Publications by authors named "Jan M Knaup"
Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium.
J Chem Theory Comput
November 2012
The performance of popular molecular dynamics (MD) thermostat algorithms in constant temperature simulations of equilibrium systems is well-known. This is not the case, however, in the context of nonequilibrium chemical systems, such as chemical reactions or nanoscale self-assembly processes. In this work, we investigate the effect of popular thermostat algorithms on the "natural" (i.
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- The study examines how three adhesive components interact with the Al2O3 surface, focusing on their energy pathways and reaction energies using advanced computational techniques.
- Results indicate that the adhesion promoter AMEO is more likely to adsorb onto the surface compared to the resin DGEBA, while the curing agent DETA is not favored for adsorption.
- The methods used provide deeper insights into the mechanical and electronic effects of adsorption than traditional approaches, contributing to future research on organic/inorganic interfaces.