分子动力学
聚合物
均方位移
放松(心理学)
化学物理
图层(电子)
材料科学
水模型
结晶学
化学
热力学
纳米技术
计算化学
物理
复合材料
心理学
社会心理学
作者
Jennifer A. Clark,Vivek M. Prabhu,Jack F. Douglas
标识
DOI:10.1021/acs.jpcb.3c03654
摘要
We investigate the hydration of poly(3-[2-(acrylamido) ethyldimethylammonio] propanesulfonate) over a range of temperatures in pure water and with the inclusion of 0.1 mol/L NaCl using atomistic molecular dynamics simulation. Drawing on concepts drawn from the field of glass-forming liquids, we use the Debye-Waller parameter () for describing the water mobility gradient around the polybetaine backbone extending to an overall distance ≈18 Å. The water mobility in this layer is defined through the mean-square water molecule displacement at a time on the order of water's β-relaxation time. The brushlike topology of polybetaines leads to two regions in the dynamic hydration layer. The inner region of ≈10.5 Å is explored by pendant group conformational motions, and the outer region of ≈7.5 Å represents an extended layer of reduced water mobility relative to bulk water. The dynamic hydration layer extends far beyond the static hydration layer, adjacent to the polymer.
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