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  • Bayesian uncertainty quantification and propagation in molecular dynamics simulations 

    Angelikopoulos, P.; Papadimitriou, C.; Koumoutsakos, P. (2012)
    A comprehensive Bayesian probabilistic framework is developed for quantifying and calibrating the uncertainties in the parameters of the models (e.g. force-field potentials) involved in molecular dynamics (MD) simulations ...
  • Parameters Affecting Slip Length at the Nanoscale 

    Sofas, F.; Karakasidis, T. E.; Liakopoulos, A. (2013)
    We investigate liquid flows in various nanochannels and present the effect of all physical parameters affecting slip length at the boundary using molecular dynamics simulations. Our computational model shows that slip ...