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Determination of structure and energetics for Gibbs surface adsorption layers of binary liquid mixture 1. Acetone + water
Chen, H; Gan, W; Wu, BH; Wut, D; Guo, Y; Wang, HF
刊名JOURNAL OF PHYSICAL CHEMISTRY B
2005-04-28
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
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
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.
语种英语
WOS记录号WOS:000228603700065
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139665
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
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GB/T 7714
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.
APA Chen, H,Gan, W,Wu, BH,Wut, D,Guo, Y,&Wang, HF.(2005).Determination of structure and energetics for Gibbs surface adsorption layers of binary liquid mixture 1. Acetone + water.JOURNAL OF PHYSICAL CHEMISTRY B,109(16),8053-8063.
MLA Chen, H,et al."Determination of structure and energetics for Gibbs surface adsorption layers of binary liquid mixture 1. Acetone + water".JOURNAL OF PHYSICAL CHEMISTRY B 109.16(2005):8053-8063.
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