Outputs (11)

Modeling Realistic Clay Systems with ClayCode (2024)
Journal Article
Pollak, H., Degiacomi, M. T., & Erastova, V. (2024). Modeling Realistic Clay Systems with ClayCode. Journal of Chemical Theory and Computation, 20(21), 9606–9617. https://doi.org/10.1021/acs.jctc.4c00987

Clays are a broad class of ubiquitous layered materials. Their specific chemophysical properties are intimately connected to their molecular structure, featuring repeating patterns broken by substitutions. Molecular dynamics simulations can provide i... Read More about Modeling Realistic Clay Systems with ClayCode.

Unravelling Guest Dynamics in Crystalline Molecular Organics Using 2 H Solid-State NMR and Molecular Dynamics Simulation (2024)
Journal Article
Erastova, V., Evans, I. R., Glossop, W. N., Guryel, S., Hodgkinson, P., Kerr, H. E., Oganesyan, V. S., Softley, L. K., Wickins, H. M., & Wilson, M. R. (2024). Unravelling Guest Dynamics in Crystalline Molecular Organics Using 2 H Solid-State NMR and Molecular Dynamics Simulation. Journal of the American Chemical Society, 146(27), 18360-18369. https://doi.org/10.1021/jacs.4c03246

2H solid-state NMR and atomistic molecular dynamics (MD) simulations are used to understand the disorder of guest solvent molecules in two cocrystal solvates of the pharmaceutical furosemide. Traditional approaches to interpreting the NMR data fail t... Read More about Unravelling Guest Dynamics in Crystalline Molecular Organics Using 2 H Solid-State NMR and Molecular Dynamics Simulation.

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.

Easy creation of polymeric systems for molecular dynamics with Assemble! (2016)
Journal Article
Degiacomi, M., Erastova, V., & Wilson, M. (2016). Easy creation of polymeric systems for molecular dynamics with Assemble!. Computer Physics Communications, 202, 304-309. https://doi.org/10.1016/j.cpc.2015.12.026

We present Assemble!, a program greatly simplifying the preparation of molecular dynamics simulations of polymeric systems. The program is controlled either via command line or an intuitive Graphical User Interface, and runs on all major operating sy... Read More about Easy creation of polymeric systems for molecular dynamics with Assemble!.

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.