The investigation of structure and IR spectra for hydrated potassium ion clusters K+(H2O)n=1–16 by density functional theory*

Zhu, Fayan; Zhou, Hongxia; Zhou, Yongquan; Miao, J. T.; Fang, Chunhui; Fang, Yan; Sun, Pengchao; Ge, Haiwen; Liu, Hongyan

doi:10.1140/epjd/e2016-60529-7

Cited by 10 publications

(3 citation statements)

References 42 publications

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“…Bulk hydration energies were computed by optimizing the cluster of the species of interest surrounded by seven water molecules and embedded in a continuum with ϵ = 78.36 (Figure B). Previous studies and our computations (Figure S4 in the Supporting Information) showed that this cluster size reasonably represents bulk coordination for K + and Cl – and well reproduces their hydration, − and it suits water as well. , The thermodynamic cycles used to derive transfer energies are schematically shown in Figure C. We first benchmarked energy computations versus experimental enthalpies of ion hydration Δ E 1 (transfer from vacuum to bulk water) and water vaporization Δ E 2 , computed as follows: , where X = K + or Cl – ; single species (X or H 2 O) are in vacuum, and corresponding clusters are embedded in a water-like continuum (Figure B).…”

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confidence: 82%

Water and Ion Transfer to Narrow Carbon Nanotubes: Roles of Exterior and Interior

Neklyudov

Freger

2020

J. Phys. Chem. Lett.

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Narrow carbon nanotubes (CNTs) desalinate water, mimicking water channels of biological membranes, yet the physics behind selectivity, especially, relative roles of water and ion interactions within CNT and with surrounding matrix, is still unclear. Here, we report ab initio computations of the energies involved in transfer of water and K + and Cl − ions from bulk solution into bare and water-filled narrow 0.68 nm CNTs, focusing on the effect of the dielectric constant of the surrounding matrix. The transfer energies computed for 1 ≤ < ∞ permit a transparent breakdown to three main contributions: binding to CNT, intra-CNT hydration, and dielectric polarization of the surrounding matrix. The latter scales inversely with and is of the order 10 2 / kJ/mol for both ion, large enough to change ion transfer from favorable or unfavorable, depending on ion and . While K:Cl selectivity is consistent with observations in slightly wider CNTs, computed transfer energies indicate that 0.68 nm CNTs favor ion uptake and exclude water. Nevertheless, extrapolation of each contribution to wider CNTs suggests this behavior should reverse, as long as the wider channels preserve the single water file arrangement.

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confidence: 82%

Water and Ion Transfer to Narrow Carbon Nanotubes: Roles of Exterior and Interior

Neklyudov

Freger

2020

J. Phys. Chem. Lett.

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“…The construction and binding energy of fine ionwater clusters have a consideration in the last years [6][7][8] due to their consequence in interpretting the manner of separate ions in chemical and biological systems. Sodium ion aqueous solutions have an abundant portion of contemplation due to their consequence in many fields: manufacture, electrochemistry, biology, and pharmaceutical.…”

Section: Introductionmentioning

confidence: 99%

Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study

2019

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Sodium ion micro-solvated clusters, [Na(H2O) n]+, n = 1–7, were completed by (DFT) density functional theory at B3LYP/6-311+G(d,p) level in the gaseous phase. At the ambient situation, the four, five and six micro-solvated configurations can convert from each other. The investigation of the sequential water binding energy on Na+ obviously indicates that the influence of Na+ on the neighboring water molecules goes beyond the first solvation layer with the hydration number of 5. The hydration number of Na+ is 5 and the hydration space (rNa-O) is 2.43 Å. The current study displays that all our simulations have an brilliant harmony with the diffraction result from X-ray scattering study. The vibration frequency of H2O solvent was also determined. This work is important for additional identification of the Na+(H2O)n clusters in aqueous medium.

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“…In living systems, the hydration of K + plays an important role in the potassium selectivity in K + channels . In aqueous solutions, K + forms a relatively weak first hydration sphere with a K–O W (water) distance of 2.75–2.96 Å, with an ambiguous coordination number CN K–O W of 4–8 water molecules. − The discrepancy in structural parameters of K + has been attributed mainly to concentration dependence, solvent type, and the different methods employed. An X-ray diffraction (XRD) study of saturated aqueous KCl and KF solutions reported that CN of K + was 5.8 ± 0.1 and 3.3 ± 0.1 with r K–O W values of 2.81 and 2.82 Å, respectively .…”

Section: Introductionmentioning

confidence: 99%

Structure of Aqueous KNO₃ Solutions by Wide-Angle X-ray Scattering and Density Functional Theory

Liu

Zhou

et al. 2022

J. Phys. Chem. B

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The structure of aqueous KNO 3 solutions was studied by wide-angle X-ray scattering (WAXS) and density functional theory (DFT). The interference functions were subjected to empirical potential structure refinement (EPSR) modeling to extract the detailed hydration structure information. In aqueous KNO 3 solutions with a concentration from 0.50 to 2.72 mol•dm −3 , water molecules coordinate K + with a mean coordination number (CN) from 6.6 ± 0.9 to 5.8 ± 1.2, respectively, and a K−O W (H 2 O) distance of 2.82 Å. To further describe the hydration properties of K + , a hydration factor (f h ) was defined based on the orientational angle between the water O−H vector and the ionoxygen vector. The f h value obtained for K + is 0.792, 0.787, 0.766, and 0.765, and the corresponding average hydration numbers (HN) are 5.2, 5.1, 4.8, and 4.5. The reduced HN is compensated by the direct binding of oxygen atoms of NO 3 − with the average CN from 0.3 ± 0.7 to 2.6 ± 1.7, respectively, and the K−O N (NO 3 − ) distance of 2.82 Å. The average number of water molecules around NO 3 − slightly reduces from 10.5 ± 1.5 to 9.6 ± 1.7 with r N−Od W = 3.63 Å. K + −NO 3 − ion association is characterized by K−O N and K−N pair correlation functions (PCFs). A K−N peak is observed at 3.81 Å as the main peak with a shoulder at 3.42 Å in g K−N (r). This finding indicates that two occupancy sites are available for K + , i.e., the edge-shared bidentate (BCIP) and the cornershared monodentate (MCIP) contact ion pairs. The structure and stability of the KNO 3 (H 2 O) 10 cluster were investigated by a DFT method and cross-checked with the results from WAXS.

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The investigation of structure and IR spectra for hydrated potassium ion clusters K+(H2O)n=1–16 by density functional theory*

Cited by 10 publications

References 42 publications

Water and Ion Transfer to Narrow Carbon Nanotubes: Roles of Exterior and Interior

Water and Ion Transfer to Narrow Carbon Nanotubes: Roles of Exterior and Interior

Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study

Structure of Aqueous KNO₃ Solutions by Wide-Angle X-ray Scattering and Density Functional Theory

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The investigation of structure and IR spectra for hydrated potassium ion clusters K+(H2O)n=1–16 by density functional theory*

Cited by 10 publications

References 42 publications

Water and Ion Transfer to Narrow Carbon Nanotubes: Roles of Exterior and Interior

Water and Ion Transfer to Narrow Carbon Nanotubes: Roles of Exterior and Interior

Aqueous Micro-hydration of Na+(H2O)n=1-7 Clusters: DFT Study

Structure of Aqueous KNO3 Solutions by Wide-Angle X-ray Scattering and Density Functional Theory

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Structure of Aqueous KNO₃ Solutions by Wide-Angle X-ray Scattering and Density Functional Theory