28 citations · 78 across the 5 of their papers we have counts for
5 papers
Low density interior in supercooled aqueous nanodroplets expels ions to the subsurface
Shahrazad M. A. Malek, Victor Kwan, Ivan Saika-Voivod +1
The interaction between water and ions within droplets plays a key role in the chemical reactivity of atmospheric and man-made aerosols. Here we report direct computational evidenc…
Surface tension of supercooled water nanodroplets from computer simulations
Shahrazad M. A. Malek, Peter H. Poole, Ivan Saika-Voivod
We estimate the liquid-vapour surface tension from simulations of TIP4P/2005 water nanodroplets of size =100 to 2880 molecules over a temperature range of 180 K to 300 K. We…
Evaluating the Laplace pressure of water nanodroplets from simulations
Shahrazad M. A. Malek, Francesco Sciortino, Peter H. Poole +1
We calculate the components of the microscopic pressure tensor as a function of radial distance r from the centre of a spherical water droplet, modelled using the TIP4P/2005 potent…
"Swarm relaxation": Equilibrating a large ensemble of computer simulations
Shahrazad M. A. Malek, Richard K. Bowles, Ivan Saika-Voivod +2
It is common practice in molecular dynamics and Monte Carlo computer simulations to run multiple, separately-initialized simulations in order to improve the sampling of independent…
Crystallization of Lennard-Jones nanodroplets: from near melting to deeply supercooled
Shahrazad M. A. Malek, Gregory P. Morrow, Ivan Saika-Voivod
We carry out molecular dynamics (MD) and Monte Carlo (MC) simulations to characterize nucleation in liquid clusters of 600 Lennard-Jones particles over a broad range of temperature…