Elucidating Trace Gas Interactions with Ice Surfaces using Molecular Dynamics

[2608.14849] Elucidating Trace Gas Interactions with Ice Surfaces using Molecular Dynamics Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Physics > Chemical Physics arXiv:2608.14849 (physics) [Submitted on 14 Aug 2026] Title: Elucidating Trace Gas Interactions with Ice Surfaces using Molecular Dynamics Authors: Benjamin M. Harless , J. Daniel Gezelter View a PDF of the paper titled Elucidating Trace Gas Interactions with Ice Surfaces using Molecular Dynamics, by Benjamin M. Harless and J. Daniel Gezelter View PDF HTML (experimental) Abstract: Recent experimental work carried out by Yettapu, Manning, and Cyran on ice / vapor interfaces revealed changes in sum frequency generation (SFG) signals at ~ 3170 cm$^{-1}$ depending on whether acetone or methanol was adsorbed onto the ice at 223 K. They linked the transformation of that signal to the induced melting of the ice crystal. We present molecular dynamics modeling of their experiments using methanol and acetone layers adsorbed on the basal facet of a proton-ordered Ice-Ih crystal at temperatures of 223 K and 265 K. The width of the quasi-liquid layer (QLL), O-H bond frequencies, calculated SFG signals, and hydrogen bonding statistics all indicate changes due to the presence of the adsorbates. While we see no significant adsorbate-based differences in QLL formation, we find at 223 K that acetone preserves under-coordinated waters that are associated with a secondary water with a low frequency O-H bond, while methanol integrates more fully into the hydrogen bonding network, resulting in a narrower distribution of O-H bond frequencies. This change in hydrogen bonding produces a local modification of the electric field, which may contribute to the difference in the experimental SFG signals at low frequencies. Subjects: Chemical Physics (physics.chem-ph) Cite as: arXiv:2608.14849 [physics.chem-ph] (or arXiv:2608.14849v1 [physics.chem-ph] for this version) https://doi.org/10.48550/arXiv.2608.14849 Focus to learn more arXiv-issued DOI via DataCite Journal reference: J. Phys. Chem. C (2026) 130(28), 9932-9941 Related DOI : https://doi.org/10.1021/acs.jpcc.6c01908 Focus to learn more DOI(s) linking to related resources Submission history From: J. Daniel Gezelter [ view email ] [v1] Fri, 14 Aug 2026 19:43:12 UTC (4,457 KB) Full-text links: Access Paper: View a PDF of the paper titled Elucidating Trace Gas Interactions with Ice Surfaces using Molecular Dynamics, by Benjamin M. Harless and J. Daniel Gezelter View PDF HTML (experimental) TeX Source view license Current browse context: physics.chem-ph < prev | next > new | recent | 2026-08 Change to browse by: physics References & Citations NASA ADS Google Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab) Major funding support from

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