Theoretical study of glass transition on the basis of the Free energy landscape

我在自由能景观（FEL）框架的基础上研究了玻璃化过程。首先，我证明了构型熵由两项组成，一项来自标准构型熵，另一项来自FEL盆地之间的动力学。利用FEL图像研究了硬球系统的弛豫时间，结果表明Vogel-Fulcher关系成立，弛豫时间的发散可归因于协同重排区域的增加。利用MD模拟，研究了二维Lennard-Jones-Gauss（LJG）过冷液体的玻璃化过程，并首次获得了该过程的FEL。我还确定了三维LJG液体的三个特征温度，并证明这些温度满足odagaki规则。基于FEL图像分析了高聚物的介电弛豫，表明仅从介电弛豫就可以确定三个特征温度。

I studied the vitrification process on the bas is of the free energy landscape (FEL) framework. First, I showed that the configurationalentropy consists of two terms, one from the standard configurational entropy and the other from the dynamics among the basins of the FEL. The relaxation time of the hard sphere system is investigated using the FEL picture and it is shown that the Vogel-Fulcher relation holds and the divergence of the relaxation time could be attributed to the increase of the cooperatively rearranging region. Using the MD simulation, I also studied the glass forming process of the 2D Lennard-Jones-Gauss(LJG) super cooled liquid and obtained for the first time the FEL for the process. I also determined the three characteristic temperatures of the 3D LJG liquid and showed that these temperatures satisfy the Odagaki-rule. The dielectric relaxation of high polymers was analyzed on the basis of the FEL picture and it was shown that three characteristic temperatures could be determined from the dielectric relaxation alone.