[1]屈 进,孙 静,周荣慧,等.一种硫醚链修饰的金表面自组装膜中链及 苯环间的相关性[J].常州大学学报(自然科学版),2010,(03):69-73.
 Q U Jin,S UN Jing,ZHOU Rong -hui,et al.Investigation of Correlations Between the Chains and Their Phenyl Rings in a Self -Assembled Gold Membrane Modified by Thiol -Terminated Asymmetric Hydroquinonyl Oligoethers[J].Journal of Changzhou University(Natural Science Edition),2010,(03):69-73.
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一种硫醚链修饰的金表面自组装膜中链及 苯环间的相关性()
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常州大学学报(自然科学版)[ISSN:2095-0411/CN:32-1822/N]

卷:
期数:
2010年03期
页码:
69-73
栏目:
出版日期:
2010-09-25

文章信息/Info

Title:
Investigation of Correlations Between the Chains and Their Phenyl Rings in a Self -Assembled Gold Membrane Modified by Thiol -Terminated Asymmetric Hydroquinonyl Oligoethers
作者:
屈 进 孙 静 周荣慧 闫朋克 殷开梁
常州大学石油化工学院计算中心, 江苏 常州 213164
Author(s):
Q U Jin S UN Jing ZHOU Rong -hui YAN Peng -ke YIN Kai -liang
Computer Center of School of Pet rochemical Engineering , Changzhou University , Changzhou 213164 , China
关键词:
不对称硫醚链SAM 膜分子动力学相关性判据
Keywords:
thio l -terminated asymmet ric hydroquino ny l olig oether (TTOE)SAM model mo lecular dynamics simulation co rrela tion crite rio n
分类号:
O 641.3   
文献标志码:
A
摘要:
利用分子动力学模拟, 对由含苯环的不对称硫醚链(TTOE) 以3 × 3R30°方式, 化学修饰在金表面构成的一种SAM 膜模型, 进行了链及苯环间相关性以及热敏性研究。相关性以判据判定。通过对判据所示相关性的合理性探讨, 界定了一种平 行次序参数大于0.7 , 或者垂直次序参数小于-0.35 , 且质心距离小于0.5 nm 的相关性判据。考察了温度对链及苯环间相关性 的影响。研究发现, 随着温度的升高, 链及苯环间相关关系发生了一些变化, 相关程度呈减少趋势, 这与随温度升高链的运动 自由度增加相一致。当温度超过600 K 时, 苯环间相关性消失, 这对链间电子传输不利。相对于不对称硫醚链修饰的金纳米粒 子, 此种SAM 模型的热敏性较高。
Abstract:
:A SAM membrane model wi th some thiol -te rminated asymmetric hydroquino ny l o ligoethers (T TOEs)chemically adsorbed o n Au (111)surface by a 3 × 3R30 mo de w as co nst ructed to simula te an ordered mo no lay er membrane .Molecular dynamics simulatio n w as perfo rmed to investigate correlatio ns between phenyl ring s and/o r T TO E chains as w ell as thermo -sensi tivity of the SAM model .Af te r di scussion , a relat ively rat ional cri terion wi th a parallel order parameter mo re than 0.7 , a ver tical o rder parameter less than -0.35 and a cent roid distance less than 0.5 nm w as determined .The inf luences of higher temperature o n the cor relat ions w ere also discussed .It w as found that the co rrelations chang e in some deg ree and decline w hile the temperature rises , w hich ag rees wi th the increasing deg ree of f reedom in mo vement .When the temperature is more than 600 K , the co rrelations betw een the pheny l ring s disappear w hich is a disadvantage to the conduction of elect rons o ver chains .So , this SAM model has a higher thermo -sensi tivity than those A u nanopa rticles packed by T TOE chains .

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备注/Memo

备注/Memo:
基金项目:江苏省高校自然科学研究计划(08KJB150006) 作者简介:屈进(1985 -), 男, 江苏南京人, 硕士研究生;联系人:殷开梁。
更新日期/Last Update: 2010-09-25