All Outputs (3)

Gaussian Process Models of Potential Energy Surfaces with Boundary Optimisation (2021)
Journal Article
Broad, J., Preston, S., Wheatley, R. J., & Graham, R. S. (2021). Gaussian Process Models of Potential Energy Surfaces with Boundary Optimisation. Journal of Chemical Physics, 155(14), Article 144106. https://doi.org/10.1063/5.0063534

A strategy is outlined to reduce the number of training points required to model intermolecular potentials using Gaussian processes, without reducing accuracy. An asymptotic function is used at long range and the cross-over distance between this mode... Read More about Gaussian Process Models of Potential Energy Surfaces with Boundary Optimisation.

Gaussian process models of potential energy surfaces with boundary optimization (2021)
Journal Article
Broad, J., Preston, S., Wheatley, R. J., & Graham, R. S. (2021). Gaussian process models of potential energy surfaces with boundary optimization. Journal of Chemical Physics, 155(14), Article 144106. https://doi.org/10.1063/5.0063534

A strategy is outlined to reduce the number of training points required to model intermolecular potentials using Gaussian processes, without reducing accuracy. An asymptotic function is used at a long range, and the crossover distance between this mo... Read More about Gaussian process models of potential energy surfaces with boundary optimization.

Direct observation of long chain enrichment in flow-induced nuclei from molecular dynamics simulations of bimodal blends (2021)
Journal Article
Anwar, M., & Graham, R. S. (2021). Direct observation of long chain enrichment in flow-induced nuclei from molecular dynamics simulations of bimodal blends. Soft Matter, 2021(10), 2872-2882. https://doi.org/10.1039/d0sm01361g

Modelling of flow-induced nucleation in polymers suggest that long chains are enriched in nuclei, relative to their melt concentration. This enrichment has important consequences for the nucle-ation rate and mechanism, but cannot be directly observed... Read More about Direct observation of long chain enrichment in flow-induced nuclei from molecular dynamics simulations of bimodal blends.