Single-particle and collective excitations of polar water molecules confined in nano-pores within a cordierite crystal lattice

Belyanchikov, M. A.; Bedran, Z. V.; Savinov, M.; Bednyakov, Petr; Proschek, Petr; Prokleška, Ján; Abalmasov, V. A.; Жукова, Е. С.; Thomas, Victor G.; Dudka, A. P.; Zhugayevych, Andriy; Petzelt, J.; Anzin, V. B.; Kremer, Reinhard K.; Fischer, Jakob; Lunkenheimer, P.; Loidl, A.; Uykur, Ece; Dressel, Martin; Gorshunov, B. P.

doi:10.1039/d1cp05338h

Cited by 10 publications

(3 citation statements)

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“…This water molecule increase the coordination number of the T(4) site from 4 to 5, and the resulting mean distance of [T(4)O4(H2O)] polyhedron is ~2.37 Å . Similar incorporations of minor amount of water molecules into the channel have been also described for other minerals [86][87][88]. 4) site by the "additional" water molecules substituted potassium at A site which occupy the channel with the regular hexagonal cross-section.…”

Section: Discussionsupporting

confidence: 68%

Iron in Nepheline: Crystal Chemical Features and Petrological Applications

et al. 2022

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Nepheline is a nominally anhydrous aluminosilicate that typically contains an impurity of ferric iron replacing aluminum in tetrahedral sites. However, previous researchers noted the constant presence of ferrous iron in the chemical composition of nepheline from the rocks of the Khibiny and Lovozero massifs (Kola Peninsula, Russia). We have carried out microprobe, spectroscopic, chemical and crystal chemical studies of nepheline from the Lovozero massif. We have established the presence of molecular water in nepheline, and also that the incorporation of ferrous iron into nepheline crystal structure is associated with the simultaneous increasing of the coordination number from four to five (or six) due to the inclusion of the ‘additional’ water molecules that form point [FeO4(H2O)n]-defects (where n = 1,2) in the tetrahedral framework. The nepheline iron content is closely related to the presence of small needle-like aegirine inclusions. The total iron content in nepheline saturated with aegirine needles is approximately an order of magnitude lower than in nepheline free from aegirine inclusions. Most likely the aegirine inclusions in nepheline are formed as a result of the decomposition of the nepheline–“iron nepheline” solid solution. We propose that this process is triggered by the oxidation of ferrous iron in the crystal structure of nepheline.

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Section: Discussionsupporting

confidence: 68%

Iron in Nepheline: Crystal Chemical Features and Petrological Applications

et al. 2022

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“…Future applications will include the study of dynamics in chains of planar dipolar rotors where quantum criticality has recently been predicted . A series of experiments on water molecules confined in beryl and cordierite crystals − suggest that water molecules behave as hindered planar rotors similar to the model systems studied here.…”

Section: Discussionmentioning

confidence: 77%

Operator Formulation of Feynman Path Centroid Dynamics for Rotations

Orr,

Roy

2024

J. Phys. Chem. A

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An operator formulation of centroid molecular dynamics (CMD) for rotational degrees of freedom is presented. The quasi-density operator concept was introduced by Jang and Voth [J. Chem. Phys 111, 2357(1999] and is used to obtain a phasespace mapping without the need for discretized path integrals. The approach allows the calculation of approximate Kubotransformed time correlation functions. The particle on a ring is chosen as an illustrative example. Numerical results demonstrate that the proposed approach leads to accurate results when compared with exact diagonalization calculations for linear operators. At very low temperatures, it is found that rotational CMD yields results that are in exact agreement with the quantum dynamics of a spin-1 system.

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“…In recent years, there has been increasing interest in the study of confined systems and their applications in several fields owing to modifications in their chemical and physical properties. 1–14 Some examples of these applications are the use of molecular cages as nanocontainers, 15 the design of materials with specific optical properties, 16–20 the development of rechargeable ion batteries, 21 the fabrication of gas sensors to detect pollutant gases, 22 the study of quantum-chemical models of enzyme active sites, 23 the use of nanocarriers as drug delivery systems for tumor treatments, 24 the improvement of nanoelectronic devices, 25 and the understanding of certain modifications in the properties of atoms and ions in a plasma environment. 26,27 In particular, the storage and transport of hydrogen has attracted a great deal of attention due to its use as a clean source of energy, 28,29 and several theoretical and experimental works have focused on this subject under different confining situations.…”

Section: Introductionmentioning

confidence: 99%