对芘LB膜的分子力学与分子图形学研究

MOLECULAR MECHANICS AND MOLECULAR GRAPHICS STUDY OF PYRENE LB FILM

分子力学与分子图形学已在化学研究中得到广泛应用，然而在Ｌａｎｇｍｕｉｒ－Ｂｌｏｄｇｅｔｔ（ＬＢ）膜研究中的应用却很少。本文对芘ＬＢ膜的结构进行了分子力学与分子图形学的研究。分子力学与分子图形学一起用来研究并预测芘ＬＢ膜的结构，我们在微机上研制的分子力学与分子图形学软件，可计算并显示ＬＢ膜的三维分子模型，并能计算单分子面积。分子力学的研究发现了芘ＬＢ膜的可能结构，计算过程和结果可由分子图形程序同步显示。

Molecular mechanics and molecular graphics have been found wide applications in many aspects of chemistry. However, seldom efforts have been put on the study of Langmuir-Blodgett (LB)films using molecular mechanics and molecular graphics. This paper describes the study of the pyrene LB film by using these methods.Both molecular mechanics and molecular graphics were used to study and predict the structure of pyrene LB film. The molecular mechanics and molecular graphics programs running on microcomputer which we developed can calculate and display three-dimensional molecular models in LB films and measure the area per molecule. Molecular mechanics investigation was applied to find the most probable configuration of pyrene LB film, and the calculation processes and results were shown by molecular graphics.