Exploring the crystallization path of lithium disilicate through metadynamics simulations

Lodesani, Federica; Tavanti, Francesco; Menziani, Maria Cristina; Maeda, Kei Ichi; Takato, Yoichi; Urata, Shingo; Pedone, Alfonso

doi:10.1103/physrevmaterials.5.075602

Cited by 11 publications

(19 citation statements)

References 53 publications

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“…The FES is expected to change with box dimension since both the intensity of the diffraction peaks used as CV and the melting temperature varies, as shown in Figures S6 and S7 of ESI. 23 (the one used to bias the simulations) does not vary for systems containing more than 5000 atoms, whereas the other two peaks reach convergence with the larger boxes.…”

Section: Size Effectmentioning

confidence: 99%

“…In our recent work, 23 which studied crystallization of lithium disilicate using WTMetaD, very slow dynamics even at melting temperature prohibits the observation of the number of crystallization events necessary to reach converged FESs. For this reason, a temperature rescaling method was applied to estimate the free-energy landscape at the melting temperature.…”

Section: B Rescaling Proceduresmentioning

confidence: 99%

“…Recently, the method has been applied to study the crystallization of glass-forming liquids such as silica 30 and lithium disilicate system (LS2). 23 However, to obtain converged FESs 24,25 simulations tens of microsecond-long are required . To minimize the time needed to reach convergence, optimization of the MetaD simulation set-up is fundamental.…”

Section: Introductionmentioning

confidence: 99%

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Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters

Lodesani

Menziani

Urata

et al. 2022

The Journal of Chemical Physics

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Metadynamics is a useful technique to study rare events such as crystallization. It has been only recently applied to study nucleation and crystallization in glass-forming liquids such as silicates but the optimal set of parameters to drive crystallization and obtaining converged Free Energy Surfaces is still unexplored. <p>In this work, we systematically investigated the effects of the simulation conditions to efficiently study the thermodynamics and mechanism of crystallization in highly viscous systems. As a prototype system, we used fused silica, which easily crystallizes to β-cristobalite through MetaD simulations, owing to its simple microstructure. We investigated the influence of the height, width, and bias factor used to define the biasing Gaussian potential, as well as the effects of the temperature and system size on the results. Among these parameters, the bias factor and temperature seem to be most effective to sample the free energy landscape of melt to crystal transition and reach convergence more quickly. We also demonstrate that the temperature rescaling from T > Tm is a reliable approach to recover free energy surfaces below Tm, provided that the temperature gap is below 600 K and the configurational space has been properly sampled. Finally, albeit a complete crystallization is hard to achieve with large simulation boxes, these can be reliably and effectively exploited to study the first stages of nucleation.

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Section: Size Effectmentioning

confidence: 99%

Section: B Rescaling Proceduresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters

Lodesani

Menziani

Urata

et al. 2022

The Journal of Chemical Physics

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“…The XRD pattern was computed using the PLUMED package [64] and XRD script developed by Lodesani et al [65]. To load the AgNP with the molecules commonly found in the plant extract of C. guianensis, we chose five molecules whose atomistic structures are reported in Figure 2: Couroupitine A, indigo, idirubin, nerol and isatin [51].…”

Section: Molecular Dynamics Simulations(mds)mentioning

confidence: 99%

“…The XRD pattern was computed using the PLUMED package [64] and XRD script developed by Lodesani et al [65].…”

Section: Molecular Dynamics Simulations(mds)mentioning

confidence: 99%

Biogenic Synthesis and Characterization of Antioxidant and Antimicrobial Silver Nanoparticles Using Flower Extract of Couroupita guianensis Aubl.

et al. 2021

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Couroupita guianensis Aubl. is an important medicinal tree. This tree is rich in various phytochemicals, and is therefore used as a potent antioxidant and antibacterial agent. This plant is also used for the treatment of various diseases. Here, we have improved its medicinal usage with the biosynthesis of silver nanoparticles (AgNPs) using Couroupita guianensis Aubl. flower extract as a reducing and capping agent. The biosynthesis of the AgNPs reaction was carried out using 1 mM of silver nitrate and flower extract. The effect of the temperature on the biosynthesis of AgNPs was premeditated by room temperature (25 °C) and 60 °C. The continuous stirring of the reaction mixture at room temperature for approximately one hour resulted in the successful formation of AgNPs. A development of a yellowish brown color confirmed the formation of AgNPs. The efficacious development of AgNPs was confirmed by the characteristic peaks of UV–Vis, X-ray diffraction (XRD) and Fourier transform infrared (FT-IR) spectroscopy spectra. The biosynthesized AgNPs exhibited significant free radical scavenging activity through a DPPH antioxidant assay. These AgNPs also showed potent antibacterial activity against many pathogenic bacterial species. The results of molecular dynamics simulations also proved the average size of NPs and antibacterial potential of the flower extract. The observations clearly recommended that the green biosynthesized AgNPs can serve as effective antioxidants and antibacterial agents over the plant extract.

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Atomistic to continuum simulations of fracture and damage evolutions in oxide glass and glass-ceramic materials: A critical review

Urata

Hirobe

Oguni

et al. 2022

Journal of Non-Crystalline Solids: X

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Exploring the crystallization path of lithium disilicate through metadynamics simulations

Cited by 11 publications

References 53 publications

Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters

Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters

Biogenic Synthesis and Characterization of Antioxidant and Antimicrobial Silver Nanoparticles Using Flower Extract of Couroupita guianensis Aubl.

Atomistic to continuum simulations of fracture and damage evolutions in oxide glass and glass-ceramic materials: A critical review

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