All Outputs (4)

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!.