{"title":"电场诱导的疏水性-亲水性纳米通道中乙醇-水混合物的结构和动力学特性","authors":"Abir Ghosh, Sunandini Swain, Atanu Metya","doi":"10.1039/d4cp02993c","DOIUrl":null,"url":null,"abstract":"Understanding the behavior of confined fluid mixtures under external electric fields is essential for advancing scientific knowledge and improving a wide range of technological applications, from energy systems to biological processes. The electric field widely used to investigate the phase transition of water and modification of interfacial water at the nanoscale. However, a molecular-level understanding of the interfacial layer of a confined fluid mixture under an electric field remains unexplored. In this study, we explore the structural and dynamic behavior of binary ethanol-water mixtures confined within slit like hydrophilic (mica) and hydrophobic (graphene) nanochannels under an external electric-field using classical molecular dynamics (MD) simulations. We find two distinct interfacial water layers near the hydrophilic mica surface, and a more pronounced sharp peak appears near the hydrophobic graphene sheet with increasing electric field. The density maxima of the -OH and -CH3 groups of ethanol shift towards and away from the graphene surface with an increasing electric field. Our simulations reveal that the electric field strongly impacts the inter and intralayer hydrogen bonding among water and ethanol molecules. The diffusion coefficient of water slightly increases with the electric field and then reduces with an electric field for a lower concentration of ethanol. This finding reveals that the electric field influences the desorption of interfacial water near the hydrophilic mica surface, which can be an implication for diverse technological applications like modifying surface wettability.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Electric-Field-Induced Structure and Dynamics of Ethanol-Water Mixture in Hydrophobic-hydrophilic Nanochannels\",\"authors\":\"Abir Ghosh, Sunandini Swain, Atanu Metya\",\"doi\":\"10.1039/d4cp02993c\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Understanding the behavior of confined fluid mixtures under external electric fields is essential for advancing scientific knowledge and improving a wide range of technological applications, from energy systems to biological processes. The electric field widely used to investigate the phase transition of water and modification of interfacial water at the nanoscale. However, a molecular-level understanding of the interfacial layer of a confined fluid mixture under an electric field remains unexplored. In this study, we explore the structural and dynamic behavior of binary ethanol-water mixtures confined within slit like hydrophilic (mica) and hydrophobic (graphene) nanochannels under an external electric-field using classical molecular dynamics (MD) simulations. We find two distinct interfacial water layers near the hydrophilic mica surface, and a more pronounced sharp peak appears near the hydrophobic graphene sheet with increasing electric field. The density maxima of the -OH and -CH3 groups of ethanol shift towards and away from the graphene surface with an increasing electric field. Our simulations reveal that the electric field strongly impacts the inter and intralayer hydrogen bonding among water and ethanol molecules. The diffusion coefficient of water slightly increases with the electric field and then reduces with an electric field for a lower concentration of ethanol. This finding reveals that the electric field influences the desorption of interfacial water near the hydrophilic mica surface, which can be an implication for diverse technological applications like modifying surface wettability.\",\"PeriodicalId\":99,\"journal\":{\"name\":\"Physical Chemistry Chemical Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2024-10-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Chemistry Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1039/d4cp02993c\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4cp02993c","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Electric-Field-Induced Structure and Dynamics of Ethanol-Water Mixture in Hydrophobic-hydrophilic Nanochannels
Understanding the behavior of confined fluid mixtures under external electric fields is essential for advancing scientific knowledge and improving a wide range of technological applications, from energy systems to biological processes. The electric field widely used to investigate the phase transition of water and modification of interfacial water at the nanoscale. However, a molecular-level understanding of the interfacial layer of a confined fluid mixture under an electric field remains unexplored. In this study, we explore the structural and dynamic behavior of binary ethanol-water mixtures confined within slit like hydrophilic (mica) and hydrophobic (graphene) nanochannels under an external electric-field using classical molecular dynamics (MD) simulations. We find two distinct interfacial water layers near the hydrophilic mica surface, and a more pronounced sharp peak appears near the hydrophobic graphene sheet with increasing electric field. The density maxima of the -OH and -CH3 groups of ethanol shift towards and away from the graphene surface with an increasing electric field. Our simulations reveal that the electric field strongly impacts the inter and intralayer hydrogen bonding among water and ethanol molecules. The diffusion coefficient of water slightly increases with the electric field and then reduces with an electric field for a lower concentration of ethanol. This finding reveals that the electric field influences the desorption of interfacial water near the hydrophilic mica surface, which can be an implication for diverse technological applications like modifying surface wettability.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.