Skip to main content

Research Repository

Advanced Search

All Outputs (18)

Local probing of the nanoscale hydration landscape of kaolinite basal facets in the presence of ions (2024)
Journal Article
Cafolla, C., Bui, T., Bao Le, T. T., Zen, A., Tay, W. J., Striolo, A., Michaelides, A., Greenwell, H. C., & Voïtchovsky, K. (2024). Local probing of the nanoscale hydration landscape of kaolinite basal facets in the presence of ions. Materials Today Physics, 46, Article 101504. https://doi.org/10.1016/j.mtphys.2024.101504

The interface between aqueous solutions and the facets of kaolinite plays an important role in a wide range of technological applications including tribology, paper production, oil recovery, waste water treatment and medical devices. This is made pos... Read More about Local probing of the nanoscale hydration landscape of kaolinite basal facets in the presence of ions.

DynDen: Assessing convergence of molecular dynamics simulations of interfaces (2021)
Journal Article
Degiacomi, M. T., Tian, S., Greenwell, H. C., & Erastova, V. (2021). DynDen: Assessing convergence of molecular dynamics simulations of interfaces. Computer Physics Communications, 269, Article 108126. https://doi.org/10.1016/j.cpc.2021.108126

Molecular dynamics is a simulation technique used to predict the physical properties of systems based on their chemical structure and evolution of their atomic constituents. For these predictions to be reliable, it is critical that the simulation has... Read More about DynDen: Assessing convergence of molecular dynamics simulations of interfaces.

A method for automatic shale porosity quantification using an Edge-Threshold Automatic Processing (ETAP) technique (2021)
Journal Article
Tian, S., Bowen, L., Liu, B., Zeng, F., Xue, H., Erastova, V., …Liu, J. (2021). A method for automatic shale porosity quantification using an Edge-Threshold Automatic Processing (ETAP) technique. Fuel, 304, Article 121319. https://doi.org/10.1016/j.fuel.2021.121319

Scanning electron microscopy (SEM) is one of the most prevalent methods used to image and quantify the pore size distribution of shale rock, critical in understanding unconventional petroleum systems and production. Generally, digital greyscale SEM i... Read More about A method for automatic shale porosity quantification using an Edge-Threshold Automatic Processing (ETAP) technique.

Understanding cationic polymer adsorption on mineral surfaces: kaolinite in cement aggregates (2018)
Journal Article
Jacquet, A., Geatches, D. L., Clark, S. J., & Greenwell, H. C. (2018). Understanding cationic polymer adsorption on mineral surfaces: kaolinite in cement aggregates. Minerals, 8(4), Article 130. https://doi.org/10.3390/min8040130

We present a joint experimental and theoretical investigation into the adsorption of polycationic quaternary ammonium polymers on the clay mineral kaolinite. Within the cement and concrete manufacturing industries such polymers are used to improve th... Read More about Understanding cationic polymer adsorption on mineral surfaces: kaolinite in cement aggregates.

Aqueous Immiscible Layered Double Hydroxides: Synthesis, Characterisation and Molecular Dynamics Simulation (2018)
Journal Article
Ruengkajorn, K., Erastova, V., Buffet, J., Greenwell, H. C., & O'Hare, D. (2018). Aqueous Immiscible Layered Double Hydroxides: Synthesis, Characterisation and Molecular Dynamics Simulation. Chemical Communications, 54(35), 4394-4397. https://doi.org/10.1039/c8cc00528a

We describe a novel post treatment for layered double hydroxide (LDH) materials using aqueous immiscible (AIM) solvents resulting in improved surface area and powder flow. The effect of solvent functional groups and structure are explored, aided by m... Read More about Aqueous Immiscible Layered Double Hydroxides: Synthesis, Characterisation and Molecular Dynamics Simulation.

Understanding model crude oil component interactions on kaolinite silicate and aluminol surfaces: towards improved understanding of shale oil recovery (2017)
Journal Article
Tian, S., Erastova, V., Lu, S., Greenwell, H. C., Underwood, T., Xue, H., …Zhao, R. (2018). Understanding model crude oil component interactions on kaolinite silicate and aluminol surfaces: towards improved understanding of shale oil recovery. Energy and Fuels, 32(2), 1155-1165. https://doi.org/10.1021/acs.energyfuels.7b02763

Shale oil is currently of interest for unconventional resource exploration and development. Understanding the mechanism of interaction between the complex mixture of organic compounds in shale oil and minerals making up the reservoir rock-oil interfa... Read More about Understanding model crude oil component interactions on kaolinite silicate and aluminol surfaces: towards improved understanding of shale oil recovery.

Mineral Surface Chemistry Control for Origin of Prebiotic Peptides (2017)
Journal Article
Erastova, V., Degiacomi, M. T., Fraser, D., & Greenwell, H. C. (2017). Mineral Surface Chemistry Control for Origin of Prebiotic Peptides. Nature Communications, 8, Article 2033. https://doi.org/10.1038/s41467-017-02248-y

Some seventy years ago, John Desmond Bernal proposed a role for clays in the origin of life. While much research has since been dedicated to the study of silicate clays, layered double hydroxides, believed to be common on the early Earth, have receiv... Read More about Mineral Surface Chemistry Control for Origin of Prebiotic Peptides.

Understanding surface interactions in aqueous miscible organic solvent treated layered double hydroxides (2016)
Journal Article
Erastova, V., Degiacomi, M. T., O'Hare, D., & Greenwell, H. C. (2017). Understanding surface interactions in aqueous miscible organic solvent treated layered double hydroxides. RSC Advances, 7(9), 5076-5083. https://doi.org/10.1039/c6ra26834j

Layered materials are of interest for use in a wealth of technological applications, many of which require a high surface area for optimal properties and performance. Recently, an industrially scalable method to create high surface area layered doubl... Read More about Understanding surface interactions in aqueous miscible organic solvent treated layered double hydroxides.

Ion Adsorption at Clay Mineral Surfaces: The Hofmeister Series for Hydrated Smectite Minerals (2016)
Journal Article
Underwood, T., Erastova, V., & Greenwell, H. (2016). Ion Adsorption at Clay Mineral Surfaces: The Hofmeister Series for Hydrated Smectite Minerals. Clays and Clay Minerals, 64(4), 472-487. https://doi.org/10.1346/ccmn.2016.0640310

Many important properties of clay minerals are defined by the species of charge-balancing cation. Phenomena such as clay swelling and cation exchange depend on the cation species present, and understanding how the cations bind with the mineral surfac... Read More about Ion Adsorption at Clay Mineral Surfaces: The Hofmeister Series for Hydrated Smectite Minerals.

Wetting Effects and Molecular Adsorption at Hydrated Kaolinite Clay Mineral Surfaces (2016)
Journal Article
Underwood, T., Erastova, V., & Greenwell, H. (2016). Wetting Effects and Molecular Adsorption at Hydrated Kaolinite Clay Mineral Surfaces. Journal of Physical Chemistry C, 120(21), 11433-11449. https://doi.org/10.1021/acs.jpcc.6b00187

In this study, classical molecular dynamics simulations have been used to understand the key interactions and surface structure of a set of organic molecules at the hydrated surfaces of the 1:1 clay mineral kaolinite. Decane, decanoic acid, and decan... Read More about Wetting Effects and Molecular Adsorption at Hydrated Kaolinite Clay Mineral Surfaces.

Insights into the Behaviour of Biomolecules on the Early Earth: The Concentration of Aspartate by Layered Double Hydroxide Minerals (2015)
Journal Article
Grégoire, B., Erastova, V., Geatches, D. L., Clark, S. J., Greenwell, H. C., & Fraser, D. G. (2016). Insights into the Behaviour of Biomolecules on the Early Earth: The Concentration of Aspartate by Layered Double Hydroxide Minerals. Geochimica et Cosmochimica Acta, 176, 239-258. https://doi.org/10.1016/j.gca.2015.12.026

The role of mineral surfaces in concentrating and facilitating the polymerisation of simple protobiomolecules during the Hadean and Archean has been the subject of much research in order to constrain the conditions that may have led to the origin of... Read More about Insights into the Behaviour of Biomolecules on the Early Earth: The Concentration of Aspartate by Layered Double Hydroxide Minerals.

Towards a Mechanistic Understanding of Carbon Stabilization in Manganese Oxides (2015)
Journal Article
Johnson, K., Purvis, G., Lopez-Capel, E., Peacock, C., Gray, N., Wagner, T., …Greenwell, C. (2015). Towards a Mechanistic Understanding of Carbon Stabilization in Manganese Oxides. Nature Communications, 6, Article 7628. https://doi.org/10.1038/ncomms8628

Minerals stabilize organic carbon (OC) in sediments, thereby directly affecting global climate at multiple scales, but how they do it is far from understood. Here we show that manganese oxide (Mn oxide) in a water treatment works filter bed traps dis... Read More about Towards a Mechanistic Understanding of Carbon Stabilization in Manganese Oxides.

Molecular Dynamic Simulations of Montmorillonite-Organic Interactions under Varying Salinity: An Insight into Enhanced Oil Recovery (2015)
Journal Article
Underwood, T., Erastova, V., Cubillas, P., & Greenwell, H. (2015). Molecular Dynamic Simulations of Montmorillonite-Organic Interactions under Varying Salinity: An Insight into Enhanced Oil Recovery. Journal of Physical Chemistry C, 119(13), 7282-7294. https://doi.org/10.1021/acs.jpcc.5b00555

Enhanced oil recovery is becoming commonplace in order to maximize recovery from oil fields. One of these methods, low-salinity enhanced oil recovery (EOR), has shown promise; however, the fundamental underlying chemistry requires elucidating. Here,... Read More about Molecular Dynamic Simulations of Montmorillonite-Organic Interactions under Varying Salinity: An Insight into Enhanced Oil Recovery.

DFT+U investigation of the catalytic properties of ferruginous clay (2013)
Journal Article
Geatches, D. L., Clark, S. J., & Greenwell, H. C. (2013). DFT+U investigation of the catalytic properties of ferruginous clay. American Mineralogist, 98(1), 132-140. https://doi.org/10.2138/am.2013.4204

The formation of fossil oil within clay minerals i.e., mineral-catalyzed decarboxylation, is a mechanism awaiting a thorough chemical explanation. To contribute to such an explanation, the study presented here investigates this mechanism at the level... Read More about DFT+U investigation of the catalytic properties of ferruginous clay.

Ab initio transition state searching in complex systems: Fatty acid decarboxylation in minerals (2011)
Journal Article
Geatches, D., Greenwell, H., & Clark, S. (2011). Ab initio transition state searching in complex systems: Fatty acid decarboxylation in minerals. The Journal of Physical Chemistry A, 115(12), 2658-2667. https://doi.org/10.1021/jp200106x

Because of the importance of mineral catalyzed decarboxylation reactions in both crude oil formation and, increasingly, biofuel production, we present a model study into the decarboxylation of the shortest fatty acid, propionic acid C2H5COOH, into an... Read More about Ab initio transition state searching in complex systems: Fatty acid decarboxylation in minerals.

Role of Clay Minerals in Oil-Forming Reactions (2010)
Journal Article
Geatches, D. L., Clark, S. J., & Greenwell, H. C. (2010). Role of Clay Minerals in Oil-Forming Reactions. The Journal of Physical Chemistry A, 114(10), 3569-3575. https://doi.org/10.1021/jp9096869

Mineral-catalyzed decarboxylation reactions are important in both crude oil formation and, increasingly, biofuel production. In this study we examined decarboxylation reactions of a model fatty acid, propionic acid, C2H5COOH, to an alkane, C2H6, in a... Read More about Role of Clay Minerals in Oil-Forming Reactions.