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Water around fullerene shape amphiphiles: a molecular dynamics simulation study of hydrophobic hydration

机译:富勒烯形状两亲物周围的水:疏水水合的分子动力学模拟研究

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摘要

Fullerene C60 sub-colloidal particle with diameter ∼1 nm represents a boundary case between small and large hydrophobic solutes on the length scale of hydrophobic hydration. In the present paper, a molecular dynamics simulation is performed to investigate this complex phenomenon for bare C60 fullerene and its amphiphilic/charged derivatives, so called shape amphiphiles. Since most of the unique properties of water originate from the pattern of hydrogen bond network and its dynamics, spatial, and orientational aspects of water in solvation shells around the solute surface having hydrophilic and hydrophobic regions are analyzed. Dynamical properties such as translational-rotational mobility, reorientational correlation and occupation time correlation functions of water molecules, and diffusion coefficients are also calculated. Slower dynamics of solvent molecules - water retardation - in the vicinity of the solutes is observed. Both the topological properties of hydrogen bond pattern and the "dangling" -OH groups that represent surface defects in water network are monitored. The fraction of such defect structures is increased near the hydrophobic cap of fullerenes. Some "dry" regions of C60 are observed which can be considered as signatures of surface dewetting. In an effort to provide molecular level insight into the thermodynamics of hydration, the free energy of solvation is determined for a family of fullerene particles using thermodynamic integration technique.
机译:直径约为1 nm的富勒烯C60亚胶体颗粒代表了疏水水合长度尺度上大小疏水溶质之间的边界情况。在本文中,进行了分子动力学模拟以研究C60富勒烯及其两亲/带电衍生物(即形状两亲)的复杂现象。由于水的大多数独特性质都源自氢键网络的模式及其动力学,因此分析了具有亲水性和疏水性区域的溶质表面周围的溶剂化壳中水的空间和取向方面。还计算了动力学性质,例如平移-旋转迁移率,水分子的方向相关性和占有时间相关性函数以及扩散系数。观察到溶质附近溶剂分子的动力学较慢-阻水作用。监测氢键图案的拓扑性质和代表水网络中表面缺陷的“悬挂” -OH基团。这种缺陷结构的分数在富勒烯的疏水帽附近增加。观察到C60的一些“干燥”区域,可以认为是表面去湿的标志。为了提供对水合热力学的分子水平的了解,使用热力学积分技术确定了富勒烯颗粒家族的溶剂化自由能。

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