【摘要】 采用分子动力学模拟方法研究了烷烃混合物在石墨烯表面取向的过程.研究结果表明,模拟温度能够改变链取向的方向,相对较低的温度对链垂直表面取向有利,相对较高的温度对链平行于表面取向有利;温度升高短链烷烃会发生脱离混合物的情况,且温度越高发生脱离行为的烷烃数目越多.烷烃链与石墨烯的相互作用在此过程中起重要作用.更多还原

【Abstract】 The orientation of alkane mixtures on graphene was studied by molecular dynamics simulation. It has been found that the orientation is affected by the simulation temperature. The alkane chains are laid perpendicular to the graphene at low temperature and parallel to the surface at high temperature. As the temperature increases,some of the shorter alkane chains will leave the mixture,and the number of these shorter alkane chains will gradually increase.更多还原