$Anhydrous Calcium Oxalate Polymorphism: A Combined Computational and Synchrotron X-ray Diffraction Study$
QR Code

QR Code

Anhydrous Calcium Oxalate Polymorphism: A Combined Computational and Synchrotron X-ray Diffraction Study

Four possible models for anhydrous calcium oxalate (COA) polymorphs have been investigated through ab initio quantum mechanical methods. Their structural properties, infrared and Raman spectra, and thermodynamic stability in the range of 0–800 K have been analyzed and compared. Along with the known...

Full description

Bibliographic Details
Main Authors:	Zhao, W., Sharma, N., Jones, F., Raiteri, Paolo, Gale, Julian, Demichelis, Raffaella
Format:	Journal Article
Published:	American Chemical Society 2016
Online Access:	http://purl.org/au-research/grants/arc/DE160100237 http://hdl.handle.net/20.500.11937/43966

Similar Items

Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
by: Demichelis, Raffaella, et al.
Published: (2016)

Structure of hydrated calcium carbonates: A first-principles study
by: Demichelis, Raffaella, et al.
Published: (2013)

Nucleation of amorphous calcium carbonate: A combined theoretical and experimental perspective
by: Gale, Julian, et al.
Published: (2011)

Examining the accuracy of density functional theory for predicting the thermodynamics of water incorporation into minerals: The hydrates of calcium carbonate
by: Demichelis, Raffaella, et al.
Published: (2013)

Regeneration of sodium alanate studied by powder in situ neutron and synchrotron X-ray diffraction
by: Humphries, Terry, et al.
Published: (2014)

Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation
by: Raiteri, Paolo, et al.
Published: (2015)

Development of accurate force fields for the simulation of biomineralisation
by: Raiteri, Paolo, et al.
Published: (2013)

Calcite (104) Surface-Electrolyte Structure: A 3D Comparison of Surface X-ray Diffraction and Simulations
by: Brugman, S.J.T., et al.
Published: (2020)

An In Situ Synchrotron Radiation Grazing Incidence X-Ray Diffraction Study of Carbon Dioxide Corrosion
by: De Marco, Roland, et al.
Published: (2005)

A combined voltammetric and synchrotron radiation-grazing incidence X-ray diffraction study of the electrocrystallization of zinc tetracyanoquinodimethane
by: Veder, J., et al.
Published: (2012)

Synchrotron X-ray Diffraction Monitoring of the Operation of an Inert Anode Utilized in a Cambridge FFC-Cell
by: Snook, G., et al.
Published: (2013)

Simulating the binding of key organic functional groups to aqueous calcium carbonate species
by: Schuitemaker, Alicia, et al.
Published: (2021)

Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate
by: Raiteri, Paolo, et al.
Published: (2010)

Ettringite synchrotron energy dispersive diffraction study
by: Muhamad, M. N., et al.
Published: (2006)

A new structural model for disorder in vaterite from first-principles calculations
by: Demichelis, Raffaella, et al.
Published: (2012)

The multiple structures of vaterite
by: Demichelis, Raffaella, et al.
Published: (2013)

Exploring the influence of organic species on pre- and post-nucleation calcium carbonate
by: Raiteri, Paolo, et al.
Published: (2012)

Tetrazoles: calcium oxalate crystal growth modifiers
by: McMulkin, Calum, et al.
Published: (2015)

Synchrotron powder diffraction studies of metal-organic frameworks
by: Morris, Christopher
Published: (2017)

Understanding Complex Electrochemical Impedance Spectroscopy in Corrosion Systems Using in-situ Synchrotron Radiation Grazing Incidence X-ray Diffraction
by: Alam, M., et al.
Published: (2016)

Computer simulation of the speciation and growth of calcium carbonate
by: De La Pierre, M., et al.
Published: (2016)

Computational Insight into Calcium-Sulfate Ion Pair Formation
by: Byrne, E., et al.
Published: (2017)

The role of zinc ions in calcium oxalate monohydrate crystallization
by: Barker, Timothy, et al.
Published: (2020)

Residual stress distribution in a Ti-6Al-4V T-joint weld measured using synchrotron X-ray diffraction
by: Xu, Lei, et al.
Published: (2015)

Is the calcite–water interface understood?: Direct comparisons of molecular dynamics simulations with specular x-ray reflectivity data
by: Fenter, P., et al.
Published: (2012)

Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association Beyond Ion Pairing
by: Garcia, Natalya, et al.
Published: (2019)

Solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units
by: Armstrong, B., et al.
Published: (2023)

Stable prenucleation mineral clusters are liquid-like ionic polymers
by: Demichelis, Raffaella, et al.
Published: (2011)

A reactive force field for aqueous-calcium carbonate systems
by: Gale, Julian, et al.
Published: (2011)

In situ synchrotron radiation grazing incidence X-ray diffraction - A powerful technique for the characterization of solid-state ion-selective electrode surfaces
by: De Marco, Roland, et al.
Published: (2006)

Crystallisation of Calcium Oxalate Solids in the Presence of Tetrazoles
by: McMulkin, Calum
Published: (2017)

Understanding the nucleation and growth mechanisms of calcium oxalate in aqueous solution by computer simulation
by: Zhao, Wen
Published: (2017)

An in situ electrochemical impedance spectroscopy/synchrotron radiation grazing incidence X-ray diffraction study of the influence of acetate on the carbon dioxide corrosion of mild steel
by: De Marco, Roland, et al.
Published: (2007)

Calcium oxalate crystallization in synthetic urinary medium: the impact of resorcinares and calixarenes
by: Bottrill, Odin, et al.
Published: (2022)

Calcium oxalate crystal growth modification; investigations with confocal Raman microscopy
by: McMulkin, Calum J., et al.
Published: (2016)

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics
by: Raiteri, Paolo, et al.
Published: (2020)

Calculations of the Evolution of the Ca L23 Fine Structure in Amorphous Calcium Carbonate.
by: Kahil, Keren, et al.
Published: (2022)

Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation
by: Demichelis, R., et al.
Published: (2017)

Determining the Adsorption Free Energies of Small Organic Molecules and Intrinsic Ions at the Terrace and Steps of Calcite
by: Aufort, Julie, et al.
Published: (2022)

Computational exploration of the pre-nucleation, growth and thermodynamics of carbonate minerals
by: Gale, Julian, et al.
Published: (2012)

Cannot write session to /tmp/vufind_sessions/sess_14i5v685f5m6k1erd3evebl73l