The Department of Chemical Physics, The Weizmann Institute of Science, Rehovot 76100, Israel.
J Phys Chem B. 2011 Dec 8;115(48):14301-10. doi: 10.1021/jp205773c. Epub 2011 Oct 12.
We extend our statistical mechanical theory of the glass transition from examples consisting of point particles to molecular liquids with internal degrees of freedom. As before, the fundamental assertion is that supercooled liquids are ergodic, although becoming very viscous at lower temperatures, and are therefore describable in principle by statistical mechanics. The theory is based on analyzing the local neighborhoods of each molecule, and a statistical mechanical weight is assigned to every possible local organization. This results in an approximate theory that is in very good agreement with simulations regarding both thermodynamical and dynamical properties.
我们将玻璃化转变的统计力学理论从由点粒子组成的例子扩展到具有内部自由度的分子液体。与以前一样，基本假设是过冷液体是遍历的，尽管在较低温度下变得非常粘稠，因此原则上可以用统计力学来描述。该理论基于分析每个分子的局部邻域，并为每个可能的局部组织分配一个统计力学权重。这导致了一个与模拟在热力学和动力学性质方面都非常吻合的近似理论。
