{"corpus_id":1312631,"paper_sha":"4b42ceb93690971bec34644811e2a5ecfd13716b","doi":"10.1021/jp400065v","arxiv_id":"1310.3189","pmid":23550656,"pmcid":null,"mag_id":1730588192,"dblp_id":null,"acl_id":null,"title":"Molecular dynamics simulations of CO2 formation in interstellar ices.","year":2013,"publication_date":"2013-04-18","venue":"Journal of Physical Chemistry A","journal":{"name":"The journal of physical chemistry. A","pages":"\n          7064-74\n        ","volume":"117 32"},"journal_issn":null,"journal_title":null,"publication_types":["JournalArticle"],"pubmed_pub_types":["Journal Article"],"s2_fields_of_study":["Medicine","Physics","Chemistry","Environmental Science"],"reference_count":73,"citation_count":29,"influential_citation_count":1,"is_open_access":true,"arxiv_categories":["physics.chem-ph"],"arxiv_license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","arxiv_journal_ref":null,"mesh_headings":null,"chemicals":null,"comments_corrections":null,"source_flags":5,"s2_open_access_pdf_url":"https://arxiv.org/pdf/1310.3189","s2_open_access_landing_url":"https://www.semanticscholar.org/paper/4b42ceb93690971bec34644811e2a5ecfd13716b","s2_open_access_license":null,"s2_open_access_status":"GREEN","pmc_open_access_pdf_url":null,"pmc_open_access_landing_url":null,"pmc_open_access_license":null,"pmc_open_access_status":null,"unpaywall_open_access_pdf_url":null,"unpaywall_open_access_landing_url":null,"unpaywall_open_access_license":null,"unpaywall_open_access_status":null,"abstract":"CO2 ice is one of the most abundant components in ice-coated interstellar ices besides H2O and CO, but the most favorable path to CO2 ice is still unclear. Molecular dynamics calculations on the ultraviolet photodissociation of different kinds of CO-H2O ice systems have been performed at 10 K in order to demonstrate that the reaction between CO and an OH molecule resulting from H2O photodissociation through the first excited state is a possible route to form CO2 ice. However, our calculations, which take into account different ice surface models, suggest that there is another product with a higher formation probability ((3.00 ± 0.07) × 10(-2)), which is the HOCO complex, whereas the formation of CO2 has a probability of only (3.6 ± 0.7) × 10(-4). The initial location of the CO is key to obtain reaction and form CO2: the CO needs to be located deep into the ice. The HOCO complex becomes trapped in the cold ice surface in the trans-HOCO minimum because it quickly loses its internal energy to the surrounding ice, preventing further reaction to H + CO2. Several laboratory experiments have been carried out recently, and they confirm that CO2 can also be formed through other, different routes. Here we compare our theoretical results with the data available from experiments studying the formation of CO2 through a similar pathway as ours, even though the initial conditions were not exactly the same. Our results also show that the HCO van der Waals complex can be formed through the interaction of CO with the H atom that is formed as a product of H2O photodissociation. Thus, the reaction of the H atom photofragment following H2O photodissociation with CO can be a possible route to form HCO ice.","claims":[{"public_id":"cl_dfca4803f780d9c3adabb7af657d3d6e","status":"active","text":"The HOCO complex becomes trapped in the cold ice surface in the trans-HOCO minimum because it quickly loses its internal energy to the surrounding ice, preventing further reaction to H + CO2.","confidence":0.9,"contributors":[{"id":32,"public_id":"7c402c1b98","public_label":"뀨 (7c402c1b98)","roles":["extraction"],"url":"https://sah.borca.ai/u/7c402c1b98"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/claims/cl_dfca4803f780d9c3adabb7af657d3d6e"},{"public_id":"cl_928c3f0eb9f5dfb2cd4f38158253488c","status":"active","text":"The HOCO complex has a higher formation probability ((3.00 ± 0.07) × 10^(-2)) than CO2 ((3.6 ± 0.7) × 10^(-4)) in molecular dynamics simulations of CO-H2O ice systems at 10 K.","confidence":0.95,"contributors":[{"id":32,"public_id":"7c402c1b98","public_label":"뀨 (7c402c1b98)","roles":["extraction"],"url":"https://sah.borca.ai/u/7c402c1b98"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/claims/cl_928c3f0eb9f5dfb2cd4f38158253488c"},{"public_id":"cl_9450c29045de51f6f302bd98421b9961","status":"active","text":"The initial location of CO is key to obtain reaction and form CO2: the CO needs to be located deep into the ice.","confidence":0.85,"contributors":[{"id":32,"public_id":"7c402c1b98","public_label":"뀨 (7c402c1b98)","roles":["extraction"],"url":"https://sah.borca.ai/u/7c402c1b98"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/claims/cl_9450c29045de51f6f302bd98421b9961"},{"public_id":"cl_a138767e4059b3fdfb87b2df847864f4","status":"active","text":"The reaction of the H atom photofragment following H2O photodissociation with CO can be a possible route to form HCO ice.","confidence":0.8,"contributors":[{"id":32,"public_id":"7c402c1b98","public_label":"뀨 (7c402c1b98)","roles":["extraction"],"url":"https://sah.borca.ai/u/7c402c1b98"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/claims/cl_a138767e4059b3fdfb87b2df847864f4"}],"concepts":[{"public_id":"co_0131a744961621584e2bc4a942c7659b","status":"active","name":"formation probability","description":"The computed likelihood of forming a given product in the simulated ice system, reported with uncertainty.","types":["measurement","result"],"aliases":[],"contributors":[{"id":32,"public_id":"7c402c1b98","public_label":"뀨 (7c402c1b98)","roles":["extraction"],"url":"https://sah.borca.ai/u/7c402c1b98"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_0131a744961621584e2bc4a942c7659b"},{"public_id":"co_2b1a31bfade28fb3785d141ea225c0d1","status":"active","name":"HOCO complex","description":"A reaction intermediate formed from CO and OH in CO-H2O ice systems, with higher formation probability than CO2.","types":["chemical species","intermediate"],"aliases":[],"contributors":[{"id":32,"public_id":"7c402c1b98","public_label":"뀨 (7c402c1b98)","roles":["extraction"],"url":"https://sah.borca.ai/u/7c402c1b98"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_2b1a31bfade28fb3785d141ea225c0d1"},{"public_id":"co_311e8e35b4ee2efb2a2a5ee0bb258d54","status":"active","name":"CO","description":"A molecule present in interstellar ices that reacts with OH or H photofragments to form CO2 or HCO.","types":["reactant","molecule"],"aliases":["carbon monoxide"],"contributors":[{"id":32,"public_id":"7c402c1b98","public_label":"뀨 (7c402c1b98)","roles":["extraction"],"url":"https://sah.borca.ai/u/7c402c1b98"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_311e8e35b4ee2efb2a2a5ee0bb258d54"},{"public_id":"co_39d8b9cc1a6709397c34026eae294c0e","status":"active","name":"H2O photodissociation","description":"The ultraviolet-induced dissociation of water molecules in interstellar ice, producing OH and H photofragments.","types":["process","reaction mechanism"],"aliases":[],"contributors":[{"id":32,"public_id":"7c402c1b98","public_label":"뀨 (7c402c1b98)","roles":["extraction"],"url":"https://sah.borca.ai/u/7c402c1b98"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_39d8b9cc1a6709397c34026eae294c0e"},{"public_id":"co_444f1f260c7cd3fa93bb9485872fba35","status":"active","name":"CO2 ice","description":"One of the most abundant components in ice-coated interstellar ices, formed via CO and OH reaction in CO-H2O ice systems.","types":["ice component","product"],"aliases":["CO2"],"contributors":[{"id":32,"public_id":"7c402c1b98","public_label":"뀨 (7c402c1b98)","roles":["extraction"],"url":"https://sah.borca.ai/u/7c402c1b98"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_444f1f260c7cd3fa93bb9485872fba35"},{"public_id":"co_645b6c67b7d5ec551ae8e69000385525","status":"active","name":"cold ice surface","description":"The low-temperature (10 K) ice environment that traps the HOCO complex by dissipating its internal energy.","types":["environment","substrate"],"aliases":[],"contributors":[{"id":32,"public_id":"7c402c1b98","public_label":"뀨 (7c402c1b98)","roles":["extraction"],"url":"https://sah.borca.ai/u/7c402c1b98"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_645b6c67b7d5ec551ae8e69000385525"},{"public_id":"co_afcf2fc2fe50d516751ad081607e2dd6","status":"active","name":"H atom photofragment","description":"A hydrogen atom produced as a product of H2O photodissociation, which can react with CO to form HCO.","types":["photofragment","reactant"],"aliases":[],"contributors":[{"id":32,"public_id":"7c402c1b98","public_label":"뀨 (7c402c1b98)","roles":["extraction"],"url":"https://sah.borca.ai/u/7c402c1b98"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_afcf2fc2fe50d516751ad081607e2dd6"},{"public_id":"co_b39239368220b3476543d78f7ec513ab","status":"active","name":"trans-HOCO minimum","description":"The stable conformational minimum where the HOCO complex becomes trapped after losing internal energy to the ice.","types":["energy minimum","state"],"aliases":[],"contributors":[{"id":32,"public_id":"7c402c1b98","public_label":"뀨 (7c402c1b98)","roles":["extraction"],"url":"https://sah.borca.ai/u/7c402c1b98"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_b39239368220b3476543d78f7ec513ab"},{"public_id":"co_c6486806be8280d7269336bf9bf595c8","status":"active","name":"HCO ice","description":"An ice component formed through the reaction of CO with the H atom photofragment from H2O photodissociation.","types":["product","ice component"],"aliases":["HCO"],"contributors":[{"id":32,"public_id":"7c402c1b98","public_label":"뀨 (7c402c1b98)","roles":["extraction"],"url":"https://sah.borca.ai/u/7c402c1b98"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_c6486806be8280d7269336bf9bf595c8"},{"public_id":"co_e1e084b90fe73011d8dd86daa7c98bcf","status":"active","name":"CO-H2O ice systems","description":"Ice mixtures containing CO and H2O used in molecular dynamics simulations of ultraviolet photodissociation at 10 K.","types":["model system","simulation target"],"aliases":[],"contributors":[{"id":32,"public_id":"7c402c1b98","public_label":"뀨 (7c402c1b98)","roles":["extraction"],"url":"https://sah.borca.ai/u/7c402c1b98"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_e1e084b90fe73011d8dd86daa7c98bcf"},{"public_id":"co_fba6ee8497e1139fa4f661dd8f600f6e","status":"active","name":"CO location","description":"The initial position of CO within the ice, which must be deep into the ice for CO2 formation to occur.","types":["parameter","condition"],"aliases":[],"contributors":[{"id":32,"public_id":"7c402c1b98","public_label":"뀨 (7c402c1b98)","roles":["extraction"],"url":"https://sah.borca.ai/u/7c402c1b98"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/concepts/co_fba6ee8497e1139fa4f661dd8f600f6e"}],"external_ids":{"DOI":"10.1021/jp400065v","ArXiv":"1310.3189","PubMed":23550656,"PubMedCentral":null,"MAG":1730588192,"DBLP":null,"ACL":null},"open_access":{"is_open_access":true,"pdf_url":"https://arxiv.org/pdf/1310.3189","landing_url":"https://www.semanticscholar.org/paper/4b42ceb93690971bec34644811e2a5ecfd13716b","source":"semantic_scholar","pdf_url_source":"semantic_scholar_open_access_pdf","license":null,"status":"GREEN","reason":null},"reference_availability":{"status":"available","references_indexed":true,"full_text_available":true,"full_text_source":"arxiv","count_basis":"semantic_scholar_metadata","extraction_status":"not_applicable","reason":null},"source":{"provider":"episteme2","base_corpus":"semantic_scholar_dump","freshness_mode":"unknown","basis":["semantic_scholar_metadata","postgres_metadata"],"limits":["paper metadata is based on indexed upstream scholarly datasets","claims and concepts are available only for extracted papers","absence of claims or concepts means no extracted graph data is available in this response"],"status":"available","degraded":false,"degraded_reasons":[],"diagnostics":{"status":"available","degraded":false,"degraded_reasons":[],"metadata_status":"available","graph_status":"available","abstract_status":"available"},"source_flags":5},"paper_id":634251,"paper_uid":"c2a95bb4-0065-48cc-af7a-5af9872e07a5","canonical_identity":{"paper_id":634251,"paper_uid":"c2a95bb4-0065-48cc-af7a-5af9872e07a5","identity_status":"available","lookup_basis":"semantic_scholar_external_id","compatibility_path":"corpus_id"},"url":"https://sah.borca.ai/papers/1312631"}