Department of Physics, Brandeis University, Waltham, Massachusetts 02254, USA.
J Chem Phys. 2011 Sep 14;135(10):104115. doi: 10.1063/1.3635775.
In self-assembly processes, kinetic trapping effects often hinder the formation of thermodynamically stable ordered states. In a model of viral capsid assembly and in the phase transformation of a lattice gas, we show how simulations in a self-assembling steady state can be used to identify two distinct mechanisms of kinetic trapping. We argue that one of these mechanisms can be adequately captured by kinetic rate equations, while the other involves a breakdown of theories that rely on cluster size as a reaction coordinate. We discuss how these observations might be useful in designing and optimising self-assembly reactions.
在自组装过程中，动力学捕获效应常常阻碍热力学稳定有序状态的形成。在病毒衣壳组装的模型和格气的相变中，我们展示了如何在自组装的稳定态下进行模拟，以识别两种不同的动力学捕获机制。我们认为，其中一种机制可以通过动力学速率方程来充分捕捉，而另一种则涉及到依赖簇大小作为反应坐标的理论的崩溃。我们讨论了这些观察结果如何在设计和优化自组装反应中可能有用。
