93 citations · 129 across the 5 of their papers we have counts for
5 papers
Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory
Kristof M. Bal, Erik C. Neyts
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach -- based on a recent free energy method (dubbed reweight…
Quantifying the impact of vibrational nonequilibrium in plasma catalysis: Insights from a molecular dynamics model of dissociative chemisorption
Kristof M. Bal, Erik C. Neyts
The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules a…
Reweighted Jarzynski sampling: Acceleration of rare events and free energy calculation with a bias potential learned from nonequilibrium work
Kristof M. Bal
We introduce a simple enhanced sampling approach for the calculation of free energy differences and barriers along a one-dimensional reaction coordinate. First, a small number of s…
Nucleation rates from small scale atomistic simulations and transition state theory
Kristof M. Bal
The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate…
Impact of Surface Charging on Catalytic Processes
Kristof M. Bal, Stijn Huygh, Erik C. Neyts
Although significant insights have been obtained into chemical and physical properties that govern to the performance of catalysts in traditional thermal processes, the work on ele…