Junghans Christoph, Bachmann Michael, Janke Wolfhard
Institut für Theoretische Physik and Centre for Theoretical Sciences (NTZ), Universität Leipzig, Augustusplatz 10/11, D-04109 Leipzig, Germany.
Phys Rev Lett. 2006 Nov 24;97(21):218103. doi: 10.1103/PhysRevLett.97.218103. Epub 2006 Nov 21.
We propose the use of microcanonical analyses for numerical studies of peptide aggregation transitions. Performing multicanonical Monte Carlo simulations of a simple hydrophobic-polar continuum model for interacting heteropolymers of finite length, we find that the microcanonical entropy behaves convex in the transition region, leading to a negative microcanonical specific heat. As this effect is also seen in first-order-like transitions of other finite systems, our results provide clear evidence for recent hints that the characterization of phase separation in first-order-like transitions of finite systems profits from this microcanonical view.
我们建议使用微正则分析对肽聚集转变进行数值研究。通过对有限长度相互作用的杂聚物的简单疏水-极性连续体模型进行多正则蒙特卡罗模拟，我们发现微正则熵在转变区域表现为凸性，导致微正则比热为负。由于在其他有限系统的一阶类转变中也观察到这种效应，我们的结果为最近的一些暗示提供了明确证据，即从这种微正则观点出发有利于对有限系统一阶类转变中的相分离进行表征。
