标题: 结合xDLVO理论与全原子分子动力学模型模拟聚乙烯吡咯烷酮于银奈米微粒吸附之研究
The Modeling of Adsorption of Polyvinylpyrrolidone on Silver Nanoparticles Based on xDLVO Theory and All-atom
作者: 陈奕安
邹年棣
Chen, I-An
Tsou, Nien-Ti
材料科学与工程学系所
关键字: 分子动力学;银奈米微粒;聚乙烯吡咯烷酮;Molecular Dynamic;Silver nanoparticle;Polyvinylpyrrolidone
公开日期: 2017
摘要: 银奈米微粒广泛被运用在催化剂、生物感测器、抗菌纤维上,而为了避免银奈米微粒聚集回到块材在合成过程中需加入分散剂,而聚乙烯吡咯烷酮(PVP)因为毒性低与易溶于水与有机溶剂的特行而成为常见的分散剂,分散剂避免银奈米微粒聚集的能力为重要的议题之一。在本研究中,我们利用全原子分子动力学模拟不同链长与数量的PVP吸附在直径4.5 nm与8 nm的银奈米微粒,以及在不同晶相的银奈米表面来代替模拟直径60 nm的银奈米微粒,探讨PVP的形态与分布,并代入extended DLVO(xDLVO)理论来探讨银奈米微粒间的作用力,此研究结果预期可提供分散剂与奈米微粒溶液设计之参考。
Silver nanoparticles are widely used in catalysts, bio-detectors and antibacterial fibers. Dispersant is added in synthesis of silver nanoparticles in order to prevent the aggregation. Polyvinylpyrrolidone(PVP), due to its low toxicity and high solubility in water and organic solvents, is one of the common-used dispersants in synthesis of silver nanoparticles. The ability of the dispersant to prevent the aggregation of silver nanoparticles is an important issue. In this work, we manipulate all-atom molecular dynamic simulation to simulate the adsorption of PVP with different length and amount on silver nanoparticles with diameter of 4.5 and 8 nm. We simulate the adsorption of PVP on different crystal phase of silver planes in replace of silver nanoparticles with diameter of 60 nm. We research on the shape and distribution of PVP and apply the result to extended DLVO (xDLVO) theory to investigate the force between nanoparticles. The current study is expected to provide guidance for the design of the dispersant and nanoparticles.
URI: http://etd.lib.nctu.edu.tw/cdrfb3/record/nctu/#GT070351553
http://hdl.handle.net/11536/142375
显示于类别:Thesis