Atomic-scale to mesoscale simulation of mineral growth and dissolution reactions

QR Code

Atomic-scale to mesoscale simulation of mineral growth and dissolution reactions

Rare event methods can potentially allow unprecedented ability to determine reaction mechanisms, rate and equilibrium constants for atomic-scale mineral growth and dissolution reactions. These in turn may allow one to develop more accurate and predictive macroscopic rate expressions. However, for an...

Full description

Bibliographic Details
Main Authors:	Stack, A., Bracco, J., Raiteri, Paolo, Higgins, S., Gale, Julian
Format:	Conference Paper
Published:	AMER CHEMICAL SOC 2014
Online Access:	http://hdl.handle.net/20.500.11937/38111

Similar Items

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)

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

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

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

Simulating the Dissolution and Growth of Zeolite Beta C
by: Gale, Julian, et al.
Published: (2005)

Simulation of proton exchange at the mineral water interface
by: Raiteri, Paolo, et al.
Published: (2014)

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

Can Point Defects in Surfaces in Solution be Atomically Resolved by Atomic Force Microscopy?
by: Reischl, Bernhard, et al.
Published: (2016)

Understanding the Barriers to Crystal Growth:Dynamical Simulation of the Dissolution and Growth of Urea from Aqueous Solution
by: Piana, Stefano, et al.
Published: (2005)

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

Uncovering the Atomistic Mechanism for Calcite Step Growth.
by: De La Pierre, Marco, et al.
Published: (2017)

Minerals in water: A computational perspective
by: Raiteri, Paolo, et al.
Published: (2013)

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

Simulating micrometre-scale crystal growth from solution
by: Piana, Stefano, et al.
Published: (2005)

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)

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)

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

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

Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface
by: Raiteri, Paolo, et al.
Published: (2020)

Dissolution kinetics of minerals for advanced mineral carbonation
by: Wang, Xiaolong, et al.

Multiphase and multicomponent flows simulation using mesoscale method
by: Gong, Wei
Published: (2019)

Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach
by: Raiteri, Paolo, et al.
Published: (2011)

Mechanisms of metasomatism and metamorphism on the local mineral scale: The role of dissolution-reprecipitation during mineral re-equilibration
by: Putnis, Andrew, et al.
Published: (2013)

Atomic-scale observation and control of the reaction of phosphine with silicon
by: Schofield, S., et al.
Published: (2006)

Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate
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)

Crystal growth and dissolution of calcite in the presence of fluoride ions: An atomic force microscopy study
by: Vavouraki, A., et al.
Published: (2010)

Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology
by: Gale, Julian, et al.
Published: (2005)

Atomic scale modelling of the cores of dislocations in complex materials part 2: applications
by: Gale, Julian, et al.
Published: (2005)

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

Comparison of embedded atom method potentials for small aluminium cluster simulations
by: Budi, A., et al.
Published: (2009)

Simulation of FeCO3 ion clusters in aqueous solution: Implications for crystal growth
by: Wallace, A., et al.
Published: (2011)

Coupled dissolution and precipitation at mineral-fluid interfaces
by: Rioz-Agudo, E., et al.
Published: (2014)

Ion-specific effects on the kinetics of mineral dissolution
by: Ruiz-Agudo, E., et al.
Published: (2011)

Defects and dislocations in MgO: atomic scale models of impurity segregation and fast pipe diffusion
by: Zhang, Feiwu, et al.
Published: (2010)

An atomic force microscopy study of the dissolution of calcite in the presence of phosphate ions
by: Klasa, J., et al.
Published: (2013)

Forecasting and verification of winds in an East African complex terrain using coupled mesoscale - And micro-scale models
by: Mughal, M., et al.
Published: (2018)

Mathematical modelling of carbon dioxide dissolution and reaction processes
by: Mitchell, Mark J.
Published: (2012)

Direct observations of mineral-fluid reactions using atomic force microscopy: The specific example of calcite
by: Ruiz-Agudo, E., et al.
Published: (2012)

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