Uncertainties Under a Deadline: Some Factors in the Engineering Use of Molecular Simulation
Monday, December 16, 2013 - 3:55pm - 4:25pm
Knowledge of uncertainties is a key requirement for the acceptance of molecular simulation as part of an engineering toolkit. One of the main sources of uncertainty in a molecular simulation is the force field (interatomic potential) used to model the material. We will discuss our efforts to provide researchers with useful information to help them make informed selections of these models in a timely manner. We will also address feedback gleaned from discussions with industrial researchers about how they use (or want to use) molecular simulations and how some of their requirements differ from those of an academic environment. We will particularly discuss the need to have molecular simulation compete on the timescales required by industry and what that means for interatomic potentials and uncertainties. Joint work with Zachary T. Trautt and Francesca Tavazza.