fb40418c75246fe3542f2936ff32d254 JESSICA_ARTICLE.pdf 880fc73e4fd1cbf853aa538ea768d07706715d9d JESSICA_ARTICLE.pdf 57bf7c1732447bf263ec974284194ffacec2b266b8718cb319ef505ea3a319d4 JESSICA_ARTICLE.pdf Title: Theoretical modelling of the adsorption of neutral and charged sulphur-bearing species on to olivine nanoclusters Subject: DOI: 10.1093/mnras/stad3896 Monthly Notices of the Royal Astronomical Society, 527, 4, 19-12-2023. Abstract: Sulphur depletion in the interstellar medium (ISM) is a long-standing issue, as only 1 per cent of its cosmic abundance is detected in dense molecular clouds (MCs), while it does not appear to be depleted in other environments. In addition to gas phase species, MCs also contain interstellar dust grains, which are irregular, micron-sized, solid aggregates of carbonaceous materials, and/or silicates. Grains provide a surface where species can meet, accrete, and react. Although freeze-out of sulphur on to dust grains could explain its depletion, only OCS and, tentatively, SO2 were observed on their surfaces. Therefore, it is our aim to investigate the interaction between sulphur-containing species and the exposed mineral core of the grains at a stage prior to when sulphur depletion is observed. Here, the grain core is represented by olivine nanoclusters, one of the most abundant minerals in the ISM, with composition Mg4Si2O8 and Mg3FeSi2O8. We performed a series of quantum mechanical calculations to characterize the adsorption of nine S-bearing species, both neutral and charged, on to the nanoclusters. Our calculations reveal that the Fe–S interaction is preferred to Mg–S, causing sometimes the chemisorption of the adsorbate. These species are more strongly adsorbed on the bare dust grain silicate cores than on water ice mantles, and hence therefore likely sticking on the surface of grains forming part of the grain core. This demonstrates that the interaction of bare grains with sulphur species in cloud envelopes can determine the S-depletion observed in dense molecular clouds. Keywords: Author: Perrero Jessica, Beitia-Antero Leire, Fuente Asunción, Ugliengo Piero, Rimola Albert Creator: OUP Producer: Acrobat Distiller 23.0 (Windows); modified using iTextSharp 5.5.10 ©2000-2016 iText Group NV (AGPL-version) CreationDate: Wed Jan 3 10:35:43 2024 CET ModDate: Thu Feb 27 13:54:07 2025 CET Custom Metadata: yes Metadata Stream: yes Tagged: yes UserProperties: no Suspects: no Form: none JavaScript: no Pages: 8 Encrypted: no Page size: 595.274 x 782.286 pts Page rot: 0 File size: 972731 bytes Optimized: no PDF version: 1.4 name type encoding emb sub uni object ID ------------------------------------ ----------------- ---------------- --- --- --- --------- OGHLLI+MTMI Type 1C Custom yes yes yes 57 0 OGHLLH+MTSY Type 1C Custom yes yes yes 58 0 OGHLIH+Times-Italic Type 1C Custom yes yes no 59 0 OGHLFH+TeX-mathb8 Type 1C Custom yes yes yes 1710 0 OGHKOJ+Times-Bold Type 1C WinAnsi yes yes no 60 0 OGHKOI+dummy-space Type 1C WinAnsi yes yes no 61 0 OGHKOH+Times-Roman Type 1C Custom yes yes no 62 0 EPIPLB+ArialMT TrueType WinAnsi yes yes no 1 0 Jhove (Rel. 1.28.0, 2023-05-18) Date: 2025-02-28 02:11:24 CET RepresentationInformation: JESSICA_ARTICLE.pdf ReportingModule: PDF-hul, Rel. 1.12.4 (2023-03-16) LastModified: 2025-02-27 14:04:41 CET Size: 972731 Format: PDF Version: 1.4 Status: Well-Formed and valid SignatureMatches: PDF-hul MIMEtype: application/pdf Profile: Tagged PDF PDFMetadata: Objects: 2016 FreeObjects: 1 IncrementalUpdates: 0 DocumentCatalog: ViewerPreferences: HideToolbar: false HideMenubar: false HideWindowUI: false FitWindow: false CenterWindow: false DisplayDocTitle: true NonFullScreenPageMode: UseNone Direction: L2R ViewArea: CropBox ViewClip: CropBox PrintArea: CropBox PageClip: CropBox PageLayout: OneColumn PageMode: UseOutlines Language: English Outlines: Item: Title: 1 INTRODUCTION Destination: section.0.0.1.0 Item: Title: 2 METHODS Destination: section.0.0.2.0 Item: Title: 3 RESULTS Destination: section.0.0.3.0 Item: Title: 4 DISCUSSION AND ASTROPHYSICAL IMPLICATIONS Destination: section.0.0.4.0 Item: Title: 5 CONCLUSIONS Destination: section.0.0.5.0 Item: Title: ACKNOWLEDGEMENTS Destination: section.6.1.0 Item: Title: DATA AVAILABILITY Destination: section.7.2.0 Item: Title: REFERENCES Destination: section.8.2.0 Info: Title: Theoretical modelling of the adsorption of neutral and charged sulphur-bearing species on to olivine nanoclusters Author: Perrero Jessica, Beitia-Antero Leire, Fuente Asunción, Ugliengo Piero, Rimola Albert Subject: DOI: 10.1093/mnras/stad3896 Monthly Notices of the Royal Astronomical Society, 527, 4, 19-12-2023. Abstract: Sulphur depletion in the interstellar medium (ISM) is a long-standing issue, as only 1 per cent of its cosmic abundance is detected in dense molecular clouds (MCs), while it does not appear to be depleted in other environments. In addition to gas phase species, MCs also contain interstellar dust grains, which are irregular, micron-sized, solid aggregates of carbonaceous materials, and/or silicates. Grains provide a surface where species can meet, accrete, and react. Although freeze-out of sulphur on to dust grains could explain its depletion, only OCS and, tentatively, SO2 were observed on their surfaces. Therefore, it is our aim to investigate the interaction between sulphur-containing species and the exposed mineral core of the grains at a stage prior to when sulphur depletion is observed. Here, the grain core is represented by olivine nanoclusters, one of the most abundant minerals in the ISM, with composition Mg4Si2O8 and Mg3FeSi2O8. We performed a series of quantum mechanical calculations to characterize the adsorption of nine S-bearing species, both neutral and charged, on to the nanoclusters. Our calculations reveal that the Fe–S interaction is preferred to Mg–S, causing sometimes the chemisorption of the adsorbate. These species are more strongly adsorbed on the bare dust grain silicate cores than on water ice mantles, and hence therefore likely sticking on the surface of grains forming part of the grain core. This demonstrates that the interaction of bare grains with sulphur species in cloud envelopes can determine the S-depletion observed in dense molecular clouds. 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