Agreement between Experimentally and Theoretically Estimated Orientational Distributions of Solutes at the Air/Water Interface

• Published in: Journal of physical chemistry. C Vol. 117; no. 17; pp. 8887 - 8891
• Main Authors: Kundu, Achintya, Watanabe, Hidekazu, Yamaguchi, Shoichi, Tahara, Tahei
• Format: Journal Article
• Language: English
• Published: Columbus, OH American Chemical Society 02-05-2013
• Subjects: Condensed matter: structure, mechanical and thermal properties; Equations of state, phase equilibria, and phase transitions; Exact sciences and technology; Physics; Solubility, segregation, and mixing; phase separation; Gas liquid interface; Theoretical study; Experimental result; Molecular dynamics method; Solubility
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/jp402674u

Linear and nonlinear polarization-sensitive spectroscopic techniques are employed to determine the orientational distributions of solute molecules adsorbed at the air/water interface. Each solute molecule shows very broad orientational distribution with a standard deviation ranging from 16° to 21°. The experimentally determined orientational distributions are well reproduced by classical molecular dynamics simulations. The good agreement between experimental results and theoretical calculations enables us to elucidate how the orientational distribution at the air/water interface is controlled by the chemical structure of the solute molecules.