213 citations · 574 across the 13 of their papers we have counts for
13 papers
Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces , One Property
S. Blazquez, J. L. F. Abascal, J. Lagerweij +5
In this work, we have computed electrical conductivities at ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge…
Size and shape dependence of finite volume Kirkwood-Buff integrals
Peter Krüger, Thijs J. H. Vlugt
Analytic relations are derived for finite volume integrals over the radial distribution function of a fluid, so-called Kirkwood-Buff integrals. Closed form expressions are obtained…
Towards an efficient perovskite visible-light active photocatalyst
M. M. Fadlallah, T. J. H. Vlugt, M. F. Shibl
The band gap of SrTiO retards its photocatalytic application. Regardless narrowing the band gap of the anion doped SrTiO, the anion doping structures have low photoconv…
Gibbs and Helmholtz energies of formation of sI clathrate hydrates from CO, CH and water
K. S. Glavatskiy, T. J. H. Vlugt, S. Kjelstrup
We determine thermodynamic stability conditions in terms of Helmholtz and Gibbs energies for sI clathrate hydrates with CH and CO at 278 K. Helmholtz energies are relevant…
Adsorption of CO and CH and their mixtures in gas hydrates
Kirill Glavatskiy, Thijs J. H. Vlugt, Signe Kjelstrup
We report results from grand-canonical Monte Carlo simulations of methane and carbon dioxide adsorption in structure sI gas hydrates. Simulations of pure component systems show tha…
Force rearrangements and statistics of hyperstatic granular force networks
Brian P. Tighe, Thijs J. H. Vlugt
The heterogeneous force networks in static granular media --- formed from contact forces between grains and spanning from boundary to boundary in the packing --- are distinguished…