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Computational Chemistry Studies of Hydrophobic Modification on Nano-Meter Sized Silica Particles

Author: ZhangZhiQiang
Tutor: QuYiXin
School: Beijing University of Chemical Technology
Course: Chemical processes
Keywords: Density Functional Molecular Dynamics Monte Carlo Nano-silica Adsorption Hydrophobic
CLC: O613.72
Type: Master's thesis
Year: 2006
Downloads: 406
Quote: 0
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Abstract


Computational chemistry plays an increasingly important role in the chemicals, materials and other related industrial . Quantum chemical methods and molecular modeling is a major branch of computational chemistry . For nano-silica , already a large number of experimental studies , but also no systematic theoretical study . In this paper , we alcohols hydrophobically modified silica nano surface physical adsorption and chemical grafting using the density functional method . And calculated using the Monte Carlo and molecular dynamics methods before and after the modified silica surface with water molecules . Density functional theory with periodic boundary conditions and cluster method to study the physical adsorption properties of amorphous nano-silica surface structure as well as its small molecular adsorbate ethanol . The calculation results show that the small cluster model to study specific types of adsorption advantages cyclical slice model can truly reflect the the nano silica surface environment ; ethanol adsorption on the silica surface is mainly dependent on the hydrogen bonding , and tends to act as a hydrogen bond acceptor role . The alcohols in nano-silica surface chemical adsorption , carbon chain length and surface grafting ratio of different carbon chain length of the the positive alcohol molecules in the nano-silica model surface chemical grafting explore Modified Nano silica surface impact of the physical and chemical properties . The research results show that the grafting of alcohols by silica substrate surface environment is not obvious . Graft coverage of 25% in the number of carbon atoms in the alcohol molecule reaches 8:00 , the influence of the carbon chain length of the hydrophobic effect has been maximized . Octanol, graft ratio is below 75% , octanol

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CLC: > Mathematical sciences and chemical > Chemistry > Inorganic Chemistry > Non-metallic elements and their compounds > Part Ⅳ family of non-metallic elements (carbon and silicon ) and its compounds > Si Si
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