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题名: Determination of structure and energetics for Gibbs surface adsorption layers of binary liquid mixture 1. Acetone + water
作者: Chen, H;  Gan, W;  Wu, BH;  Wut, D;  Guo, Y;  Wang, HF
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2005-04-28
卷: 109, 期:16, 页:8053-8063
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The orientation, structure, and energetics of the vapor/acetone-water interface are studied with sum frequency generation vibrational spectroscopy (SFG-VS). We used the polarization null angle (PNA) method in SFG-VS to accurately determine the interfacial acetone molecule orientation, and we found that the acetone molecule has its C=O group pointing into bulk phase, one CH(3) group pointing up from the bulk, and the other CH3 group pointing into the bulk phase. This well-ordered interface layer induces an antiparallel structure in the second layer through dimer formation from either dipolar or hydrogen bond interactions. With a double-layer adsorption model (DAM) and Langmuir isotherm, the adsorption free energies for the first and second layer are determined as Delta G degrees(ads,1) = -1.9 +/- 0.2 kcal/mol and Delta G degrees(ads,2) = -0.9 +/- 0.2 kcal /mol, respectively. Since Delta G degrees(ads,1) is much larger than the thermal energy kT = 0.59 kcal/mol, and Delta G degrees(ads,2) is close to kT, the second layer has to be less ordered. Without either strong dipolar or hydrogen bonding interactions between the second and the third layer, the third layer should be randomly thermalized as in the bulk liquid. Therefore, the thickness of the interface is not more than two layers thick. These results are consistent with previous MD simulations for the vapor/pure acetone interface, and undoubtedly provide direct microscopic structural evidences and new insight for the understanding of liquid and liquid mixture interfaces. The experimental techniques and quantitative analysis methodology used for detailed measurement of the liquid mixture interfaces in this report can also be applied to liquid interfaces, as well as other molecular interfaces in general.
关键词[WOS]: SUM-FREQUENCY GENERATION ;  ORIENTATION-INSENSITIVE METHODOLOGY ;  H STRETCHING REGION ;  NORMAL-ALKYL CHAINS ;  X-RAY REFLECTIVITY ;  VIBRATIONAL SPECTROSCOPY ;  2ND-HARMONIC GENERATION ;  MOLECULAR-DYNAMICS ;  VAPOR INTERFACE ;  WATER-INTERFACE
语种: 英语
WOS记录号: WOS:000228603700065
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139665
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Chen, H,Gan, W,Wu, BH,et al. Determination of structure and energetics for Gibbs surface adsorption layers of binary liquid mixture 1. Acetone + water[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2005,109(16):8053-8063.
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