Molecular Dynamics Simulation of Diffusion of Low- molecular-weight Siloxanes in Polydimethylsiloxane
作者单位：College of Chemistry and Molecular SciencesWuhan University
会议名称：《中国化学会第十二届全国量子化学会议》
会议日期：2014年
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
摘 要：Migration of low-molecular-weight（LMW）siloxanes from bulk to surface plays a key role in the hydrophobicity recovery mechanism for the polydimethylsiloxane（PDMS）coated *** dynamics simulations were carried out systematically to reveal the microscopic structures and the diffusion behavior of the LMW *** length and weight dependence have been examined ***-square displacement（MSD）analysis shows that the shorter chains prefer to be accumulated into the interfacial region where the LMW siloxanes exhibit much higher diffusion *** of the methyl groups near the PDMS interface were characterized using the order parameter（S）.It was concluded that the interfacial width is around 1nm.