{"title":"通过 H-PDMS 改性技术开发高品质防水 PBG:从实验到分子动力学模拟","authors":"","doi":"10.1016/j.surfin.2024.105141","DOIUrl":null,"url":null,"abstract":"<div><p>The effective treatment and high-value application of phosphogypsum (PG) are of critical importance for the sustainable development of this construction material. However, its poor water-resistance property has limited its application in the construction field. In order to expand the application potential of phosphorous-building gypsum (PBG) as a durable material, potassium hydroxide (KOH) and hydroxyl‑terminated polydimethylsiloxane (H-PDMS) were used as the activating agent, and the water-resistant modifying agent in this study, respectively, to develop a high-quality and water-resistant PBG product. In addition, molecular dynamics was used to reveal the modification mechanism of H-PDMS and the water-resistance mechanism of KOH activating PBG. The study results show that H-PDMS can significantly improve the water-resistance performance of PBG test blocks. KOH can increase the surface activity of PBG by introducing -OH radicals, promote the reaction between H-PDMS and PBG, and form a dense hydrophobic layer on PBG, thus effectively improving its water-resistance performance. The number of surface active -OH radicals in PBG, the clustering effect of H-PDMS, and impurities in PBG can all result in different experimental and simulation outcomes. Meanwhile, the electrostatic force is an important factor influencing the adsorption of water droplets on the surface of PBG, and the reaction of H-PDMS with PBG normally occurs between Si-O and S-O. This study has systematically interpreted the working mechanism of water-resistant PBG, presenting an important significance in the utilization of PG resources.</p></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":null,"pages":null},"PeriodicalIF":5.7000,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Development of high-quality and water-resistant PBG through H-PDMS modification: From experiments to molecular dynamics simulation\",\"authors\":\"\",\"doi\":\"10.1016/j.surfin.2024.105141\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The effective treatment and high-value application of phosphogypsum (PG) are of critical importance for the sustainable development of this construction material. However, its poor water-resistance property has limited its application in the construction field. In order to expand the application potential of phosphorous-building gypsum (PBG) as a durable material, potassium hydroxide (KOH) and hydroxyl‑terminated polydimethylsiloxane (H-PDMS) were used as the activating agent, and the water-resistant modifying agent in this study, respectively, to develop a high-quality and water-resistant PBG product. In addition, molecular dynamics was used to reveal the modification mechanism of H-PDMS and the water-resistance mechanism of KOH activating PBG. The study results show that H-PDMS can significantly improve the water-resistance performance of PBG test blocks. KOH can increase the surface activity of PBG by introducing -OH radicals, promote the reaction between H-PDMS and PBG, and form a dense hydrophobic layer on PBG, thus effectively improving its water-resistance performance. The number of surface active -OH radicals in PBG, the clustering effect of H-PDMS, and impurities in PBG can all result in different experimental and simulation outcomes. Meanwhile, the electrostatic force is an important factor influencing the adsorption of water droplets on the surface of PBG, and the reaction of H-PDMS with PBG normally occurs between Si-O and S-O. This study has systematically interpreted the working mechanism of water-resistant PBG, presenting an important significance in the utilization of PG resources.</p></div>\",\"PeriodicalId\":22081,\"journal\":{\"name\":\"Surfaces and Interfaces\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":5.7000,\"publicationDate\":\"2024-09-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Surfaces and Interfaces\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2468023024012975\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surfaces and Interfaces","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2468023024012975","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Development of high-quality and water-resistant PBG through H-PDMS modification: From experiments to molecular dynamics simulation
The effective treatment and high-value application of phosphogypsum (PG) are of critical importance for the sustainable development of this construction material. However, its poor water-resistance property has limited its application in the construction field. In order to expand the application potential of phosphorous-building gypsum (PBG) as a durable material, potassium hydroxide (KOH) and hydroxyl‑terminated polydimethylsiloxane (H-PDMS) were used as the activating agent, and the water-resistant modifying agent in this study, respectively, to develop a high-quality and water-resistant PBG product. In addition, molecular dynamics was used to reveal the modification mechanism of H-PDMS and the water-resistance mechanism of KOH activating PBG. The study results show that H-PDMS can significantly improve the water-resistance performance of PBG test blocks. KOH can increase the surface activity of PBG by introducing -OH radicals, promote the reaction between H-PDMS and PBG, and form a dense hydrophobic layer on PBG, thus effectively improving its water-resistance performance. The number of surface active -OH radicals in PBG, the clustering effect of H-PDMS, and impurities in PBG can all result in different experimental and simulation outcomes. Meanwhile, the electrostatic force is an important factor influencing the adsorption of water droplets on the surface of PBG, and the reaction of H-PDMS with PBG normally occurs between Si-O and S-O. This study has systematically interpreted the working mechanism of water-resistant PBG, presenting an important significance in the utilization of PG resources.
期刊介绍:
The aim of the journal is to provide a respectful outlet for ''sound science'' papers in all research areas on surfaces and interfaces. We define sound science papers as papers that describe new and well-executed research, but that do not necessarily provide brand new insights or are merely a description of research results.
Surfaces and Interfaces publishes research papers in all fields of surface science which may not always find the right home on first submission to our Elsevier sister journals (Applied Surface, Surface and Coatings Technology, Thin Solid Films)