Ni 纳米膜表面吸附的力学特性 分子动力学模拟.pdfVIP

第 19 卷 　第 5 期 传 感 技 术 学 报 Vol . 19 　N o . 5 2006 年 10 月 CHIN ES E J OU RNAL O F S EN SORS AND AC TUA TORS Oct . 2006 Molecular Dynamics Simulation of the Mechanical Properties of Biomolecules Adsorption on Ni Nanof il m YA N G Z heny u , Z H A O Yap u ( ( ) ) S tate Key L aboratory of N onlinear Mechanics L N M , I nstitute of Mechanics , Chinese A cademy of Sciences , Beij ing 100080 , China Abstract :Ba sed on Conden sedp ha se Op timized Molecular Pot ential s for Ato mi stic Simulation St u die s (COM PA SS) force fiel d , t he sizedep endent p rop ertie s of Ni nanofilm are st u died by molecular dynamic s ( MD) simulation , and t he eff ect s of t he mechanical p rop ertie s by biomolecule adsorp tion i s al so inve stiga t ed . The re sult s show t hat t he binding st ren gt h increa se s wit h t he t hickne ss of t he Ni nanofilm . The ela s tic mo dulu s of Ni nanofilm al so increa se s wit h increa sing t hickne ss of t he Ni nanofilm . The adsorp tion of hi stidine on Ni surface can rai se t he ela stic mo dulu s by 1 to 2 GPa w hich identifie s t he import ance of t he o rient ation of molecule . Key words :molecular dynamic s ; COM PA SS force fiel d ; adsorp tion ; ela stic mo dulu s ; size effect EEACC :2575D 生物分子在Ni 纳米膜表面吸附的力学特性:分子动力学模拟 杨振宇 ,赵亚溥 ( 中国科学院力学研究所非线性力学国家重点实验室 ,北京 100080) 摘 　要 :采用 COM PA SS 力场 ,通过分子动力学模拟 ,研究了 Ni 纳米薄膜的弹性模量的尺寸效应 , 以及生物分子吸附在 Ni 表面对其力学性能的影响. 计算结果表明 ,随着厚度的增大 ,吸附强度也在增强 ;Ni 纳米薄膜的弹性模量随着膜厚的减小而减 小. 氨基酸在 Ni 表面的吸附能够提高其弹性模量 1～2