Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers

QR Code

Using Molecular Modelling to Understand and Predict the Impact of Organic Additives as Crystal Growth Modifiers

Empirical molecular modelling was used to investigate the impact of organic additives on crystal morphology and inhibition. The replacement energy was found to correlate reasonably well with the degree of inhibition as determined from conductivity data. The replacement energy was also able to predic...

Full description

Bibliographic Details
Main Authors:	Jones, Franca, Rohl, Andrew
Format:	Journal Article
Language:	English
Published:	CSIRO PUBLISHING 2020
Subjects:	Science & Technology Physical Sciences Chemistry, Multidisciplinary Chemistry BARIUM-SULFATE PRECIPITATION PHOSPHONATE MOLECULES ATOMISTIC SIMULATION DYNAMICS SIMULATIONS INORGANIC INTERFACE SURFACE-STRUCTURE CALCIUM-IONS CRYSTALLIZATION INHIBITORS ACID
Online Access:	http://hdl.handle.net/20.500.11937/80956

Similar Items

The role of phosphonate speciation on the inhibition of barium sulfate precipitation
by: Jones, Franca, et al.
Published: (2003)

Empirical molecular modelling of crystal growth modifiers
by: Jones, Franca, et al.
Published: (2005)

Understanding the mechanism by which nitrilotriacetic acid interacts with precipitating barium sulfate
by: Jones, Franca, et al.
Published: (2006)

Understanding barium sulfate precipitation onto stainless steel
by: Jones, Franca, et al.
Published: (2008)

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

The interaction of EDTA with barium sulfate
by: Jones, Franca, et al.
Published: (2007)

Upper-rim acidic peptidocalixarenes as crystal growth modifiers
by: Goh, Ching, et al.
Published: (2014)

Interdiffusion coefficients of binary multiphase systems with consideration of variation in Molar volumes
by: Li, J.F., et al.
Published: (2014)

An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method
by: Gale, Julian, et al.
Published: (2007)

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

Stabilization of Aragonite: Role of Mg2+ and Other Impurity Ions
by: Boon, Matthew, et al.
Published: (2020)

Effect of Lanthanum on the Crystal Growth of Barium Sulfate
by: Bunney, K., et al.
Published: (2014)

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

Electrochemically controlled cocrystallisation of caffeine:1-hydroxy-2-naphthoic acid
by: Kaliszczak, M., et al.
Published: (2022)

Sustaining sulfate ions throughout smart water flooding by nanoparticle based scale inhibitors
by: Safari, Mehdi, et al.
Published: (2020)

GULP: Capabilities and prospects
by: Gale, Julian
Published: (2005)

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

The effect of phosphonate-based growth modifiers on the morphology of hematite nanoparticles formed via acid hydrolysis of ferric chloride solutions
by: Jones, Franca, et al.
Published: (2003)

Growth modification of hematite by phosphonate additives
by: Aschauer, U., et al.
Published: (2008)

Thermodynamics of mixing in diopside-jadeite, CaMgSi2O6-NaAlSi2O6, solid solution from staticlattice energy calculations
by: Vinograd, V., et al.
Published: (2007)

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)

Rod-shaped barium sulfate particles from a completely inorganic system
by: Radomirovic, Tomoko, et al.
Published: (2011)

The Structure of CaSO4 Nanorods: The Precursor of Gypsum
by: Stawski, T.M., et al.
Published: (2019)

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

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

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

Crystal Growth and Molecular Crystal Growth Modification
by: Jones, Franca, et al.
Published: (2012)

Comparing System Dynamics and Agent-Based Simulation for tumour growth and its interactions with effector cells
by: Figueredo, Grazziela P., et al.
Published: (2011)

Neutralization of highly acidic crude oil utilizing 2-methylimidazole in polyethylene glycol solution / Norshahidatul Akmar Mohd Shohaimi and Nur Syafiqah Afiqah Ishak
by: Mohd Shohaimi, Norshahidatul Akmar, et al.
Published: (2020)

Phase-Controllable Cobalt Phosphides Induced through Hydrogel for Higher Lithium Storages
by: Guo, T., et al.
Published: (2020)

Molecular Dynamics Simulation of New Tetraethylammonium-Based Amino Acid Ionic Liquids
by: Haron, Naimah
Published: (2011)

Synthesis and Morphology of High Density Barium Zirconate Ceramics
by: Subramaniam, Selvarajan
Published: (2001)

Addition of P-H Bonds to Heterocumulenes
by: Huke, C. D.
Published: (2023)

The production of high purity hexagonal MoO3 through the acid washing of as-prepared solids
by: Ramli, Irmawati, et al.
Published: (2009)

Spontaneous formation of barium sulfate crystals at liquid-liquid interfaces
by: Ghaheri, N., et al.
Published: (2022)

Why Are Some Crystals Straight?
by: Li, C., et al.
Published: (2020)

Sensitivity of Tropical Cyclone Tracks and Intensity to Ocean Surface Temperature: Four Cases in Four Different Basins
by: Ren, Diandong, et al.
Published: (2014)

Computational Insights into Mg2+ Dehydration in the Presence of Carbonate
by: Aufort, Julie, et al.
Published: (2022)

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

Barium sulfate crystallization in non-aqueous solvent
by: Fillingham, Ryan, et al.
Published: (2021)

Cannot write session to /tmp/vufind_sessions/sess_hg14hvamctojbfo9hmto56k3al