A Wang-Landau study of the phase transitions in a flexible homopolymer
A Wang-Landau study of the phase transitions in a flexible homopolymer
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DOI：
10.1016/j.cpc.2008.11.023
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发表时间：
2009-04
期刊：
影响因子：
--
通讯作者：
Daniel T. Seaton;T. Wüst;D. Landau
中科院分区：
文献类型：
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作者：
Daniel T. Seaton;T. Wüst;D. Landau
利用Wang-Landau取样法，我们研究了链长达N=300的柔性均聚物（非晶格）的特征行为。哈密顿算符包括所有单体之间的Lennard-Jones势，以及成键单体之间附加的FENE势。从生成的态密度，我们计算了广泛温度范围内的热力学性质，包括传统蒙特卡罗算法无法达到的低温。比热和旋转半径的峰值表明了螺旋球和固液转变。通过仔细执行该算法，我们没有发现液-液过渡的证据。
Using Wang–Landau sampling we study the characteristic behavior of a flexible homopolymer (off-lattice) for chain lengths up to N=300. The Hamiltonian consists of a Lennard-Jones potential between all monomers, and an additional FENE potential between bonded monomers. From the resultant density of states, we calculate thermodynamic properties for a wide range of temperatures, including low temperatures that are inaccessible to traditional Monte Carlo algorithms. Peaks in the specific heat and radius of gyration indicate the coil–globule and solid–liquid transitions. With a careful implementation of the algorithm, we find no evidence of a liquid–liquid transition.