Molecular simulation study of the effect of inner wall modified groups on ionic hydration confined in carbon nanotube

Zhu, Yudan; Guo, Xiao-Jing; Shao, Qing; Wei, Mingjie; Lu, Ximing; Lü, Xiaohua

doi:10.1016/j.fluid.2010.05.005

Cited by 37 publications

(15 citation statements)

References 28 publications

(40 reference statements)

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“…In addition, the water structures surrounding ion in nanopores generally become anisotropic owing to the pore–water interaction, making this definition not applicable. Another interesting method to define the hydrated radius recently proposed by Lu et al is to count the water spatial orientation in the hydration shell . As depicted in Figure c, the water spatial orientation can be described with the Euler angle, Ω, of water in the absolute frame, or with the relative angle, α , introduced as the one between the dipole direction of water molecule and the vector from the oxygen atom to the solute ion.…”

Section: Modeling and Theorymentioning

confidence: 99%

A molecular model for ion dehydration in confined water

Qing

Tao

et al. 2020

AIChE Journal

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Section: Modeling and Theorymentioning

confidence: 99%

A molecular model for ion dehydration in confined water

Qing

Tao

et al. 2020

AIChE Journal

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“…8 We have carried out a series of studies on carbon nanotubes. [9][10][11][12][13][14][15][16] Gubbins et al reported that the chemical defects in the lattice or pore structure can lead to large effects on adsorption. 6 Our previous computational work 10,11,14,16 has shown that chemical modification of the surfaces of carbon nanotubes plays the most important role in the behavior of fluid molecules.…”

Section: Introductionmentioning

confidence: 99%

Molecular behavior of water in TiO2 nano-slits with varying coverages of carbon: a molecular dynamics simulation study

Wei

Zhang

Lü

et al. 2012

Phys. Chem. Chem. Phys.

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It is well known that titanium dioxide (TiO(2)) is biocompatible and environmentally friendly. Consequently, TiO(2) is widely applied in many fields, such as implant materials, photocatalysis, pigments, cosmetic additives, etc. Mesoporous TiO(2) finds many industrial applications, because of its high surface area and stable structure. However, the strong interaction between TiO(2) and water molecules sometimes limits its application to solution environments. Our previous computational work showed that changes to the surface chemistry of TiO(2) can affect the hydrogen bond network of water molecules on the TiO(2) surface, and so influence the diffusion of water in the slits. Thus, a carbon-modified TiO(2) surface could be an alternative way to avoid this limitation. In this work, a slit pore model with a modified TiO(2) surface (pore widths 1.2 nm, 1.6 nm and 2.0 nm) with varying carbon coverages (0%, 7%, 47%, 53%, 93% and 100%) was presented. Molecular dynamics (MD) simulations were then performed to investigate the sorption and diffusion of water in these slits. Simulation results showed that the interfacial water molecules on bare TiO(2) regions were little affected by the neighboring carbon, and they have the same properties as those on bare TiO(2) surfaces. However, the diffusion of water molecules in the center of the slit was enhanced on increase of carbon coverage, because the carbon layer broke the hydrogen bond network between the interfacial water molecules and those on the bare TiO(2) surface. It was found that in the slits (>1.2 nm) fully covered by carbon the diffusion coefficients of water are larger than that of bulk water. Moreover, large pore sizes caused an increase in the mobility of water molecules in carbon-modified TiO(2), in agreement with previous experimental work.

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“…In one biomimetic design (34), a CNT was derivatized to resemble the selectivity filter of a potassium channel filter with the resultant nanopore and embedded in a graphenelike "membrane" (also see ref. 35). …”

mentioning

confidence: 99%

Designing biomimetic pores based on carbon nanotubes

García‐Fandiño

Sansom

2012

Proc. Natl. Acad. Sci. U.S.A.

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Biomimetic nanopores based on membrane-spanning singlewalled carbon nanotubes have been designed to include selectivity filters based on combinations of anionic and cationic groups mimicking those present in bacterial porins and in voltage-gated sodium and calcium channels. The ion permeation and selectivity properties of these nanopores when embedded in a phospholipid bilayer have been explored by molecular dynamics simulations and free energy profile calculations. The interactions of the nanopores with sodium, potassium, calcium, and chloride ions have been explored as a function of the number of anionic and cationic groups within the selectivity filter. Unbiased molecular dynamics simulations show that the overall selectivity is largely determined by the net charge of the filter. Analysis of distribution functions reveals considerable structuring of the distribution of ions and water within the nanopores. The distributions of ions along the pore axis reveal local selectivity for cations around filter, even in those nanopores (C0) where the net filter charge is zero. Single ion free energy profiles also reveal clear evidence for cation selectivity, even in the C0 nanopores. Detailed analysis of the interactions of the C0 nanopore with Ca 2þ ions reveals that local interactions with the anionic (carboxylate) groups of the selectivity filter lead to (partial) replacement of solvating water as the ion passes through the pore. These studies suggest that a computational biomimetic approach can be used to evaluate our understanding of the design principles of nanopores and channels.

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Molecular simulation study of the effect of inner wall modified groups on ionic hydration confined in carbon nanotube

Cited by 37 publications

References 28 publications

A molecular model for ion dehydration in confined water

A molecular model for ion dehydration in confined water

Molecular behavior of water in TiO2 nano-slits with varying coverages of carbon: a molecular dynamics simulation study

Designing biomimetic pores based on carbon nanotubes

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