The+application+of+theoretical+models+in+study+of+relationship+between+spectroscopy+and+thermodynamics+in+associated+solutions研究.pdfVIP

The application of theoretical models in study of relationship between spectroscopy and thermodynamics in associated solutions Haoran Li Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China Abstract: Molecular association is a special phenomenon, which is resulted from intermolecular interaction and widely found in biological and non-biological systems. Many properties of solution are changed due to molecular association. Actually both of thermodynamic and spectroscopic properties are the reflection of microcosmic intermolecular association. Various theoretical models have been utilized to investigate the certain relationship between them. Keywords : spectroscopy; associated solution; local composition model; 1 1. Introduction It is well-known that experiment, simulation and theory are the vertexes of triangle of molecular thermodynamic study [1]. In recent years, the spectroscopy instruments have been widely utilized to research the microscopic information about solutions on the molecular scale due to the rapid development of spectroscopy techniques. Actually it is shown that spectroscopy can provide meaningful information about intermolecular interactions and microscopic structure of the solutions, especially for the association solutions. This approach can offer physically meaningful molecular parameters and fundamental cognition for development and testing of theory on solutions. Thus it is understandable that the use of these parameters obtained from spectroscopy provides an opportunity to predict macroscopic thermodynamic properties, such as vapor-liquid equilibrium (VLE), enth