A model of the surface of oxidatively treated carbon fibre based on calculations of adsorption interactions with small molecules

被引：26

作者：

Allington, RD ^{[1
]}

Attwood, D

Hamerton, I

Hay, JN

Howlin, BJ

机构：

[1] Univ Surrey, Dept Chem, Sch Phys Sci, Guildford GU2 5XH, Surrey, England

[2] British Aerosp PLC, Sowerby Res Ctr, Bristol BS12 7QW, Avon, England

来源：

COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING | 1998年 / 29卷 / 9-10期

基金：

英国工程与自然科学研究理事会;

关键词：

carbon fibre; fibre surface chemistry; molecular modelling;

D O I：

10.1016/S1359-835X(98)00011-6

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Atomistic molecular modelling has been employed using force-field techniques to simulate the adsorption of small molecules onto the surface of functionalised carbon fibres. Average energies of interaction between the fibre surfaces and adsorbates have been calculated using the SORPTION(TM) computer algorithm. By comparing modelled energies for a series of small molecules with those obtained from inverse gas chromatography measurements, the contributions of different surface functionalities to the adsorption of the small molecules have been calculated. From this, a model for the surface concentrations and chemical species of these groups has been produced. These results compare favourably with x-ray photoelectron spectroscopy (XPS) measurements of the carbon fibre surface. (C) 1998 Elsevier Science Ltd. All rights reserved.

引用

页码：1283 / 1290

页数：8

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