{"title":"电场对一氧化碳凝块水合物的影响。","authors":"Smita Rai, Dhurba Rai","doi":"10.1021/acs.jpca.4c05074","DOIUrl":null,"url":null,"abstract":"<p><p>We consider carbon monoxide (CO) confined in the hydrogen-bonded building blocks of sI and sII clathrate hydrates, viz., (5<sup>12</sup>, 5<sup>12</sup>6<sup>2</sup>, 5<sup>12</sup>6<sup>4</sup>) cages, within the density functional theory-based calculations. We study their response to the applied electric fields in terms of changes in the geometrical parameters, dipole moment, HOMO-LUMO gap, and vibrational frequency shift. We examine the stability of CO clathrate hydrate building block cages and identify a possible indication of the field-induced release of CO.</p>","PeriodicalId":2,"journal":{"name":"ACS Applied Bio Materials","volume":null,"pages":null},"PeriodicalIF":4.6000,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Electric Field Influence on CO Clathrate Hydrates.\",\"authors\":\"Smita Rai, Dhurba Rai\",\"doi\":\"10.1021/acs.jpca.4c05074\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>We consider carbon monoxide (CO) confined in the hydrogen-bonded building blocks of sI and sII clathrate hydrates, viz., (5<sup>12</sup>, 5<sup>12</sup>6<sup>2</sup>, 5<sup>12</sup>6<sup>4</sup>) cages, within the density functional theory-based calculations. We study their response to the applied electric fields in terms of changes in the geometrical parameters, dipole moment, HOMO-LUMO gap, and vibrational frequency shift. We examine the stability of CO clathrate hydrate building block cages and identify a possible indication of the field-induced release of CO.</p>\",\"PeriodicalId\":2,\"journal\":{\"name\":\"ACS Applied Bio Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.6000,\"publicationDate\":\"2024-11-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ACS Applied Bio Materials\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1021/acs.jpca.4c05074\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/10/23 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, BIOMATERIALS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Bio Materials","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpca.4c05074","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/10/23 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"MATERIALS SCIENCE, BIOMATERIALS","Score":null,"Total":0}
引用次数: 0
摘要
在基于密度泛函理论的计算中，我们考虑了一氧化碳（CO）在 sI 和 sII 克拉水合物氢键构件（即 (512, 51262, 51264) 笼）中的限制。我们从几何参数、偶极矩、HOMO-LUMO 间隙和振动频移的变化角度研究了它们对外加电场的响应。我们研究了一氧化碳水合物结构单元笼的稳定性，并确定了电场诱导一氧化碳释放的可能迹象。
Electric Field Influence on CO Clathrate Hydrates.
We consider carbon monoxide (CO) confined in the hydrogen-bonded building blocks of sI and sII clathrate hydrates, viz., (512, 51262, 51264) cages, within the density functional theory-based calculations. We study their response to the applied electric fields in terms of changes in the geometrical parameters, dipole moment, HOMO-LUMO gap, and vibrational frequency shift. We examine the stability of CO clathrate hydrate building block cages and identify a possible indication of the field-induced release of CO.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
