Adhesive Strength of Hexadecane on Different Iron Compounds: an MD Approach

Author:

Ta Dinh Hien

Abstract

The lubricity of alkane is a research target for numerous tribological applications in either industrial area or fundamental scientific studies. In the current work, a comparative investigation using a classical molecular dynamics (MD) method is carried out to investigate the effect of pure iron and its oxide surfaces on structural properties, adsorption ability of hexadecane (C16H34). A reliable force field (FF) of condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) is employed to describe the intra- and intermolecular interactions for hexadecane and its interaction with iron oxide surfaces, while the interaction between hexadecane and pure iron is derived from an ab initio result. Regarding the surfaces, the pure iron surfaces are considered using embedded-atom method/Finnis-Sinclair potential (EAM/FS), while the iron oxide surfaces are constructed using the traditional Buckingham force field. The results reveal that hexadecane shows preferential adsorption on iron oxide surfaces compared to pure iron.

Publisher

Ho Chi Minh City University of Technology and Education

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3