{"title":"聚合物共混纳米颗粒结构和分子特性的分子模拟","authors":"","doi":"10.1016/j.molliq.2024.125602","DOIUrl":null,"url":null,"abstract":"<div><p>Structural and molecular properties of homopolymer and polymer-blend nanoparticles were studied via Monte Carlo simulation of coarse-grained <em>polyethylene-like</em> models with different interchain interactions. For stronger interchain interaction, homopolymer nanoparticles become more compacted structures accompanied by higher bulk densities with sharper surface profiles. For polymer-blend nanoparticles, chain components with weaker/stronger interchain interaction tend to stay in the surface/bulk region and their density profiles exhibit uneven distribution. Near the surface, end/middle monomers are more segregated/depleted for stronger interchain interaction., Both bond and chain exhibit relatively random orientation in the bulk region, but they have noticeably anisotropic orientation, especially near the surface. Compared to the homopolymer nanoparticles, chain components in polymer-blend structures have more distortion, mostly near the surface. For stronger interchain interaction, polymers gain a larger fraction of <em>gauche</em> conformation in the bulk region and nanoparticles become denser packed structures.</p></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":null,"pages":null},"PeriodicalIF":5.3000,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular simulation on structural and molecular properties of polymer-blend nanoparticles\",\"authors\":\"\",\"doi\":\"10.1016/j.molliq.2024.125602\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Structural and molecular properties of homopolymer and polymer-blend nanoparticles were studied via Monte Carlo simulation of coarse-grained <em>polyethylene-like</em> models with different interchain interactions. For stronger interchain interaction, homopolymer nanoparticles become more compacted structures accompanied by higher bulk densities with sharper surface profiles. For polymer-blend nanoparticles, chain components with weaker/stronger interchain interaction tend to stay in the surface/bulk region and their density profiles exhibit uneven distribution. Near the surface, end/middle monomers are more segregated/depleted for stronger interchain interaction., Both bond and chain exhibit relatively random orientation in the bulk region, but they have noticeably anisotropic orientation, especially near the surface. Compared to the homopolymer nanoparticles, chain components in polymer-blend structures have more distortion, mostly near the surface. For stronger interchain interaction, polymers gain a larger fraction of <em>gauche</em> conformation in the bulk region and nanoparticles become denser packed structures.</p></div>\",\"PeriodicalId\":371,\"journal\":{\"name\":\"Journal of Molecular Liquids\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":5.3000,\"publicationDate\":\"2024-07-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Liquids\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0167732224016611\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Liquids","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0167732224016611","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Molecular simulation on structural and molecular properties of polymer-blend nanoparticles
Structural and molecular properties of homopolymer and polymer-blend nanoparticles were studied via Monte Carlo simulation of coarse-grained polyethylene-like models with different interchain interactions. For stronger interchain interaction, homopolymer nanoparticles become more compacted structures accompanied by higher bulk densities with sharper surface profiles. For polymer-blend nanoparticles, chain components with weaker/stronger interchain interaction tend to stay in the surface/bulk region and their density profiles exhibit uneven distribution. Near the surface, end/middle monomers are more segregated/depleted for stronger interchain interaction., Both bond and chain exhibit relatively random orientation in the bulk region, but they have noticeably anisotropic orientation, especially near the surface. Compared to the homopolymer nanoparticles, chain components in polymer-blend structures have more distortion, mostly near the surface. For stronger interchain interaction, polymers gain a larger fraction of gauche conformation in the bulk region and nanoparticles become denser packed structures.
期刊介绍:
The journal includes papers in the following areas:
– Simple organic liquids and mixtures
– Ionic liquids
– Surfactant solutions (including micelles and vesicles) and liquid interfaces
– Colloidal solutions and nanoparticles
– Thermotropic and lyotropic liquid crystals
– Ferrofluids
– Water, aqueous solutions and other hydrogen-bonded liquids
– Lubricants, polymer solutions and melts
– Molten metals and salts
– Phase transitions and critical phenomena in liquids and confined fluids
– Self assembly in complex liquids.– Biomolecules in solution
The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include:
– Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.)
– Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.)
– Light scattering (Rayleigh, Brillouin, PCS, etc.)
– Dielectric relaxation
– X-ray and neutron scattering and diffraction.
Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.