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This study presents a model for the optimization of machining parameters for the minimum energy consumption in a multi-pass turning operation. The model takes into account finishing and roughing passes separately for the energy optimization followed by the ...
We introduce a suitable concept of weak evolution in the context of the radial quintic focussing semilinear wave equation on R^{3+1}, that is adapted to continuation past type II singularities. We show that the weak extension leads to type I singularity fo ...
The electron self-exchange reaction CrCl(OH2)5(2+) + Cr(OH2)6(2+) -> Cr(OH2)(6)(2+) + CrCl(OH2)(5)(2+), proceeding via the inner-sphere pathway, was investigated with quantum-chemical methods. Geometry and vibrational frequencies of the precursor/successor ...
The top-down formation of a fullerene from a graphene flake is investigated via extensive ab initio molecular dynamics simulations in the range 300-3000 K, accelerated by metadynamics. Topological (SPRINT) coordinates are used to ensure a prejudice-free ex ...
Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter-and intramolecular interactions is essential n ...
The activation of highly catalytic gamma-alumina surfaces by thermal treatment and the description of the related chemical processes at atomic scale is a topical issue. According to a recent study [J. Am. Chem. Soc. 134 (2012) 14430], the enhanced reactivi ...
DNA supercoiling plays a role in genetic control by imposing torsional stress. This can induce writhe, which changes the global shape of the DNA. We have used atomistic molecular dynamics simulations to partition the free energy changes driving the writhin ...
Ion-bombardment-induced selective grain growth is a process that allows for full control of the orientation of vapor-deposited thin films, which can be converted from fiber-textured polycrystalline to single-crystal films. The main mechanisms behind this p ...
A comprehensive particle size distribution model has been developed for the simulation of gamma' precipitation in multicomponent Ni alloys. Nucleation, growth and coarsening of the precipitates are described by a particle size distribution. The growth rate ...
In the current work, free volume concepts, primarily applied to glass formers in the literature, were transferred to ionic liquids (ILs). A series of 1-butyl-3-methylimidazolium (C4MIM) based ILs was investigated by Positron Annihilation Lifetime Spec ...
