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96 papers · 1 filter
Non-equilibrium (thermo)dynamics of colloids under mobile piston compression
Arturo Moncho-Jordá, José López-Molina, Joachim Dzubiella
We investigate the non-equilibrium compression of a confined hard-sphere colloidal fluid driven by a mobile boundary within dynamical density functional theory. The system consists…
When wall slip wins over shear flow: A temperature-dependent Eyring slip law and a thermal multiscale model for diamond-like carbon lubricated by a polyalphaolefin oil
Stefan Peeters, Edder J. García, Franziska Stief +4
The quantitative description of lubricant flow in nanoscale channels is complicated by various finite-size effects that are not taken into account in conventional thermo-elasto-hyd…
More sophisticated is not always better: comparison of similarity measures for unsupervised learning of pathways in biomolecular simulations
Miriam Jäger, Steffen Wolf
Finding process pathways in molecular simulations such as the unbinding paths of small molecule ligands from their binding sites at protein targets in a set of trajectories via uns…
Thermodynamics of Hard Sphere and Spherocylinder Mixtures -- Scaled Particle Theory and Monte Carlo Simulations
Volodymyr Shmotolokha, Jonas Maier-Borst, Mark Vis +2
We review the literature on scaled particle theory (SPT) and its extensions and discuss results applied to describe the thermodynamics of hard particle mixtures. After explaining t…
Recovering Hidden Degrees of Freedom Using Gaussian Processes
Georg Diez, Nele Dethloff, Gerhard Stock
Dimensionality reduction represents a crucial step in extracting meaningful insights from Molecular Dynamics (MD) simulations. Conventional approaches, including linear methods suc…
Active learning for parameter-free multiscale modeling of boundary lubrication
Hannes Holey, Peter Gumbsch, Lars Pastewka
Lubricated friction is a multiscale problem where molecular processes dictate the macroscopic response of the system. Traditional lubrication models rely on semi-empirical constitu…