Uncovering the Atomistic Mechanism for Calcite Step Growth.

QR Code

Uncovering the Atomistic Mechanism for Calcite Step Growth.

Determining a complete atomic-level picture of how minerals grow from aqueous solution remains a challenge as macroscopic rates can be a convolution of many reactions. For the case of calcite (CaCO3 ) in water, computer simulations have been used to map the complex thermodynamic landscape leading to...

Full description

Bibliographic Details
Main Authors:	De La Pierre, Marco, Raiteri, Paolo, Stack, A., Gale, Julian
Format:	Journal Article
Published:	Wiley VCH 2017
Online Access:	http://hdl.handle.net/20.500.11937/52467

Similar Items

Structure and Dynamics of Water at Step Edges on the Calcite {101̅4} Surface
by: De La Pierre, Marco, et al.
Published: (2016)

Rates and mechanisms of calcite growth and its inhibition by strontium
by: Stack, A., et al.
Published: (2012)

Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces
by: Reischl, Bernhard, et al.
Published: (2019)

Determining the reactivity of steps at the calcite-water interface from computer simulation
by: De la Pierre, M., et al.
Published: (2018)

Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal
by: Armstrong, Blake I., et al.
Published: (2023)

Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories
by: Stack, A., et al.
Published: (2012)

Atomistic simulation of the free energies of dissolution of ions from flat and stepped calcite surfaces
by: Spagnoli, Dino, et al.
Published: (2006)

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)

Growth modification of seeded calcite using carboxylic acids: Atomistic simulations
by: Aschauer, U., et al.
Published: (2010)

Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite-Water Interface
by: Raiteri, Paolo, et al.
Published: (2010)

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)

Virtual Probes of Mineral–Water Interfaces: The More Flops, the Better!
by: Stack, A., et al.
Published: (2013)

Atomic-scale to mesoscale simulation of mineral growth and dissolution reactions
by: Stack, A., et al.
Published: (2014)

Atomistic theory and simulation of the morphology and structure of ionic nanoparticles
by: Spagnoli, Dino, et al.
Published: (2012)

Wetting Properties of the CO2-Water-Calcite System via Molecular Simulations: Shape and Size Effects
by: Silvestri, Alessandro, et al.
Published: (2019)

Influence of pH and temperature on alunite dissolution: Rates, products and insights on mechanisms from atomistic simulation
by: Acero, P., et al.
Published: (2015)

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

Incorporation of Y and REEs in aluminosilicate garnet: Energetics from atomistic simulation
by: Carlson, W., et al.
Published: (2014)

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

Where is the most hydrophobic region? Benzopurpurine self-assembly at the calcite-water interface
by: Nalbach, M., et al.
Published: (2017)

Radiation tolerance of ceramics—insights from atomistic simulation of damage accumulation in pyrochlores
by: Devanathan, R., et al.
Published: (2010)

A quantum mechanically derived force field to predict CO2Adsorption on calcite {10.4} in an aqueous environment
by: Silvestri, A., et al.
Published: (2017)

Specific effects of background electrolytes on the kinetics of step propagation during calcite growth
by: Ruiz-Agudo, E., et al.
Published: (2011)

Resolving Point Defects in the Hydration Structure of Calcite (10.4) with Three-Dimensional Atomic Force Microscopy
by: Söngen, H., et al.
Published: (2018)

Atomistic models of carbonate minerals: bulk and surface structures, defects, and diffusion
by: Cygan, R., et al.
Published: (2002)

Large scale atomistic simulation with electrostatics: The case of cation impurity segregation along an edge dislocation line
by: Zhang, F., et al.
Published: (2010)

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

Simulation of Crystallization of Biominerals
by: Demichelis, Raffaella, et al.
Published: (2018)

Uncovering the Role of Bicarbonate in Calcium Carbonate Formation at Near-Neutral pH
by: Huang, Y.C., et al.
Published: (2021)

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

Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy
by: De La Pierre, Marco, et al.
Published: (2014)

Atomistic simulation of the measurement of mechanical properties of gold nanorods by AFM
by: Reischl, Bernhard, et al.
Published: (2017)

Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model
by: Wright, Kathleen, et al.
Published: (2005)

Assisted Desolvation as a Key Kinetic Step for Crystal Growth
by: Piana, Stefano, et al.
Published: (2006)

Atomistic modeling and experimental studies of radiation damage in monazite-type LaPO4 ceramics
by: Ji, Y., et al.
Published: (2016)

The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study
by: De La Pierre, Marco, et al.
Published: (2014)

Atomistic Simulations of Ceramic Materials Relevant for Nuclear Waste Management: Cases of Monazlte and Pyrochlore
by: Li, Y., et al.
Published: (2016)

Exploring the role of ions and amino acids in directing the growth of minerals from solutions
by: Piana, Stefano, et al.
Published: (2008)

Obtaining Consistent Free Energies for Ion Binding at Surfaces from Solution: Pathways versus Alchemy for Determining Kink Site Stability
by: Silvestri, A., et al.
Published: (2022)

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