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Phase-separated Ca and Mg-based nanoparticles in SiO[Formula: see text] glass investigated by molecular dynamics simulations.

ABSTRACT: The development of new applications based on glass doped with nanoparticles is growing in interest during the last years. The structure and properties of Ca-based silicate nanoparticles formed in situ in a silica matrix through a phase separation mechanism were investigated by using Molecular Dynamics simulations and compared to nanoparticles formed from MgO-codoping. We showed that such nanoparticles have non-spherical shape, are amorphous and inhomogeneously distributed in the host glass. In this modeled structure, a release of non-bridging oxygen atoms, due to a depolymerization phenomenon of the nanoparticles' silica network, was observed. Besides, we demonstrated that nanoparticles' composition is size-dependent. Compared to Mg-silicate nanoparticles, Ca-based nanoparticles are larger, less concentrated in Ca, and we observed a steeper concentration change during the phase separation process. Those differences are related to the diffusion coefficients of Ca and Mg. This numerical analysis informs on the alkaline-earth nanoparticles' properties within a host silica glass, which can be a relevant guide for the development of new materials for applications such as nanoparticle-doped optical fibers.

SUBMITTER: Fourmont J

PROVIDER: S-EPMC9279444 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature

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Phase-separated Ca and Mg-based nanoparticles in SiO[Formula: see text] glass investigated by molecular dynamics simulations.

Fourmont Jorel J Blanc Wilfried W Guichaoua Dominique D Chaussedent Stéphane S

Scientific reports 20220713 1

The development of new applications based on glass doped with nanoparticles is growing in interest during the last years. The structure and properties of Ca-based silicate nanoparticles formed in situ in a silica matrix through a phase separation mechanism were investigated by using Molecular Dynamics simulations and compared to nanoparticles formed from MgO-codoping. We showed that such nanoparticles have non-spherical shape, are amorphous and inhomogeneously distributed in the host glass. In t ...[more]

PMID: 35831454

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Project description:The experimental value for the isospin amplitude [Formula: see text] in [Formula: see text] decays has been successfully explained within the standard model (SM), both within the large [Formula: see text] approach to QCD and by QCD lattice calculations. On the other hand within the large [Formula: see text] approach the value of [Formula: see text] is by at least [Formula: see text] below the data. While this deficit could be the result of theoretical uncertainties in this approach and could be removed by future precise QCD lattice calculations, it cannot be excluded that the missing piece in [Formula: see text] comes from new physics (NP). We demonstrate that this deficit can be significantly softened by tree-level FCNC transitions mediated by a heavy colourless [Formula: see text] gauge boson with a flavour-violating left-handed coupling [Formula: see text] and an approximately universal flavour diagonal right-handed coupling [Formula: see text] to the quarks. The approximate flavour universality of the latter coupling assures negligible NP contributions to [Formula: see text]. This property, together with the breakdown of the GIM mechanisms at tree level, allows one to enhance significantly the contribution of the leading QCD-penguin operator [Formula: see text] to [Formula: see text]. A large fraction of the missing piece in the [Formula: see text] rule can be explained in this manner for [Formula: see text] in the reach of the LHC, while satisfying the constraints from [Formula: see text], [Formula: see text], [Formula: see text], LEP-II and the LHC. The presence of a small right-handed flavour-violating coupling [Formula: see text] and of enhanced matrix elements of [Formula: see text] left-right operators allows one to satisfy simultaneously the constraints from [Formula: see text] and [Formula: see text], although this requires some fine-tuning. We identify the quartic correlation between [Formula: see text] contributions to [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text]. The tests of this proposal will require much improved evaluations of [Formula: see text] and [Formula: see text] within the SM, of [Formula: see text] as well as precise tree-level determinations of [Formula: see text] and [Formula: see text]. We present correlations between [Formula: see text], [Formula: see text] and [Formula: see text] with and without the [Formula: see text] rule constraint and generalise the whole analysis to [Formula: see text] with colour ([Formula: see text]) and [Formula: see text] with FCNC couplings. In the latter case no improvement on [Formula: see text] can be achieved without destroying the agreement of the SM with the data on [Formula: see text]. Moreover, this scenario is very tightly constrained by [Formula: see text]. On the other hand, in the context of the [Formula: see text] rule [Formula: see text] is even more effective than [Formula: see text]: it provides the missing piece in [Formula: see text] for [Formula: see text]-[Formula: see text].

Project description:Doping glass with semiconductors, particularly with nanostructured semiconductors, has attracted attention due to the large optical absorption cross-sections of the latter. Based on this property, Ni[Formula: see text] (5 wt%) doped phosphate glass and Zn[Formula: see text]Ni[Formula: see text]Te (x = 0.5, 1.0, 5.0 and 10.0 wt% of Ni[Formula: see text]) nanocrystals (NCs) doped phosphate glasses (GCs) were prepared by fusion method and subsequent heat treatment. Influence of Ni[Formula: see text] on structural, thermo-optical and third-order nonlinear optical properties have been analysed through various spectroscopic characterizations. The XRD pattern of the glass (G) exhibits the amorphous nature of the host material while GCs exhibit not only amorphous halo but also the presence of quantum dots (QDs) or nanocrystals (NCs) phases. TEM analysis of the studied GCs samples confirm the presence of quantum dots (QDs) and bulk NCs with an average diameter of approximately 4.2 [Formula: see text] 0.3 nm and 13.4 [Formula: see text] 0.2 nm, respectively. Several phosphate groups were observed and reported from Raman and FTIR-ATR spectra. The absorption band positions confirmed that Ni[Formula: see text] ions resemble to the octahedral symmetry. The intensity of absorption band around 1352 nm ([Formula: see text]T[Formula: see text](F) [Formula: see text] [Formula: see text]A[Formula: see text](F)) increased with the increase of Ni[Formula: see text] in GCs which is an indicative of the [Formula: see text]Ni[Formula: see text] coordination. The emission properties such as emission cross-sections ([Formula: see text]) full width at half maxima (FWHM) for the [Formula: see text]T[Formula: see text](D) [Formula: see text] [Formula: see text]T[Formula: see text](F) (visible) and [Formula: see text]A[Formula: see text](F) [Formula: see text] [Formula: see text]T[Formula: see text](F) (near-infrared) emission transitions were reported. Among the glass-containing semiconductor nanocrystals (GCs), the emission cross-sections in GC4 sample (x = 10% of Ni[Formula: see text]) are the largest for both the visible (11.88 [Formula: see text] 10[Formula: see text] cm[Formula: see text]) and infrared (0.98 [Formula: see text] 10[Formula: see text] cm[Formula: see text]) transitions. Thermal diffusivity (D), thermal conductivity (K) and temperature dependent optical path length change (ds/dT) were obtained through time-resolved thermal lens (TL) and thermal relaxation (TR) methods. The D and K parameters do not change significantly with increase of Ni[Formula: see text] ions (0.5-5%) in GCs. Nonlinear-refractive index and nonlinear absorption of the studied samples were also obtained using femtosecond Z-scan technique. The increase of nonlinear absorption coefficient ([Formula: see text]) is observed from GC2 (2.53 [Formula: see text] 10[Formula: see text] cm/W) to GC4 (7.98 [Formula: see text] 10[Formula: see text] cm/W). The GC4, sample with 10 wt% of Ni[Formula: see text], showed the lowest ds/dT (1.22 [Formula: see text] 10[Formula: see text] K[Formula: see text]) with good lasing (FOM and emission cross-sections) and nonlinear absorption properties suggesting that it can be a good candidate for visible-red emission light conversion in LED technology.

Project description:The Josephson effect in point contacts between an "ordinary" superconductor [Formula: see text]In[Formula: see text] ([Formula: see text]) and single crystals of the Fe-based superconductor Ba[Formula: see text]K[Formula: see text](FeAs)[Formula: see text] ([Formula: see text]), was investigated. In order to shed light on the order parameter symmetry of Ba[Formula: see text]K[Formula: see text](FeAs)[Formula: see text], the dependence of the Josephson supercurrent [Formula: see text] on the temperature and on [Formula: see text] with [Formula: see text] was studied. The dependencies of the critical current on temperature [Formula: see text] and of the amplitudes of the first current steps of the current-voltage characteristic [Formula: see text] [Formula: see text] on the power of microwave radiation with frequency [Formula: see text] were measured. It is shown that the dependencies [Formula: see text] are close to the well-known Ambegaokar-Baratoff (AB) dependence for tunnel contacts between "ordinary" superconductors and to the dependence calculated by Burmistrova et al. (Phys Rev B 91, 214501 (2015)) for microshorts between an "ordinary" superconductor and a two-band superconductor with [Formula: see text] order parameter symmetry at certain values of the transparency of boundaries and thickness of the transition layer. It is found that the dependencies [Formula: see text] cannot be approximated within the resistively shunted model using the normalized microwave frequencies [Formula: see text] with characteristic voltages [Formula: see text], [Formula: see text]-normal resistance of the contact) found from the low-voltage parts of the current-voltage characteristics. The reasons for this failure are discussed and a method is proposed for accurately determining the value of [Formula: see text], which takes into account all the features of the point contact affecting the period of the dependence [Formula: see text]. An analysis of the [Formula: see text] and [Formula: see text] dependencies shows that the superconducting current of the Josephson contacts under investigation is proportional to the [Formula: see text] of the phase difference [Formula: see text], [Formula: see text]. The implications of these results on the symmetry of the order parameter are also discussed.

Project description:Although mechanically interlocked molecules (MIMs) display unique properties and functions associated with their intricate connectivity, limited assembly strategies are available for their synthesis. Herein, we presented a synergistic assembly strategy based on coordination and noncovalent interactions (π-π stacking and CH⋯π interactions) to selectively synthesize molecular closed three-link chains ([Formula: see text] links), highly entangled figure-eight knots ([Formula: see text] knots), trefoil knot ([Formula: see text] knot), and Borromean ring ([Formula: see text] link). [Formula: see text] links can be created by the strategic assembly of nonlinear multicurved ligands incorporating a furan or phenyl group with the long binuclear half-sandwich organometallic Cp*RhIII (Cp* = η5-pentamethylcyclopentadienyl) clip. However, utilizing much shorter binuclear Cp*RhIII units for union with the 2,6-naphthyl-containing ligand led to a [Formula: see text] knot because of the increased π-π stacking interactions between four consecutive stacked layers and CH⋯π interactions. Weakening such π-π stacking interactions resulted in a [Formula: see text] knot. The universality of this synergistic assembly strategy for building [Formula: see text] knots was verified by utilizing a 1,5-naphthyl-containing ligand. Quantitative conversion between the [Formula: see text] knot and the simple macrocycle species was accomplished by adjusting the concentrations monitored by NMR spectroscopy and electrospray ionization mass spectrometry (ESI-MS). Furthermore, increasing the stiff π-conjugated area of the binuclear unit afforded molecular Borromean ring, and this topology is a topological isomer of the [Formula: see text] link. These artificial metalla-links and metalla-knots were confirmed by single-crystal X-ray diffraction, NMR and ESI-MS. The results offer a potent strategy for building higher-order MIMs and emphasize the critical role that noncovalent interactions play in creating sophisticated topologies.

Dataset Information

Phase-separated Ca and Mg-based nanoparticles in SiO[Formula: see text] glass investigated by molecular dynamics simulations.

Publications

Phase-separated Ca and Mg-based nanoparticles in SiO[Formula: see text] glass investigated by molecular dynamics simulations.

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