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arxiv: 2605.03725 · v1 · submitted 2026-05-05 · 🌌 astro-ph.GA

Recognition: unknown

Modeling the UV-photon irradiation of CS₂-bearing ices in the laboratory with the pyRate gas-grain astrochemical code. New insights into the missing sulfur problem

O. Sipil\"a , R. Mart\'in-Dom\'enech , W. Riedel , D. Navarro-Almaida , A. Fuente , A. Taillard , G.M. Mu\~noz Caro
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Pith reviewed 2026-05-07 04:13 UTC · model grok-4.3

classification 🌌 astro-ph.GA
keywords sulfur chemistryinterstellar icesUV irradiationastrochemical modelingmissing sulfur problemice analogsnondiffusive chemistrydense clouds
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The pith

Nondiffusive chemistry must be included to reproduce the sulfur-bearing species formed in UV-irradiated CO2:CS2 ices at 10 K.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The paper adapts an astrochemical simulation code to laboratory conditions in order to model the vacuum ultraviolet irradiation of a carbon dioxide and carbon disulfide ice mixture held at 10 Kelvin. The central goal is to test current understanding of sulfur chemistry in interstellar ices and to address the long-standing discrepancy between the cosmic sulfur abundance and the much lower amounts detected in dense clouds. The modeling demonstrates that standard diffusive surface chemistry alone cannot account for the range of sulfur compounds observed in the experiment. Adding nondiffusive reaction pathways brings the predictions closer to the laboratory results for some species, yet the model still overproduces OCS, CS, and SO while underproducing SO2 and sulfur allotropes. This first use of a rate-equation code for a multicomponent ice analog underscores the need for tighter integration between laboratory measurements and theoretical networks to clarify sulfur evolution in space.

Core claim

The central claim is that when the pyRate gas-grain astrochemical code is adapted to simulate VUV photon irradiation of a CO2:CS2 ice mixture at 10 K, nondiffusive chemistry on the ice surface is required to reproduce the formation of S-bearing species seen in the laboratory experiment. Even with this addition, the model overpredicts the abundances of OCS, CS, and SO while falling short for SO2 and sulfur allotropes. The authors attribute these mismatches to gaps in the known reaction set, uncertain energy barriers, and possible experimental uncertainties, and they note that the work marks the first rate-equation modeling of a multicomponent ice analog.

What carries the argument

The pyRate astrochemical code adapted to laboratory ice conditions and supplied with a compiled network of all known sulfur reactions, extended to include nondiffusive surface chemistry.

If this is right

  • Models of interstellar ice chemistry must incorporate nondiffusive reactions to predict sulfur species correctly.
  • Existing sulfur reaction networks for ices lack key pathways to SO2 and sulfur allotropes.
  • Laboratory irradiation data supply direct constraints that can refine astrochemical networks for dense-cloud conditions.
  • The same rate-equation modeling approach can be applied to other multicomponent ice mixtures to test elemental chemistry.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • If nondiffusive processes dominate in cold ices, astronomical models of sulfur depletion onto grains may need to weight surface chemistry more heavily than gas-phase routes alone.
  • Closing the abundance gaps could identify additional sulfur reservoirs in space that current observations have not yet detected.
  • Systematic model-experiment comparisons of this type could be extended to other elements to map their partitioning between gas and ice in dense regions.

Load-bearing premise

The compiled chemical network contains every relevant sulfur reaction with accurate barriers, and the experimental identification and quantification of ice products contain no major systematic errors.

What would settle it

A new laboratory run that independently quantifies the abundances of OCS, CS, SO, SO2, and sulfur allotropes after identical UV irradiation and finds them in close agreement with the current model predictions without any added reactions would falsify the claim that the network is incomplete.

Figures

Figures reproduced from arXiv: 2605.03725 by A. Fuente, A. Taillard, D. Navarro-Almaida, G.M. Mu\~noz Caro, O. Sipil\"a, R. Mart\'in-Dom\'enech, W. Riedel.

Figure 1
Figure 1. Figure 1: Time-dependent decay of CO2 (red lines) and CS2 (black lines), normalized to the initial amount of CO2 and CS2, over the course of the experiment (dashed lines). Solid lines show the corresponding data as predicted by our fiducial model (see text). 2.3. Chemical network; description of reactivity Given that we are simulating an ice experiment, we have not considered any gas-phase reactions. The chemical ne… view at source ↗
Figure 3
Figure 3. Figure 3: Left and middle: As view at source ↗
Figure 4
Figure 4. Figure 4: As the left-hand pie chart in view at source ↗
Figure 5
Figure 5. Figure 5: IR spectra in the 1350−1250 cm−1 region of a VUV pho￾ton irradiated 13C 18O2:CS2 ice sample (experiment 5 in Martín￾Doménech et al. 2024). A two-Gaussian fit (purple) was applied to the observed band, with the blue line assigned to S18O2, and the red line potentially corresponding to CS. CO:CS2 2 keV e irr. SO2 CS 13CO:CS2 2 keV e irr. SO2 CS 1340 1320 1300 1280 1260 Wavenumber (cm 1 ) 0.000 0.001 0.002 0.… view at source ↗
Figure 6
Figure 6. Figure 6: IR spectra in the 1350−1250 cm−1 region of 2 keV electron irradiated CO:CS2 (top left), 13CO:CS2 (top right), C 18O:CS2 (bottom left), and 13C 18O:CS2 (bottom right) ice samples (in black). Red lines represent Gaussian fits of the IR feature assigned to CS, while blue lines correspond to the S18O2 feature. mer proceeding to a lower extent compared to CO2:CS2 ices (Martín-Doménech et al. 2024). The correspo… view at source ↗
Figure 7
Figure 7. Figure 7: IR spectra in the 1150−1050 cm−1 region of a VUV pho￾ton irradiated 13C 18O2:CS2 ice sample (experiment 5 in Martín￾Doménech et al. 2024). A three-Gaussian fit (purple) was applied to the observed band, with the blue lines assigned to S18O2, and the red line potentially corresponding to S18O. CS IR feature. In this case, the fit was degenerated because only one peak was detected. Therefore, we limited the … view at source ↗
Figure 8
Figure 8. Figure 8: Number of ice MLs as a function of time for two den￾sities, nH = 104 cm−3 (solid line) and 105 cm−3 (dashed line), and two average grain radii, rg = 0.1 µm (blue) and 1 µm (red). The 100 MLs level is shown as a horizontal dashed grey line. laboratory conditions. This study represents the first effort to model the chemistry of a multicomponent ice analog us￾ing a rate-equation–based code. Our main results c… view at source ↗
read the original abstract

Observations indicate that the total abundance of S-bearing species in dense clouds is orders of magnitude lower than the cosmic sulfur abundance. Addressing this "missing sulfur problem" requires a combination of astronomical observations, laboratory experiments, and theoretical models. In this work, we use the pyRate astrochemical model to simulate the VUV photon irradiation of a CO$_2$:CS$_2$ ice mixture at 10 K in the laboratory, with the goal of supporting the interpretation of the experimental results and testing our current understanding of the sulfur evolution in interstellar ices. For this purpose, the astrochemical model was adapted to the experimental conditions, and the chemical network was compiled from several sources to ensure that all known reactions involving sulfur species were included. The results indicate that nondiffusive chemistry is necessary to reproduce the formation of S-bearing species observed in the experiment. However, some discrepancies were found in the major S-bearing ice chemistry products predicted by the model and the experiment. The compounds OCS, CS, and SO are overpredicted by the model, while it falls short in accounting for $\rm SO_2$ and sulfur allotropes. These discrepancies are likely due to a combination of an incomplete knowledge of the chemical reactions at play (either because of missing reactions and/or because of unconstrained reaction barriers), and uncertainties in the experimental analysis. This work represents the first effort to model the chemistry of a multicomponent ice analog with a rate-equation based code, and highlights the complementary nature of theoretical and experimental astrochemistry to disentangle the chemical evolution of sulfur in the interstellar medium.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

2 major / 2 minor

Summary. The manuscript adapts the pyRate rate-equation astrochemical code to laboratory conditions and simulates VUV photon irradiation of a CO₂:CS₂ ice mixture at 10 K. A sulfur chemical network is compiled from multiple literature sources. Diffusive-only and nondiffusive model runs are compared to experimental abundances of S-bearing species. The authors conclude that nondiffusive chemistry is required to reproduce the observed formation of these species. Discrepancies remain, with the model overpredicting OCS, CS, and SO while underpredicting SO₂ and sulfur allotropes; these are ascribed to incomplete reaction knowledge or experimental uncertainties. The work is presented as the first rate-equation treatment of multicomponent CS₂ ice chemistry and offers insights relevant to the missing sulfur problem.

Significance. If the central claim holds after addressing network robustness, the paper advances understanding of sulfur evolution in interstellar ices by demonstrating that nondiffusive processes are needed in the model to match laboratory formation of S-bearing species. As the first rate-equation modeling of a multicomponent CS₂-bearing ice, it provides a reproducible framework for future gas-grain simulations and highlights gaps in sulfur reaction networks. The transparent discussion of model-experiment mismatches strengthens its value for guiding both laboratory and theoretical work on the missing sulfur problem in dense clouds.

major comments (2)
  1. [§4 (model-experiment comparison)] §4 (model-experiment comparison): The claim that nondiffusive chemistry is necessary rests on the diffusive-only run failing to produce the observed S-bearing species while the nondiffusive version succeeds. However, the reported overprediction of OCS/CS/SO and underprediction of SO₂ and allotropes indicate that the compiled network may omit key channels. If additional reactions (e.g., nondissociative routes to SO₂ or S₈ formation) were added to the diffusive network, the necessity of nondiffusive terms could be removed. A sensitivity test adding plausible missing reactions and re-running the diffusive case is needed to confirm the claim is robust.
  2. [§2.2 (chemical network compilation)] §2.2 (chemical network compilation): The network is assembled from several external compilations to include 'all known' sulfur reactions. No table enumerating the full set of included reactions, rate coefficients, activation barriers, or branching ratios is provided. This omission makes it impossible for readers to assess completeness or reproduce the exact setup, which is critical because the paper itself attributes product mismatches to missing reactions.
minor comments (2)
  1. [Discussion and conclusions] The connection between the laboratory results and the astronomical missing sulfur problem is stated in the abstract and introduction but remains qualitative. A short paragraph in the discussion quantifying how the modeled ice abundances would affect gas-phase sulfur depletion upon desorption would strengthen the broader context.
  2. [Figures] Figures comparing model and experimental abundances should include laboratory uncertainty estimates (e.g., error bars on measured column densities) to allow quantitative assessment of agreement or discrepancy.

Simulated Author's Rebuttal

2 responses · 1 unresolved

We thank the referee for their constructive and detailed review, which has helped us improve the clarity and robustness of our manuscript. We have addressed the major comments point by point below, making revisions where feasible to strengthen the presentation of our results on the necessity of nondiffusive chemistry and the reproducibility of the chemical network.

read point-by-point responses

  1. Referee: §4 (model-experiment comparison): The claim that nondiffusive chemistry is necessary rests on the diffusive-only run failing to produce the observed S-bearing species while the nondiffusive version succeeds. However, the reported overprediction of OCS/CS/SO and underprediction of SO₂ and allotropes indicate that the compiled network may omit key channels. If additional reactions (e.g., nondissociative routes to SO₂ or S₈ formation) were added to the diffusive network, the necessity of nondiffusive terms could be removed. A sensitivity test adding plausible missing reactions and re-running the diffusive case is needed to confirm the claim is robust.

    Authors: We appreciate this thoughtful challenge to the robustness of our central claim. The diffusive-only simulation yields essentially zero abundances for the observed S-bearing species because, at 10 K, thermal hopping and diffusion are frozen out, preventing encounters between distinct molecular species. Nondiffusive processes (e.g., hot-atom reactions or in-place recombination of photodissociation fragments) provide the only viable formation routes under these conditions. While we agree that the network is incomplete—as indicated by the abundance mismatches—we note that adding unspecified reactions to the diffusive case would require arbitrary assumptions about rates, barriers, and branching ratios that are not constrained by existing data. Such a test would therefore not be physically meaningful and could not falsify the necessity of nondiffusive terms. We have expanded the discussion in §4 to explicitly address this point, clarifying that the requirement for nondiffusive chemistry stems from the physical regime rather than network gaps alone. This constitutes a partial revision. revision: partial

  2. Referee: §2.2 (chemical network compilation): The network is assembled from several external compilations to include 'all known' sulfur reactions. No table enumerating the full set of included reactions, rate coefficients, activation barriers, or branching ratios is provided. This omission makes it impossible for readers to assess completeness or reproduce the exact setup, which is critical because the paper itself attributes product mismatches to missing reactions.

    Authors: We agree that the absence of a tabulated network hinders reproducibility and evaluation of completeness. In the revised manuscript we have added a new Table 2 in §2.2 that enumerates every reaction in the sulfur network, including the literature source, rate coefficient (or expression), activation barrier, and branching ratio for each entry. This table consolidates the information previously distributed across the cited compilations and directly addresses the concern raised. revision: yes

standing simulated objections not resolved
  • A quantitative sensitivity test that adds 'plausible' missing reactions to the diffusive-only network cannot be performed without introducing unconstrained assumptions about unknown channels, rates, and barriers; the specific omissions responsible for the observed mismatches are not known a priori.

Circularity Check

0 steps flagged

No significant circularity; model tested against independent lab benchmarks

full rationale

The paper compiles its sulfur chemical network from multiple external literature sources and adapts the pyRate code to laboratory conditions (10 K VUV irradiation of CO2:CS2 ice). Outputs are compared to independent experimental product abundances. The claim that nondiffusive chemistry is required follows from the diffusive-only run failing to form observed S-bearing species while the nondiffusive version reproduces them better. Discrepancies (overproduction of OCS/CS/SO, underproduction of SO2/allotropes) are explicitly ascribed to possible missing reactions or experimental uncertainties rather than tuned away. No parameters are fitted to the target data and then relabeled as predictions. The work is described as the first rate-equation treatment of a multicomponent CS2 ice, with no load-bearing self-citation chain or uniqueness theorem invoked to force the nondiffusive choice. The derivation therefore rests on external experimental benchmarks and literature reactions, not on any self-referential reduction.

Axiom & Free-Parameter Ledger

1 free parameters · 2 axioms · 0 invented entities

The central claim rests on a chemical network assembled from multiple literature sources whose completeness is acknowledged as uncertain, plus the assumption that rate-equation methods remain valid at 10 K for ice-surface processes when nondiffusive channels are added. No new particles or forces are postulated.

free parameters (1)
  • nondiffusive reaction efficiencies
    Added to the model to reproduce observed S-bearing species; their values are not independently measured but chosen to match the experiment.
axioms (2)
  • domain assumption Rate-equation treatment of surface chemistry is adequate when nondiffusive channels are included
    Invoked to justify use of pyRate for the 10 K ice experiment.
  • ad hoc to paper All important sulfur reactions are captured in the compiled network
    Stated as the basis for the model but later cited as a likely source of discrepancies.

pith-pipeline@v0.9.0 · 5642 in / 1461 out tokens · 60582 ms · 2026-05-07T04:13:44.745813+00:00 · methodology

discussion (0)

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Reference graph

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