The atomic structure and dynamics at the CaCO3 vaterite-water interface: A classical molecular dynamics study
Classical molecular and lattice dynamics were applied to explore the structure and dynamics of water on different surfaces of vaterite, the least abundant calcium carbonate polymorph. Surfaces were generated starting from the three possible structural models for vaterite (monoclinic, hexagonal/trigo...
| Main Authors: | , , |
|---|---|
| Format: | Journal Article |
| Language: | English |
| Published: |
2021
|
| Online Access: | http://purl.org/au-research/grants/arc/DP160100677 http://hdl.handle.net/20.500.11937/84846 |
Similar Items
The multiple structures of vaterite
by: Demichelis, Raffaella, et al.
Published: (2013)
by: Demichelis, Raffaella, et al.
Published: (2013)
A new structural model for disorder in vaterite from first-principles calculations
by: Demichelis, Raffaella, et al.
Published: (2012)
by: Demichelis, Raffaella, et al.
Published: (2012)
Molecular dynamics simulation of DTPA with CaCO3 and FeS
by: Abu Zar, Che Azimi, et al.
Published: (2024)
by: Abu Zar, Che Azimi, et al.
Published: (2024)
Hydration dynamics in CaCO3 nucleation by THz spectroscopy
by: Sebastiani, F., et al.
Published: (2017)
by: Sebastiani, F., et al.
Published: (2017)
Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy
by: De La Pierre, Marco, et al.
Published: (2014)
by: De La Pierre, Marco, et al.
Published: (2014)
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)
by: Raiteri, Paolo, et al.
Published: (2020)
Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation
by: Raiteri, Paolo, et al.
Published: (2015)
by: Raiteri, Paolo, et al.
Published: (2015)
Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface
by: Raiteri, Paolo, et al.
Published: (2020)
by: Raiteri, Paolo, et al.
Published: (2020)
Microscopic evidence for liquid-liquid separation in supersaturated CaCO3 solutions
by: Wallace, A., et al.
Published: (2013)
by: Wallace, A., et al.
Published: (2013)
The effect of CaCO3 nanoparticles on mechanical and morphological properties of PLA/CS/CaCO3 composites
by: Islam, Md. Saiful, et al.
Published: (2013)
by: Islam, Md. Saiful, et al.
Published: (2013)
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)
by: Aufort, Julie, et al.
Published: (2022)
Fatigue and fracture in PVC/CaCo3 nanocomposites
by: Samat, Noorasikin, et al.
Published: (2011)
by: Samat, Noorasikin, et al.
Published: (2011)
Dynamic behaviour of Cd2+ adsorption in equilibrium batch studies by CaCO3 --rich Corbicula fluminea shell
by: Ismail, Farhah Amalya, et al.
Published: (2014)
by: Ismail, Farhah Amalya, et al.
Published: (2014)
Simulating the binding of key organic functional groups to aqueous calcium carbonate species
by: Schuitemaker, Alicia, et al.
Published: (2021)
by: Schuitemaker, Alicia, et al.
Published: (2021)
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)
by: Fenter, P., et al.
Published: (2012)
Water as the Key to Proto-Aragonite Amorphous CaCO3
by: Farhadi-Khouzani, M., et al.
Published: (2016)
by: Farhadi-Khouzani, M., et al.
Published: (2016)
Fatigue fracture mechanism of PVC/CaCO3 nanocomposite
by: Samat, Noorasikin, et al.
Published: (2011)
by: Samat, Noorasikin, et al.
Published: (2011)
Effect Of CaCO3 Contents On The Properties Of Polyethylene Nanocomposites Sheets
by: Beg, M. D. H., et al.
Published: (2014)
by: Beg, M. D. H., et al.
Published: (2014)
Effect of CaCO3 Contents on the Properties of Polyethylene
Nanocomposites Sheets
by: Zaman, Haydar U., et al.
Published: (2014)
by: Zaman, Haydar U., et al.
Published: (2014)
Water Dynamics from THz Spectroscopy Reveal the Locus of a Liquid�Liquid Binodal Limit in Aqueous CaCO3 Solutions
by: Sebastiani, F., et al.
Published: (2017)
by: Sebastiani, F., et al.
Published: (2017)
Synthesis of CaCO3@C yolk-shell particles for CO2 adsorption
by: Boyjoo, Yashveersingh, et al.
Published: (2015)
by: Boyjoo, Yashveersingh, et al.
Published: (2015)
Atomic force microscopy imaging of classical and nonclassical surface growth dynamics of calcium orthophosphates
by: Li, M., et al.
Published: (2018)
by: Li, M., et al.
Published: (2018)
On classical and non-classical views on nucleation
by: Gebauer, Denis, et al.
Published: (2018)
by: Gebauer, Denis, et al.
Published: (2018)
Mechanical Properties Modification of Polyethylene (PE) for CaCO3 Particulated Composites
by: Sivarao, Subramonian, et al.
Published: (2011)
by: Sivarao, Subramonian, et al.
Published: (2011)
Determining the reactivity of steps at the calcite-water interface from computer simulation
by: De la Pierre, M., et al.
Published: (2018)
by: De la Pierre, M., et al.
Published: (2018)
Dehydroxylation of Kaolinite to Metakaolin - A Molecular Dynamics Study
by: Sperinck, Shani, et al.
Published: (2011)
by: Sperinck, Shani, et al.
Published: (2011)
How to control the scaling of CaCO3: A "fingerprinting technique" to classify additives
by: Verch, A., et al.
Published: (2011)
by: Verch, A., et al.
Published: (2011)
An In-Situ Thermogravimetric Study of Pyrolysis of Rice Hull with Alkali Catalyst of CaCO3
by: Gan, D., et al.
Published: (2018)
by: Gan, D., et al.
Published: (2018)
Facile solution synthesis and characterization of CaCO3 microspheres with urchin-shaped structure
by: Zhang, W., et al.
Published: (2010)
by: Zhang, W., et al.
Published: (2010)
Development of cockleshell (Anadara granosa) derived CaCO3 nanoparticle for doxorubicin delivery
by: Danmaigoro, Abubakar, et al.
Published: (2017)
by: Danmaigoro, Abubakar, et al.
Published: (2017)
Kesan Penambahan CaCO3 Terhadap Ciri Licau Hablur ZnO
by: Jamaludin, Abdul Rashid
Published: (2011)
by: Jamaludin, Abdul Rashid
Published: (2011)
Rheological and mechanical performance of asphalt binders and mixtures incorporating CaCO3 and LLDPE
by: Mohd Hasan, Mohd Rosli, et al.
Published: (2019)
by: Mohd Hasan, Mohd Rosli, et al.
Published: (2019)
Properties and structure of polypropylene/ Polyethylene-octene elastomer/nano CaCO 3 composites
by: H., Hanim, et al.
Published: (2008)
by: H., Hanim, et al.
Published: (2008)
Fracture Toughness Enhancement of Zirconia Toughened Alumina (ZTA) Through Additions Of Combination Of CaCO3 And CaO
by: Ibrahm Sktani, Zhwan Dilshad
Published: (2016)
by: Ibrahm Sktani, Zhwan Dilshad
Published: (2016)
Atomic force microscope adhesion measurements and atomistic molecular dynamics simulations at different humidities
by: Seppä, J., et al.
Published: (2017)
by: Seppä, J., et al.
Published: (2017)
Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
by: Demichelis, Raffaella, et al.
Published: (2016)
by: Demichelis, Raffaella, et al.
Published: (2016)
Structure of hydrated calcium carbonates: A first-principles study
by: Demichelis, Raffaella, et al.
Published: (2013)
by: Demichelis, Raffaella, et al.
Published: (2013)
Development of accurate force fields for the simulation of biomineralisation
by: Raiteri, Paolo, et al.
Published: (2013)
by: Raiteri, Paolo, et al.
Published: (2013)
Optimising thermochemical energy storage: a comprehensive analysis of CaCO3 composites with CaSiO3, CaTiO3, and CaZrO3
by: Humphries, Terry D., et al.
Published: (2024)
by: Humphries, Terry D., et al.
Published: (2024)
Effect of ferrous iron on the nucleation and growth of CaCO3 in slightly basic aqueous solutions
by: Di Lorenzo, F., et al.
Published: (2017)
by: Di Lorenzo, F., et al.
Published: (2017)