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Using molecular dynamics simulation, we study the effect of a lubricant on indentation and scratching of a Fe surface. By comparing a dry reference case with two lubricated contacts—differing in the adsorption strength of the lubricant—the effects of the lubricant can be identified. We find that after an initial phase, in which the lubricant is squeezed out of the contact zone, the contact between...
Using salt mixtures instead of single salts can be beneficial for hydrophobic interaction chromatography (HIC). The effect of electrolytes on the adsorption of proteins, however, depends on the pH. Little is known on that dependence for mixed electrolytes. Therefore, the effect of the pH on protein adsorption from aqueous solutions containing mixed salts is systematically studied in the present work...
This work presents the results from a round robin study of molecular simulation programs. Widely used molecular codes including GROMACS, LAMMPS, NAMD, TINKER, DL_POLY, Towhee, and ms2 were applied to a set of simple molecular simulation tasks by independently acting experienced users. The basic question was: "If different people try to do the same thing with different programs, will they get...
Molecular dynamics simulation is a powerful tool for the investigation of nanoscopic processes that are hard or impossible to investigate by experiment in detail at the molecular level. The present work concerns tribological properties of model systems which are described by the Lennard-Jones truncatedshifted potential. Two related scenarios are studied: 1) Couette flow; 2) lubricated contact of two...
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