Parsons Drew F, Williams David R M
Research School of Physical Sciences and Engineering, Australian National University, Canberra, ACT 0200, Australia.
J Chem Phys. 2006 Jun 14;124(22):221103. doi: 10.1063/1.2209684.
The Wang-Landau Monte Carlo approach is applied to the coil-globule and melting transitions of off-lattice flexible homopolymers. The solid-liquid melting point and coil-globule transition temperatures are identified by their respective peaks in the heat capacity as a function of temperature. The melting and theta points are well separated, indicating that the coil-globule transition occurs separately from melting even in the thermodynamic limit. We also observe a feature in the heat capacity between the coil-globule and melting transitions which we attribute to a transformation from a low-density liquid globule to a high-density liquid globule.
王-兰道蒙特卡罗方法被应用于非晶格柔性均聚物的线团-球粒转变和熔融转变。固-液熔点和线团-球粒转变温度通过热容随温度变化的各自峰值来确定。熔点和θ点分得很开，这表明即使在热力学极限下，线团-球粒转变也是与熔融分开发生的。我们还观察到在热容中，在线团-球粒转变和熔融转变之间有一个特征，我们将其归因于从低密度液体球粒到高密度液体球粒的转变。
