Density functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials

Tommaso, Devis Di; Ruiz‐Hernandez, Sergio E.; Du, Zheimei; Leeuw, Nora H. de

doi:10.1039/c2ra00832g

Cited by 21 publications

(24 citation statements)

References 43 publications

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“…The calculation of these spectra for well-defined chemical compositions can provide this understanding, enhancing the ability to interpret difficult experimental spectra obtained from natural mixed systems. Indeed, several dispersion-corrected DFT studies have been performed on calcium oxalate whereby the IR and Raman vibrational spectra were successfully predicted for the three different polyhydrates of calcium oxalate [12,[43][44][45][46][47].…”

Section: Characterization Of Calcium Oxalatesmentioning

confidence: 99%

“…Obviously this means also that there is still a limit on the size of chemical systems and the time scales that can be studied using DFT, whereby specifically the inclusion of a solvent or biological medium may be problematic as this renders the size of the system very large. Aside from these direct investigations at the DFT-level, it should be noted that DFT is often used to benchmark or fit lower-level theories for subsequent investigations on similar systems [12].…”

Section: Introductionmentioning

confidence: 99%

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Opportunities given by density functional theory in pathological calcifications

Tielens¹,

Vekeman²,

Bazin³

et al. 2022

Comptes Rendus. Chimie

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Density Functional Theory has made the study of biomaterials feasible in the past years leading to better understanding of causes and possible treatments of related pathologies. Although it has been successfully applied in many fields, it has not yet consistently found its way into the field of pathological calcifications. An overview will be given of the studies where this technique has been applied in order to outline the important contributions that it can bring in the field of biomineralization. More specifically, studies on DFT calcifications from calcium oxalates and calcium phosphates, with relevance to bone formation and kidney stones, will be reviewed. Finally, a short outlook on silica mineralization will be presented as well.

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Section: Characterization Of Calcium Oxalatesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Opportunities given by density functional theory in pathological calcifications

Tielens¹,

Vekeman²,

Bazin³

et al. 2022

Comptes Rendus. Chimie

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show abstract

“…2930 [29] 5486 [29,57] 88.19 [57] 0.32 [57] Calcium Oxalate 2200 [29] 4785 [29,58] 50.38 [58] 0.32 [58] The simulation was conducted using a high-frequency range from 22 to 41 MHz to mimic a high-frequency transducer with frequency bandwidth. In general, the ultrasound transducer sends pressure waves for a frequency range where the pressure magnitude is distributed in a bell-shaped curve and the maximum pressure magnitude is found at the center frequency.…”

Section: Calcium Carbonatementioning

confidence: 99%

Finite Element Modeling of Quantitative Ultrasound Analysis of the Surgical Margin of Breast Tumor

Paul

Razmi²,

Pockaj

et al. 2022

Tomography

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Ultrasound is commonly used as an imaging tool in the medical sector. Compared to standard ultrasound imaging, quantitative ultrasound analysis can provide more details about a material microstructure. In this study, quantitative ultrasound analysis was conducted through computational modeling to detect various breast duct pathologies in the surgical margin tissue. Both pulse-echo and pitch-catch methods were evaluated for a high-frequency (22–41 MHz) ultrasound analysis. The computational surgical margin modeling was based on various conditions of breast ducts, such as normal duct, ductal hyperplasia, DCIS, and calcification. In each model, ultrasound pressure magnitude variation in the frequency spectrum was analyzed through peak density and mean-peak-to-valley distance (MPVD) values. Furthermore, the spectral patterns of all the margin models were compared to extract more pathology-based information. For the pitch-catch mode, only peak density provided a trend in relation to different duct pathologies. For the pulse-echo mode, only the MPVD was able to do that. From the spectral comparison, it was found that overall pressure magnitude, spectral variation, peak pressure magnitude, and corresponding frequency level provided helpful information to differentiate various pathologies in the surgical margin.

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“…Enfin, il convient de relever que la synthèse de ce type de matériaux comme les oxalates de calcium constitue un sujet de recherche d'actualité majeur à la croisée de thématiques liée à la médecine, à la biologie végétale ou encore à la conservation de monuments historiques [20][21][22][23]. En ce qui nous concerne, un projet est en cours pour simuler, en respectant au mieux la physiologie du rein, la germination-croissance de ces calcifications [24].…”

Section: La Démarche Scientifiqueunclassified

Some advances in the field of physico-chemical characterization of pathological microcrystals

Bazin¹,

Daudon²

2015

Annales De Biologie Clinique

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Cette mise au point a pour objet de dépeindre les avancées récentes effectuées pour les pathologies microcristallines grâce à la mise en oeuvre de techniques de physicochimie. Pour le clinicien, cette nouvelle opportunité permet pour certaines pathologies sévères la pose d'un diagnostic précoce. En ce qui concerne les pathologies microcristallines rénales, plus de quatre cents biopsies ont déjà bénéficié d'une telle approche. L'ensemble des données permet une description précise de la physicochimie associée, étape incontournable si l'on désire comprendre en détail les processus biochimiques responsables de leur formation. Parmi ces quatre cents patients, soulignons que pour 7 d'entre eux, la pose d'un diagnostic précoce à partir notamment des mesures réalisées sur le synchrotron Soleil leur a permis d'éviter la dialyse et la greffe.Désormais, nous nous intéressons à des pathologies microcristallines touchant d'autres organes et cette recherche s'effectue sur le plan international en étroite collaboration avec différents services d'anatomopathologie et plusieurs équipes médicales françaises et étrangères. Après avoir esquissé le formalisme de deux techniques, la microscopie électronique à balayage et la microspectroscopie infrarouge à transformée de Fourier qui jouent un rôle-clé dans cette recherche, quelques exemples sont donnés. Pour la spectroscopie infrarouge, l'utilisation du rayonnement synchrotron comme sonde sera abordée.

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Density functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials

Cited by 21 publications

References 43 publications

Opportunities given by density functional theory in pathological calcifications

Opportunities given by density functional theory in pathological calcifications

Finite Element Modeling of Quantitative Ultrasound Analysis of the Surgical Margin of Breast Tumor

Some advances in the field of physico-chemical characterization of pathological microcrystals

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