the abundances and spatial distributions
of other species which could be observed by future
facilities (e.g. Herschel-HIFI, SOFIA, millimeter arrays) are
provided.
Key words: stars: formation - stars: individual: IRAS 16293-2422 - ISM: molecules
Rapid advances in both observational and modeling capabilities allow
much more quantitative studies of the chemistry in YSO envelopes than
was possible even a few years ago. Several different steps can be
distinguished (see Fig. 1). Thanks to the advent
of large-format bolometer arrays, most studies nowadays start with an
analysis of the spatial distribution of the submillimeter continuum
emission from dust and its spectral energy distribution (SED) (e.g.,
Shirley et al. 2000; Jørgensen et al. 2002; Schöier et al. 2002). Through
continuum radiative transfer calculations, both the density profile
as a function of radius r and the dust temperature
structure
can be determined self-consistently. For
the gas, two approaches can subsequently be taken. In atmospheric
chemistry, these two cases are commonly known as the "forward'' and
"backward'' or "retrieval'' methods. In the "empirical model''
("retrieval''),
is taken to be equal to
and the excitation, radiative transfer and fluxes of the various
molecular lines are calculated for an assumed abundance profile
(H2)(r). This trial abundance profile is
then varied until the best agreement with observations is obtained. In
practice, only two types of abundance profiles are considered: a
constant abundance throughout the envelope or a "jump'' profile in
which the abundance is increased by a large factor in the inner warm
region due to ice evaporation. Such models have successfully been
applied to both high- (e.g., van der Tak et al. 2000) and low-mass YSOs (e.g., Ceccarelli et al. 2000b; Schöier et al. 2002),
and work best for molecules for which a large set of lines originating
from levels with a range in energy has been observed. This method
provides abundances for comparison with chemical models, but does not
test the chemical networks directly.
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Figure 1: An overview of methods used for constraining the physical and chemical structure of YSO envelopes. In general, the steps include the determination of the physical structure through dust modeling, calculation of gas temperature, and adoption of a chemical model. This combination produces observables (column densities, line fluxes, etc.) to compare with observations. The source parameters are determined by adjusting them until a best fit is obtained. Two important points of divergence include the use of self-consistent vs. approximate radiative transfer, and the use of a time-dependent chemical network ("Full chemical model'') vs. simple trial abundances ("Empirical model'') (figure adapted from van Dishoeck & van der Tak 2000, and van Dishoeck 2003). |
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The second, ab initio or "forward'' approach is the "full
chemical model'', in which only the density structure derived from the
dust is adopted as a starting point. Given initial abundances and a
detailed chemical network, the abundances of various molecules can be
solved as functions of position and time and the gas temperature can
be calculated explicitly by solving the full thermal balance of the
gas. The physical structure n(r) and T(r) can either be taken to
be constant with time or to vary according to some (dynamical)
prescription.
Such time- and space-dependent chemical models have been applied to
low-mass YSOs by Ceccarelli et al. (1996,
hereafter CHT96) and Rodgers & Charnley (2003), and
to specific high-mass sources by Millar et al.
(1997; G34.3+0.15) and Doty et al.
(2002; AFGL 2591). The main quantities to be determined
are the best-fit time (or, in a dynamical model, mass-accretion rate)
and other parameters which enter the chemical models, such as the
cosmic ray ionization rate. The chemical models themselves can be
tested by comparing the abundance profiles
at the
best-fit time with those derived through the empirical method. In this
way, they also provide a guideline for more complicated abundance
profiles to adopt in the empirical method.
In this paper, we describe a detailed "full chemical model'' of the best studied low-mass YSO, IRAS 16293-2422. A novel feature is the addition of a full Monte Carlo radiative transfer calculation of the resulting line fluxes for direct comparison with observations (see bottom-right part of Fig. 1). Such models provide the most complete test of our understanding of the physical and chemical structure of YSO envelopes.
IRAS 16293-2422 is a nearby (160 pc, Whittet
1974) low mass, low luminosity (27
)
protostellar object located within the
Ophiuchus molcular
cloud. It has an exceptionally rich and well-studied spectrum (e.g.,
Blake et al. 1994; van Dishoeck et al. 1995; Cecarelli et al. 2000a,b; Schöier
et al. 2002), and is therefore considered the
prototypical low-mass source for chemical studies, much like Orion is
for high-mass objects. Ceccarelli et al. (2000a,b) used the physical
structure based on CHT96 combined with a restricted chemical network
to analyze data of H2CO, H2O, and SiO in a "full chemical
model'', and found strong evidence for large abundance enhancements of
these species in the innermost part (
150 AU) of the
envelope. The evaporated species may subsequently drive a complex "hot
core'' chemistry leading to the even more complex organic molecules
which have recently been detected in IRAS 16293-2422 (Cazaux et al. 2003).
In a later analysis, Schöier et al. (2002) combined dust/SED modeling of the physical structure, multiple line observations covering a range of excitation conditions, and a detailed radiative transfer analysis in an "empirical model'' to infer the structure of IRAS 16293-2422. This work supported the general conclusion of a "hot core'' where the abundances of key molecules are enhanced by several orders of magnitude due to evaporation of ices. The model employed only uniform and "jump'' abundances, however, which may not be representative of the detailed time- and space-dependent chemistry.
Recently, Doty et al. (2002) described such a time- and space-dependent physical/chemical model for static YSO envelopes including the hot core chemistry. By combining the model results with observations of many species of one particular high-mass YSO, AFGL 2591, it has been shown that it may be possible to not only confirm the gross source structure, but also constrain source properties such as age, ionization rate, and role of grains in determining the chemical structure (see also Boonman et al. 2003). Here the "full chemical model'' of Fig. 1 was adopted, but the self-consistent line radiative transfer was performed for only a subset of the species.
In this paper, we report on the application of the physical/chemical model of Doty et al. (2002) to the low-mass YSO IRAS 16293-2422. These results are combined with a self-consistent radiative transfer model, and applied to the full multi-species, multi-transition dataset of Schöier et al. (2002). By comparison with the case of AFGL 2591, we can also directly determine the differences in derived model parameters for a low- and a high-mass YSO (van Dishoeck 2003). The models and observations are briefly described in Sect. 2. The observations are then used with the models to constrain the source properties in Sect. 3. Finally, we summarize the results and conclude in Sect. 4.
IRAS 16293-2422 has been well-observed both in the continuum and in various submillimeter molecular lines. While no new observations are presented in this paper, we briefly note and discuss the observational data as they provide the constraints placed on the model.
The SED of IRAS 16293-2422 in the range
m is
presented by Schöier et al. (2002).
High angular resolution JCMT data allowed the
determination of radial brightness distributions at 450 and 850
m on scales of 9'' and 15'' (1400 and 2400 AU) respectively.
Table 1: IRAS 16293-2422 physical structure from dust modeling by Schöier et al. (2002).
The molecular line data utilized here are taken primarily from
the large surveys of IRAS 16293-2422 by Blake et al.
(1994) and van Dishoeck et al.
(1995).
Additional complementary
data are taken from the JCMT public archive
(Schöier et al. 2002).
These data are supplemented by the H2CO lines
of Loinard et al. (2000). The
data set
- a total of 76 transitions for 18 species considered here -
has the advantage that it samples the full radial
range of the envelope, providing probes over a wide range
of physical, thermal, and chemical conditions.
Only information on the lowest transitions of the
molecules, which occur at millimeter wavelengths and probe
the very coldest outer parts and surrounding cloud, is lacking.
In general, the calibration uncertainty of each individual line is 30%.
Here a brief synopsis of the physical, thermal, chemical, and radiative transfer models are provided. For more detailed information, see Doty et al. (2002), Schöier et al. (2002), Doty & Neufeld (1997), and references there.
We adopt a spherically symmetric static model of the extended envelope
of IRAS 16293-2422 surrounding the two protostellar sources in the
center (Looney et al. 2000). The observational
continuum data were combined and simultaneously modeled by Schöier
et al. (2002) with the publicly available radiative
transfer code DUSTY (Ivezic et al. 1999). This
analysis allows the source structure properties (e.g., envelope size,
density power law, continuum optical depth) to be determined to within
approximately 20% (see also Doty & Palotti
2002). The adopted source properties are
presented in Table 1, and the density and
temperature structure are reproduced in Fig. 2.
The successful line modeling of Ceccarelli et al. (2000a) and Schöier et al. (2002) in
spherical symmetry down to 30 AU suggests that the assumption
of spherical symmetry may be largely justifiable. Most chemical data
were obtained with a 15'' beam, which yields a linear size of 2400 AU at the assumed distance of 160 pc, larger than the 800 AU
separation of the central protostars. Schöier et al. (2003) recently used interferometric
observations
to determine the structure below 1000 AU, finding that the binary has
cleared out most of the material in the inner part of the envelope,
and that there exist two unresolved central sources with best-fit disk
sizes of
250 AU in diameter. However, they find that the
while the detailed results for the inner envelope leave the
inner (r < 400 AU) structure somewhat uncertain, their results have little
effect on the extended envelope (r > 400 AU).
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Figure 2: Physical and thermal structure of IRAS 16293-2422. The density and temperature are from the model of Schöier et al. (2002). The gas temperature is assumed to follow the dust temperature. |
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A majority of the modeled envelope exists at relatively high densities and optical depths, leading to a strong thermal coupling between the gas and dust. As a result, the gas temperature is assumed to follow the dust temperature (Ceccarelli et al. 1996; Doty & Neufeld 1997; Ceccarelli et al. 2000a). Test calculations have shown that this assumption is sufficient for both the chemistry (Doty et al. 2002) and radiative transfer through molecular lines (Boonman et al. 2003).
The chemical model is based upon the UMIST gas-phase chemical reaction network (Millar et al. 1997, hereafter MFW), including reactions to model the hot-core chemistry. Pseudo time-dependent models of the chemical evolution over 30 radial grid points were constructed, providing a time- and space-dependent chemical evolution. The local parameters (hydrogen density, temperature, and optical depth) at each radial point are taken from the physical and thermal structure calculations above. For the majority of species, the initial abundances of the high-mass source AFGL 2591 (Doty et al. 2002), are utilized as shown in Table 2. The chemistry of deuterated molecules is not considered.
The effects of freeze out onto and desorption from dust grains are
approximated. Instead of explicit freeze out or desorption with time,
the desorption is taken to be instantaneous at 100 K, where expected
grain mantle species are injected into the gas (Charnley 1997),
in keeping with the timescales observed in the laboratory (Fraser et al. 2001). Below 100 K, we deplete the gas phase
abundance of many species expected to be in ices (e.g., H2O). The
only exceptions are CO, which we take to desorb at
,
and H2CO and CH3OH, which we take to desorb or "jump'' at TX.
The effects of photodissociation from the interstellar radiation field at the outer boundary is included, but is generally small due to the high optical depth, and the coarseness of the spatial grid considered. Finally, we have considered the effect of metal depletion by significantly reducing the initial Fe abundance. We find that metal depletion makes only a small difference, worsening the fits by only a few percent on average.
Table 2: Initial abundances at t=0 relative to H2 for AFGL 2591.
The molecular line radiative transfer is accomplished through a
non-LTE, Monte-Carlo model described in Schöier
(2000). This code has been benchmarked to high accuracy
against a wide range of other molecular line radiative transfer models
(van Zadelhoff et al. 2002). In this model, the spatial
molecular abundances x(r,t) are combined with the adopted physical
structure to compute the excitation and resulting line profiles for
all transitions up to 500 K in the ground vibrational state of
the observed molecules. Chemical evolution times from
years to
years are considered, with one dex
spacing.
In this section the results of our physical/thermal/
chemical modeling of IRAS 16293-2422 are presented, and the comparison of
line strengths predicted from this model to those observed.
As a metric of the comparison, we adopt the mean percentage
magnitude difference between the predicted and observed line strengths,
given by
The parameters varied in the models are the cosmic ray
ionization rate ,
the adopted initial abundances in the inner and outer
regions, and the desorption temperatures of selected species (CO,
H2CO, CH3OH).
Detailed radial profiles of selected species are
presented in Sects. 3.7 and 3.8.
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Figure 3:
The ratio of the
predicted and observed line strengths for
molecules observed toward IRAS 16293-2422.
The errorbars represent the range of values
between
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A comparison between the best fit model and observations is shown in
Fig. 3. Here the ratio of
the predicted to observed line strengths for each molecule observed
is plotted. We find a best-fit time of
,
with these times forming the range
in the figure. These times are consistent with the age inferred by
Schöier et al. (2002) from fitting a collapse
model to the line profiles, and by using the constant infall rate of
Ceccarelli et al. (2000a) with their preferred
central mass of
.
As can be seen in the figure, the majority of species (11 of 18) are fit to within 50% of the observations,
thirteen are fit to within a factor of three, and 15 are fit to within a factor of 10,
a level usually considered acceptable agreement in chemical modeling
(see e.g., Millar & Freeman 1984;
Brown & Charnley 1990;
Terzieva & Herbst 1998).
An interesting case is the deviation in 13CO, and
the small uncertainties on 13CO, C18O, and HCO+.
It is possible that the 13CO discrepancy could be due to a
different 12C/13C ratio than taken here. It may also
be due to deviation of the real structure from the continuous, spherical
symmetry we have adopted. In any case, the deviation is no larger than
the expected calibration uncertainty of
.
In the comparison there exist three species which deviate
by more than an order of magnitude. The outliers are: OCS, C2H, and HCS+, which have individual
deviations of a factor 30, 30, and 100 respectively.
While there is variation, our model tends toward producing
too little emission.
The difference between the model and observations is
when these are omitted. Including them raises
to 0.87.
This quantitatively confirms the agreement between the model and
observations at the level of a factor of two for most species.
Table 3: Differences between best fit model for IRAS 16293-2422 and AFGL 2591.
The differences between the AFGL 2591 model and the best fit model
here are summarized in Table 3. As can be
seen, the differences are generally minor. They are: (1) a large increase
in the cosmic-ray ionization rate by a factor of >10 over the
"standard'' value of 10-17 s-1 and the AFGL 2591 value
of
s-1; (2) depletion of CO at low
temperatures (
20-40 K); (3) depletion of H2CO and CH3OH at
moderate temperature (<60 K); and (4) variations in
the initial abundances of a few other species. We discuss each of
these differences below separately, as variations from the best fit
model.
The ionization rate inferred in the modeling,
s-1, is much higher than
the "standard'' cosmic ray ionization rate of
10-17 s-1 (e.g., Roberts & Herbst 2002;
Black & Dalgarno 1977;
O'Donnell & Watson 1974).
To see the dependence of the model results on the
ionization rate, Fig. 4 shows the mean
difference
between the models and observations upon
varying the ionization rate. The minimum deviation occurs in the range
s-1. While the two values
near the minimum are essentially indistinguishable,
the ionization rate required for this fit is 50-100 times
higher than the traditional cosmic-ray ionization rate
used in dark cloud models (Lepp 1992).
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Figure 4:
Dependence of quality of fit as measured by
the mean difference between predicted and
observed line strengths, as a function of the
ionization rate, ![]() ![]() |
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The best fit range for
is expected to be meaningful, due
to the fact that the mean difference is minimized here.
The variation in
is damped by the fact that it is an average
across all species. As a result, a
variation in
can correspond to a factor of 2 change in 1/4 of the species,
or a factor of
8 change in
4-5 transitions. This
is seen for the case of CO
in Figs. 7 and 8 where
a smaller change in
over all species corresponds to
variation in physical parameters by
,
and
variations in line strengths by up to
.
As a result,
we infer that a minimum in
and a variation of
is sufficient to draw conclusions, which implies that the preferred value
of
s-1 is meaningfully
different from other values tested.
The ionization rate
is assumed to be uniform throughout the
source. Species that are most affected by the variation in the
ionization rate are HCO+, HCN, SO, and H2CO and show
improvements of up to 100%. While the HCO+ abundance should be
directly related to the ionization rate throughout the envelope, Doty
et al. (2002) show that the remainder are predominantly
active above 100 K. This implies that the ionization rate may be
position dependent, with the most affected species in the interior.
The origin of this enhanced ionization is of physical interest.
Recent models and measurements infer up to 2 orders of magnitude
variation in the cosmic ray ionization rate (McCall et al. 2003; Liszt 2003; Doty et al. 2002; van der Tak & van Dishoeck 2000).
It is difficult to understand such an extreme variation from source to
source, implying that some other physical mechanism may produce or
contribute to the ionization. This is especially true as the recent
"high'' inferred values for
are for diffuse clouds, while
dense cloud models have historically required much smaller cosmic-ray
ionization rates near
s-1. In the case of IRAS 16293, we suggest the possibility that the enhanced ionization is
due to X-rays produced by magnetic activity associated with accretion
onto the protostars. This could both produce the exceptionally high
inferred ionization rate, and preferentially affect the warmer
interior species. The effects of a central X-ray source will be
presented in a forthcoming paper (Doty et al., in preparation).
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Figure 5:
Dependence of quality of fit as measured by the
mean difference between predicted and observed line
strengths for the full chemistry / observational set,
as a function of the CO desorption temperature (
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Studies of solid CO on icy dust grains (Collings et al. 2003; Fraser et al. 2003; Galloway & Herbst 1994; Sandford & Allamandola 1993a; Nair & Adamson 1970) suggest that the bulk of the CO evaporates in a step-wise fashion between 20 and 70 K - depending upon whether it is trapped inside or lies on top of the ice - much lower than the temperature at which water ice desorbs from grains (Fraser et al. 2001). This is consistent with our best fit model. In order to test this, we have varied the CO desorption temperature from our baseline best-fit model. The results are shown in Fig. 5.
Clearly, the best fit requires a CO desorption temperature
near 20 K and <60 K. A lower temperature both yields a worse
fit to the observational data by overproducing the 13CO and C18O emission by 25% and 68% respectively
at
K, and is inconsistent with
laboratory results. Much higher temperatures yield significantly
worse fits to the data, underproducing both 13CO and C18O line fluxes by a factor of 50 by
K.
The species most affected (aside from CO itself) are the cyanogens CN, HCN and HNC, and the CO ion-molecule byproducts HCO+, CS, and H2CO, all of which
show variations between 40-300%.
Physically, a low desorption temperature near 20 K would be an
indication that a significant fraction of the CO is not
intermixed with the H2O in the grain mantle.
A number of suggestions for differentiation in the ice have been made,
including differentiation in the gas prior to adsorption,
differentiation in the ice due to chemical and physical processing,
and differentiated freeze-out during the cooling time behind a shock
which has liberated the grain mantles (e.g., Schutte 1997;
Bergin et al. 1999). While it is difficult to comment on the first
two scenarios, it is doubtful that shock processing is the main cause
for IRAS 16293-2422. In particular, the products of shock chemistry
do not dominate the bulk of the envelope, and the small linewidths
observed for many species further suggest that a large fraction of
the volume of the gas is not shocked. Note that this analysis does
not exclude that some fraction of the CO also evaporates at
higher temperatures. In fact, Jørgensen et al.
(2002)
conclude from their analysis of the CO
and
isotopic lines in a sample of class 0 objects that
some CO must still be frozen out at temperatures above 25 K.
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Figure 6:
Dependence of quality of fit as measured by the
mean difference between predicted and observed line
strengths as a function of the CO fractional
abundance for
![]() ![]() |
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Previous authors (Schöier et al. 2002;
Ceccarelli et al. 2000a) have inferred (constant)
CO abundances in the range of
10-5-10-4. As a result
the inner (
)
CO abundance is varied,
keeping all other parameters the same as in our best fit model.
The results are presented in Fig. 6.
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Figure 7:
Contours of the percentage difference between model
and observed CO line strengths, for various values of
CO desorption temperature (
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As can be seen, CO abundances of
are preferred. Lower abundances produce too little C18O emission to be consistent with observations. The best
fit - based upon CO data alone - is
where models match C18O observations to within 2%.
By
and
,
the discrepancy for the C18O lines reaches 37% and 95% respectively. The effect on
is
smaller for two reasons: first other species are included in
the mean difference, and second the comparison for HCO+ and CN are both improved as
increases.
The HCO+ and CN abundances both rely upon CO via ion-molecule reactions.
Since this relation is much more indirect, the roles of HCO+ and CN abundances in fixing the CO abundance are discounted, and
is preferred. The constant abundance
of
inferred by Schöier et al. (2002) in the empirical model can now be understood
as a weighted average of a very low CO abundance at T<20 K and a
higher abundance of
10-4 at T>20 K.
We have also considerd the combined effects of CO desorption
temperature, cold (
)
CO abundance, and warm (
)
CO abundance. The results are presented in
Fig. 7 where we plot the mean percentage difference
between model and observed line strengths for C17O (top panel),
and all CO isotopomers (bottom panel). Warm CO abundances are denoted
by the different line types, corresponding to
respectively. As can be
seen, the CO data strongly prefer
,
consistent with our results above. This is confirmed
by the results in Fig. 8 where we plot contours of the
mean difference,
,
over all observed lines. Again, models
with
are preferred.
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Figure 8:
Contours of quality of fit as measured by the
mean difference between predicted and observed line
strengths over all species as a function of the
CO desorption temperature (
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Perhaps even more interestingly, the results for both the CO and
general chemical network allow us to simultaneously constrain the
desorption temperature and cold CO abundance. Taking uncertainties in
the observational data of 30% suggests
based upon the 25% contour level in
Fig. 7. Even if the uncertainties are larger, the
results in Figs. 7 and 8 provide outer
limits of
.
There may
be a potential region of degeneracy in Figs. 7 and 8 as the cold CO abundance appears to increase with
increasing
.
It should be noted that the cold
CO abundance is still
10-5 in this case, a result that may
be explained by significant evaporation near
and
some partial/gradual evaporation of CO presumably in an H2O matrix at higher temperatures. These results are
consistent with both the cut along
and the
laboratory results discussed above.
Finally, there does seem to be evidence of depletion in the cold gas
for
.
The comparison for both the CO and overall
set of observed species suggest a relatively firm upper limit of
.
The regions of best fit appear to
encompass values of 3-30 times less (
to
). The upper value of 10-5 signifies a depletion of 90%, while the lower values correspond to 97% and 99% depletion
respectively. While the exact level of depletion is uncertain, these
results do confirm a significant sink of gas-phase CO - presumably as
ices onto dust grains in the cool exterior. Such high levels of CO depletion are consistent with those found in cold pre-stellar cores
(e.g., Bacmann et al. 2003) and the large abundances
of deuterated molecules detected in the outer envelope of IRAS 16293-2422 (van Dishoeck et al. 1995; Loinard
et al. 2000; Parise et al. 2002)
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Figure 9: Dependence of quality of fit as measured by the mean difference between predicted and observed line strengths as a function of the temperature of H2CO and CH3OH desorption (TX). Notice the best fit for TX > 30 K. |
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We also consider the effects of modifying the H2CO and CH3OH desorption temperatures, TX. In the case of H2CO which may be produced at some level in the gas phase (Doty et al. 2002), this corresponds to the temperature at which significant production occurs. The results are shown in Fig. 9, where the mean difference is plotted as a function of TX.
To within the uncertainties of the observations and sophistication of
the models, the results for
TX=30-100 K are
indistinguishable. Consequently, the results in Fig. 9
suggest
TX > 30 K.
In the case of CH3OH, which is almost
certainly formed on the grain surface (e.g., Tielens & Hagen
1982; Blake et al. 1987; Doty et al. 2002), this is probably an indication of
desorption. Desorption in this temperature range is consistent with
current chemical understanding of solid ices. Sandford & Allamandola
(1993b) measure a pure CH3OH desorption
temperature (in space) of 70-80 K. This is in keeping with the fact
that CH3OH should have a lower desorption temperature than water
due to its weaker hydrogen bonding.
For comparison, a Clausius-Clapeyron
calculation which reproduces the water evaporation temperature well
suggests an evaporation temperature for CH3OH of 87 K
(Alsindi et al. 2003).
Likewise, these results are consistent with the empirical modeling of
Schöier et al. (2002), who found
K.
As a result, it is encouraging that
laboratory work, theoretical calculations, empirical models,
and the results of this
work are all in agreement with a CH3OH desorption temperature of
.
In the case of H2CO, the meaning of this temperature is less
clear. The deviation between the observed and predicted H2CO line
strengths caused by the overproduction of H2CO in the
model do not significantly change as TX is increased - from 49% at
K to 44% at
K.
While
Doty et al. (2002) suggested it was possible that
gas-phase reactions could play a role in the H2CO chemistry, they
did not identify any that would cause a significant "jump'' in
abundances in this temperature range.
While it is difficult to directly constrain the H2CO abundance, it is clear that the modeling here is insensitive to the
amount of cold H2CO, and that while no jump is required, a jump
due to desorption is not ruled out - consistent with
TX > 40 K as found by
Schöier et al. (2002).
As can be seen in Fig. 3, the three species OCS, C2H, and HCS+ are outliers in our models. These
species yield line strengths which diverge from the observations by factors
of 30, 30, and 100 respectively. Some deviation due
to radiative transfer, geometrical, and line of sight effects
is to be expected.
However, the differences for these three
species are discrepant from the other
species considered, implying that while our adopted physical/chemical
structure is reasonable, our knowledge of
the chemistry is lacking.
In the case of OCS, the chemistry is uncertain, and many of the reaction rates are estimates without significant laboratory study. As a result, it is not suprising that a discrepancy exists. For C2H, UV photodissociation in the outer region - while included - is not significant as most of the C2H is produced above 100 K. The dominant production is via recombination of C2H5+, and reaction of C3H2+ with O. Destruction is mainly through the neutral-neutral reaction with O. While a lower oxygen abundance can increase the C2H abundance, it also decreases the abundances of the other important oxygen-bearing species such as SO, SO2, and CH3OH to below the observations. On the other hand, it is interesting to note that the destruction reaction with O is assumed to be temperature independent (MFW). The existence of a reaction barrier or a temperature dependent rate of collisions would both tend to decrease the destruction, which would have the effect of raising the C2H abundance closer to the observed levels.
The third outlier, HCS+ follows an ionization balance
with CS via dissociative recombination, and
reactions with HCO+, H3+, and H3O+.
However, raising
to
s-1 only changes
the HCS+ discrepancy by
3%. Such high values of the cosmic
ray rate raise the most sensitive ion - HCO+ -
to levels far above that observed. While the major destruction
mechanism of dissociative recombination has a somewhat strong (T-0.75) temperature dependence, this rate has been measured in the
laboratory, and is considered to be accurate to within 25% by MFW.
This leaves the production reactions of (HCO+, H3+, and H3O+) + CS as potential sources of uncertainty. Each of these
rates are estimated. As such, it would be useful to measure them in
the laboratory to confirm the rates adopted by MFW.
Finally,
while HNC only differs by a factor of 5 and is thus
not a major outlier,
the production of HNC is still not
fully understood (e.g.
Rodgers & Charnley 2001;
Charnley et al. 2001;
Liszt & Lucas 2001).
In our model, HNC is produced primarily through the dissociative
recombination of HCNH+ and H2NC+. In the recombination of HCNH+, where the branching fractions are taken to be 50% for CN,
25% for HCN, and 25% for HNC, the HNCH+ abundance is determined mostly by
an ionization equilibrium in which the primary production
paths are proton transfer between HNC and (HCO+, H3O+,
H3+). These are also the dominant destruction paths for HNC.
On the other hand, H2NC+ is formed by C
,
and
dissociatively recombines to form HNC and CN in a 10:1 ratio.
We note that while too much HNC is produced in our model, the CN abundance is somewhat low. This combination suggests that the
adopted branching fractions for the dissociative recombination
should perhaps be reinvestigated. Adopting the
results of Talbi & Herbst (1998)
for C
has little effect, suggesting further concentration on H2NC+Alternatively, some HNC destruction route may be missing in the networks.
![]() |
Figure 10:
Radial abundance profiles for
the species considered in the text
for
![]() ![]() |
Open with DEXTER |
In principle, the empirical modeling approach should - with sufficient parameter variation - mimic the results of the full chemical modeling. In practice, it is difficult to parametrically vary all species in a sufficiently meaningful yet complete manner. As discussed in Sect. 1, the approach adopted by many authors is to treat abundances as either constant, or as piecewise constant with "jumps'' at appropriate temperatures. This was the approach taken in Schöier et al. (2002). It is interesting to compare the inferred abundance distributions from the empirical modeling from the more detailed results of the full chemical modeling.
Quantitatively, the Schöier et al. (2002)
empirical abundances reproduce the observations with
,
about half of our best
fit model,
.
This is, however, not a suprise. In the
Schöier et al. (2002) model, there are many
more free parameters as the abundances for each of the observed
species are varied both above and below the assumed desorption
temperature. Furthermore, these variations are done without
respect to constraints on the chemical network or evolution time.
On the other hand, we directly specify the initial abundances for
only three of the observed species (CO, H2CO, and CH3OH),
and are constrained by the chemical network and its evolution.
Furthermore, as discussed previously, the majority of the inputs
to the chemical network are taken directly from agreement reached
on a high-mass hot-core source, AFGL 2591.
Taken together,
these results are strongly encouraging as the
chemical network comparison gives a good fit for significantly
fewer direct parameter variations, confirms the proposed age of
the source from physical evolution models, and directly tests the
validity and extensibility of the chemical networks.
As a more direct comparion,
the radial abundance profiles for the species
discussed in this paper are presented in
Fig. 10, where
the two limiting times of
years and
years are plotted.
In general, the abundances inferred from the empirical
modeling are grossly consistent with those from the more
detailed full chemical modeling. For most species with
constant abundances, the inferred abundances in mostly the
outer envelope are equivalent to within a factor of 3-10 at our best-fit
time (here taken to be that intermediate
between the two limits). In some cases, e.g. CN, CS, and CH2CO, the
chemical model abundance
oscillates with position in the cloud and the empirical value is simply
a rough average of these complicated profiles.
The most significant discrepancies are for OCS, HCS+, C2H,
and HNC, which are discussed above.
Even more interesting is the comparison of the jump models. In general, those species which show significant spatial variation in the full chemical model are represented as "jumps'' in the Schöier et al. (2002) empirical model. Of these, the empirical and full chemical models generally agree to within a factor of 3 or so. As discussed in Sect. 3.4, the inferred CO abundance can be understood in such a "jump'' model. The significant discrepancy is H2CO, which the full chemical model predicts to have only a small jump, while the empirical model infers a cold, outer abundance some 15 times lower.
![]() |
Figure 11:
Radial abundance profiles for
the some of the more abundant species
that may be targets for future observations.
The data are reproduced for
![]() ![]() |
Open with DEXTER |
While the model presented is able to simultaneously match the SED and many of the molecular line observations, a significant test will be the predictions it makes that can be studied by future facilities. In particular, with CARMA, SIRTF, and SOFIA data to be available in the next few years, and the upcoming leaps in resolution and sensitivity from Herschel and ALMA, it will be possible to probe many of the transitions and much of the spatial structure of IRAS 16293.
To aid such future observations, the radial distributions
of a number of interesting species are shown in Fig. 11.
Also, column densities predicted by the
model toward IRAS 16293-2422 for
years and
years are given in Table 4.
This includes, in particular,
radial column densities given by
,
where nX(r) is
the density of species X as a function of r. We also
include the column density averaged over a 15 arcsec
beam toward IRAS 16293, given by
,
where b is the impact parameter, and G(b) is the beam
response function. The column densities are sorted from highest
to lowest in the 15 arcsec beam at
years,
and continue down to
1013 cm-2.
Table 4: IRAS 16293-2422 predicted column densities (cm-2).
Finally, it is intruiging to speculate on the effects and potential
observability of a collapsing cloud.
The evolution of a gas parcel in a protostellar envelope
passing from a low temperature/density
to a high temperature/density through infall has been studied
by CHT96, and Rodgers & Charnley (2003)
among others.
In the outer regions, cool ion-molecule chemistry dominates.
As the gas heats while infalling, each adsorbed species passes
through a sublimation front.
In the interior warm neutral chemistry
can take place,
for example the conversion of gas-phase oxygen
to H2O
(e.g., CHT96; Charnley 1997),
and the production of significant complex cyanogens and hydrocarbons
(e.g., Rodgers & Charnley 2001;
Doty et al. 2002).
In free-fall collapse of low-mass YSOs, the dynamical timescale in the warm
interior is less than the chemical timescale, leading to
inner core abundances that mirror those in the cool exterior.
The observations of a wide variety of complex daughter species
observed in these warm interiors
(e.g. Cazaux et al. 2003)
can only be understood if the
collapse/infall is "slowed'' to timescales over at least 104 years
(Rodgers & Charnley 2003)
- a scenario more in-line with our adopted
static case. Since the chemistry encodes the
temperature/density temporal evolution of the gas, small-scale
spatial variations in abundances should, in principle, be able
to distinguish between various dynamical scenarios such as
static, Shu (1977) collapse,
Larson-Penston (Larson 1969; Penston 1969)
infall, etc.
This will, however, require a next generation of modeling
that includes detailed dynamics, thermal balance, chemistry, and
radiative transfer, as well as
high spatial
and spectral resolution observations with instruments
such as Herschel, ALMA, CARMA, and SOFIA to probe multiple
lines at 100 AU resolution.
Acknowledgements
The authors are grateful to Jes Jørgensen and Helen Fraser for fruitful discussions. We thank the referee for comments which improved the manuscript. This work was partially supported under grants from The Research Corporation (SDD), and the Netherlands Organisation for Scientific Research (NWO) through grant 614.041.004. F.L.S. further acknowledges financial support from the Swedish Reseach Council. Astrochemistry at Leiden is supported through an NWO Spinoza award.