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.

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.