乙炔、乙烯和乙烷水合物的MD模拟：结构和热性质。

IF 3.3 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Chemistry - An Asian Journal Pub Date : 2025-09-19 DOI:10.1002/asia.202500409

Hakime Ghafari, Hossein Mohammadi-Manesh

{"title":"乙炔、乙烯和乙烷水合物的MD模拟：结构和热性质。","authors":"Hakime Ghafari, Hossein Mohammadi-Manesh","doi":"10.1002/asia.202500409","DOIUrl":null,"url":null,"abstract":"This paper presents MD simulation results for acetylene, ethylene, and ethane hydrates, relevant to applications across various pressures and temperatures. The study examines structure I binary clathrate hydrates of C2H2 + CH4, C2H4 + CH4, and C2H6 + CH4, focusing on their structural properties, including isobaric thermal expansion, radial distribution functions, and isothermal compressibility. Lattice parameters and their temperature and pressure dependencies were calculated using SPC/E, TIP4P/ice, TIP4P/2005, and TIP4PQ/2005 water models. Simulations with TIP4PQ/2005, incorporating constant and variable corrections, closely matched experimental values at low temperatures. The thermal expansion results, particularly for TIP4PQ/2005, showed good agreement with previous experimental data.","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e00409"},"PeriodicalIF":3.3000,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"MD Simulations of Acetylene, Ethylene, and Ethane Hydrates: Structural and Thermal Properties.\",\"authors\":\"Hakime Ghafari, Hossein Mohammadi-Manesh\",\"doi\":\"10.1002/asia.202500409\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"This paper presents MD simulation results for acetylene, ethylene, and ethane hydrates, relevant to applications across various pressures and temperatures. The study examines structure I binary clathrate hydrates of C2H2 + CH4, C2H4 + CH4, and C2H6 + CH4, focusing on their structural properties, including isobaric thermal expansion, radial distribution functions, and isothermal compressibility. Lattice parameters and their temperature and pressure dependencies were calculated using SPC/E, TIP4P/ice, TIP4P/2005, and TIP4PQ/2005 water models. Simulations with TIP4PQ/2005, incorporating constant and variable corrections, closely matched experimental values at low temperatures. The thermal expansion results, particularly for TIP4PQ/2005, showed good agreement with previous experimental data.\",\"PeriodicalId\":145,\"journal\":{\"name\":\"Chemistry - An Asian Journal\",\"volume\":\" \",\"pages\":\"e00409\"},\"PeriodicalIF\":3.3000,\"publicationDate\":\"2025-09-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemistry - An Asian Journal\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1002/asia.202500409\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemistry - An Asian Journal","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1002/asia.202500409","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

摘要

本文介绍了乙炔，乙烯和乙烷水合物的MD模拟结果，与各种压力和温度的应用有关。本研究考察了C2H2 + CH4、C2H4 + CH4和C2H6 + CH4结构I型二元笼形水合物，重点研究了它们的结构性质，包括等压热膨胀、径向分布函数和等温压缩率。采用SPC/E、TIP4P/ice、TIP4P/2005和TIP4PQ/2005水模型计算晶格参数及其温度和压力依赖关系。采用TIP4PQ/2005进行的模拟，结合恒定和可变校正，在低温下与实验值非常吻合。热膨胀结果，特别是对TIP4PQ/2005的热膨胀结果，与以往的实验数据吻合较好。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

MD Simulations of Acetylene, Ethylene, and Ethane Hydrates: Structural and Thermal Properties.

This paper presents MD simulation results for acetylene, ethylene, and ethane hydrates, relevant to applications across various pressures and temperatures. The study examines structure I binary clathrate hydrates of C₂H₂ + CH₄, C₂H₄ + CH₄, and C₂H₆ + CH₄, focusing on their structural properties, including isobaric thermal expansion, radial distribution functions, and isothermal compressibility. Lattice parameters and their temperature and pressure dependencies were calculated using SPC/E, TIP4P/ice, TIP4P/2005, and TIP4PQ/2005 water models. Simulations with TIP4PQ/2005, incorporating constant and variable corrections, closely matched experimental values at low temperatures. The thermal expansion results, particularly for TIP4PQ/2005, showed good agreement with previous experimental data.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Chemistry - An Asian Journal 化学-化学综合

CiteScore

7.00

自引率

2.40%

发文量

535

审稿时长

1.3 months

期刊介绍： Chemistry—An Asian Journal is an international high-impact journal for chemistry in its broadest sense. The journal covers all aspects of chemistry from biochemistry through organic and inorganic chemistry to physical chemistry, including interdisciplinary topics. Chemistry—An Asian Journal publishes Full Papers, Communications, and Focus Reviews. A professional editorial team headed by Dr. Theresa Kueckmann and an Editorial Board (headed by Professor Susumu Kitagawa) ensure the highest quality of the peer-review process, the contents and the production of the journal. Chemistry—An Asian Journal is published on behalf of the Asian Chemical Editorial Society (ACES), an association of numerous Asian chemical societies, and supported by the Gesellschaft Deutscher Chemiker (GDCh, German Chemical Society), ChemPubSoc Europe, and the Federation of Asian Chemical Societies (FACS).