Electronic structure, statistical mechanical simulations, and EXAFS spectroscopy of aqueous potassium

Glezakou, Vassiliki‐Alexandra; Chen, Yongsheng; Fulton, John L.; Schenter, Gregory K.; Dang, Liem X.

doi:10.1007/s00214-005-0054-4

Cited by 70 publications

(100 citation statements)

References 58 publications

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“…There are 7 water molecules surrounded with each K ? ion, which is in good agreement with experimental EXAFS results and MD simulation with polarized force field [19]. From Fig.…”

Section: Exafs and Md-exafssupporting

confidence: 92%

“…In should be noted that the disorder contributing to the Debye-Waller factor can be considered as the result of two sources, the configurational disorder and the vibrational disorder [19]. The configurational disorder is determined from the MD simulation whereas vibrational contribution to the Debye-Waller factor can be estimated by quantum chemistry calculation.…”

Section: Exafs and Md-exafsmentioning

confidence: 99%

“…Nevertheless, some fundamental studies based on an extended X-ray absorption fine structure (EXAFS) spectroscopy have been applied to investigate the detailed solvation structure of ionic solution [11][12][13][14][15][16][17][18][19] and ions adsorbed in clay. EXAFS analyses require a structural model around an adsorbed ion in order to determine the site where ions are adsorbed on the clay surface.…”

Section: Introductionmentioning

confidence: 99%

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A combined X-ray absorption spectroscopy and molecular dynamic simulation to study the local structure potassium ion in hydrated montmorillonite

2015

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Atomistic local structure of potassium ion adsorbed in hydrated montmorillonite (MMT) was investigated based on a combination of an extended X-ray absorption fine structure (EXAFS) spectroscopy and classical molecular dynamics (MD) simulation. The accuracy of the representative MMT atomistic model with PCFF-INTERFACE force field was validated. MD-simulated EXAFS spectra were calculated from trajectories of hydrated MMT atomic coordinates and the results were in satisfactory agreement with corresponding experimental EXAFS spectra. Interlayer spacing determined by X-ray diffraction was consistent with the mono-layer hydrated MMT structure. The first coordination shell of K ? ion in monohydrated MMT was formed by 5 water oxygen atoms at an average K-O W distance of 2.85 Å and the second coordination shell of 6 oxygen atoms from both sides of the closest silicate tetrahedral sheet at K-O MMT = 3.41 Å . For hydrated K ? -MMT, MD and EXAFS results confirm that K ? counter ions form the inner-sphere surface complex and that the adsorbed sites were located with the vicinity edge of a basal oxygen hexagonal cavity in the silicate tetrahedral sheets of MMT. For higher-layer hydrated MMT, K ? ions can form surface complexes that are inner-sphere, outersphere, and transient diffuse-layer species depending on the number of intercalated water in the clay. Water molecules are of less ordered arrangement in the monohydrated MMT due to the confinement effect from the clay surface. K ? counter ions in the single layer hydrates are almost trapped within the cavities of the basal planes surface.

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“…There are 7 water molecules surrounded with each K ? ion, which is in good agreement with experimental EXAFS results and MD simulation with polarized force field [19]. From Fig.…”

Section: Exafs and Md-exafssupporting

confidence: 92%

Section: Exafs and Md-exafsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A combined X-ray absorption spectroscopy and molecular dynamic simulation to study the local structure potassium ion in hydrated montmorillonite

2015

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“…The positions of the first and second maxima are 2.66 -2.78Å and 4.75 -5.16Å for K + -O RDFs and they were 2.6 -2.8Å and 4.7 -5.0Å for K + O RDFs. These numbers for PFF and QM/MM simulations are in good agreement with data on the anomalous diffraction of K + by X-Ray Absorption Fine Structure Analysis (EXAFS) and neutron scattering experiments (Glezakou et al, 2006;Soper and Weckstrom, 2006). It was suggested that the strong structure breaking effect of Tl + as compared to Na + or K + is due to the presence of a well-defined second coordination shell.…”

Section: Ion-water Rdfs From Qm/mm and Pff MD Simulationssupporting

confidence: 58%

Na+, K+ and Tl+ hydration from QM/MM computations and MD simulations with a polarizable force field

Lev

Salahub

Noskov

2010

Interdiscip Sci Comput Life Sci

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The hydration of three different monovalent cations was studied with a number of theoretical approaches ranging from classical MD simulations to MD simulations with a polarizable force field and finally to QM/MM MD. A particular emphasis was put on the development of a novel polarizable potential function for studies of Tl(+) hydration enabling the ability to reproduce key features observed in QM/MM simulations. We extended the CHARMM-deMon interface developed previously to studies of ion hydration with QM/MM simulations. All simulations reproduce experimental data on the Radial Distribution Function (RDF) accurately. However, notable differences start to emerge in the description of probabilities for coordination states of an ion if explicit account of polarization is included.

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“…As discussed earlier, the nonbinding monovalent cations are most likely also located between Co-oxo clusters, which is further supported by the facile exchange of the redox-inert cations [34]. The K-O bond length, as obtained by EXAFS analysis [35], is close to the respective bond length in the hydrate H 0.19 K 0.25 Na 0.06 CoO 2 ⋅ H 2 O [85] and solute K + ions in water [86,87], which may indicate hydrated K + ions in the CoCat and thus water in the interlayer. Hydration of the CoCat is also supported by XPS [32].…”

Section: Figure 93 (A) Ideal Layered Oxide/hydroxide and Analogous Smentioning

confidence: 67%

Water Oxidation by Co‐Based Oxides with Molecular Properties

Risch

Klingan

Zaharieva

et al. 2014

Molecular Water Oxidation Catalysis

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Electronic structure, statistical mechanical simulations, and EXAFS spectroscopy of aqueous potassium

Cited by 70 publications

References 58 publications

A combined X-ray absorption spectroscopy and molecular dynamic simulation to study the local structure potassium ion in hydrated montmorillonite

A combined X-ray absorption spectroscopy and molecular dynamic simulation to study the local structure potassium ion in hydrated montmorillonite

Na+, K+ and Tl+ hydration from QM/MM computations and MD simulations with a polarizable force field

Water Oxidation by Co‐Based Oxides with Molecular Properties

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