期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 11, 页码 5119-5128出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp54554g
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资金
- Fondo Nacional de Desarrollo Cientifico y Tecnologico (FONDECYT) [3130547]
- Programa de Financiamiento Basal PFB16 Fundacion Ciencia para la Vida [ACT-1107 PIA-CONICYT, ICM-ECONOMIA P09-022-F]
- Vienna Science and Technology Fund (WWTF) [LS08-QM03]
- European Research Council (ERC) [260408]
Single-file water chains confined in carbon nanotubes have been extensively studied using molecular dynamics simulations. Specifically, the pore loading process of periodic (6,6) and (5,5) single-walled carbon nanotubes was thermodynamically characterized by means of free-energy calculations at every loading state and compared to bulk water employing thermodynamic cycles. Long simulations of each end-state allowed for the partitioning of the free energy into its energetic and entropic components. The calculations revealed that the initial loading states are dominated by entropic (both translational and rotational) components, whereas the latter stages are energetically driven by strong dipolar interactions among the water molecules in the file.
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