Gd(III) polyaminocarboxylate chelate: realistic manybody molecular dynamics simulations for molecular imaging applications

The simplest approach derives from the Gouy- Chapman model, which is based on six assumptions: first, that the Poisson equation, which relates the electrostatic potential in a swarm

We review recent results from computer simulation studies of polymer glasses, from chain dynamics around glass transition temperature T g to the mechanical be-.. haviour below

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This scheme is shown to provide consistent results for simple Lennard-Jones fluids and for model nanofluids (spherical non-metallic nanoparticles + Lennard-Jones

While a variety of simulations, for various applications, have indeed already been carried out, the study of plasma-surface interactions through MD simulations is

The sensitivity of C b and C s (ballistic model outputs) on uncertainties of the source terms of the ballistic model is tested through a series of runs at specific

As a consequence, intramolecular stress is less effi- ciently dissipated if the molecular scaling method is applied leading to the discrepancy between atomic and molecular pressure

Going deeper inside the oxygen diffusion mechanism, we see that this diffusion occurs mainly in the cobalt planes while most of the oxygen vacancies are kept in the Gd planes..