Monte Carlo simulation of polymer chain collapse in athermal solvents
Monte Carlo simulation of polymer chain collapse in athermal solvents
复制标题
DOI：
10.1063/1.471724
复制
发表时间：
1996-06
影响因子：
4.4
通讯作者：
G. Luna‐Bárcenas;Gerald E. Bennett;I. Sanchez;K. Johnston
中科院分区：
文献类型：
--
作者：
G. Luna‐Bárcenas;Gerald E. Bennett;I. Sanchez;K. Johnston
通过计算机模拟，Dijkstra等[M. Dijkstra，D. Frenkel和J. P.汉森，J.Chem.Phys.101，3179（1994）]报道了第一个在非热溶剂中熵驱动的聚合物链塌缩。为了更好地理解在没有吸引力相互作用的情况下的链塌缩物理学，我们对浸入不同大小，形状和密度的硬核溶剂中的单个聚合物链进行了晶格NVT Monte Carlo模拟。一般来说，溶剂质量随着溶剂密度的增加而降低，并且对于给定的溶剂尺寸和形状，初始链坍塌发生在唯一的临界密度处。对于大的溶剂分子，临界密度较小，但溶剂形状也起作用。不利的溶剂-链排斥体积（EV）相互作用驱动塌缩转变。当链崩溃时，EV相互作用减少，溶剂熵增加，但伴随着链构象熵的不利损失。在转换密度下，这些相反的...
By computer simulation, Dijkstra et al. [M. Dijkstra, D. Frenkel, and J. P. Hansen, J. Chem. Phys. 101, 3179 (1994)] reported the first entropy‐driven polymer chain collapse in an athermal solvent. To gain a better understanding of chain collapse physics in the absence of attractive interactions, we performed on‐lattice NVT Monte Carlo simulations on a single polymer chain immersed in a hard‐core solvent of variable size, shape, and density. In general, solvent quality decreases with increasing solvent density and incipient chain collapse occurs at a unique critical density for a given solvent size and shape. The critical density is smaller for large solvent molecules, but solvent shape also plays a role. Unfavorable solvent‐chain excluded volume (EV) interactions drive the collapse transition. The EV interaction is reduced and the solvent entropy increases when the chain collapses, but there is an accompanying and unfavorable loss of chain conformational entropy. At the transition density these opposing ...