An off-lattice Wang-Landau study of the coil-globule and melting transitions of a flexible homopolymer.
An off-lattice Wang-Landau study of the coil-globule and melting transitions of a flexible homopolymer.
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柔性均聚物的线圈-球体和熔化转变的离晶格 Wang-Landau 研究。
DOI：
10.1063/1.2209684
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发表时间：
2006
期刊：
影响因子：
--
通讯作者：
David R M Williams
中科院分区：
文献类型：
--
作者：
D. Parsons;David R M Williams
应用Wang-Landau Monte Carlo方法研究了非晶格柔性均聚物的线团-小球和熔融转变。固-液熔点和线团-小球转变温度通过其作为温度的函数的热容中的相应峰值来识别。熔点和θ点分离良好，表明即使在热力学极限下，线圈-小球转变也与熔化分开发生。我们还观察到一个功能之间的线圈球和熔融过渡，我们归因于从低密度的液体球到高密度的液体球的转变的热容。
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.