Quantum Mechanic Based Reactive Potentials for Rapid and Reliable Prediction Of Material Properties for Advanced fossil Energy Systems

This Phase I SBIR project will develop Quantum Mechanics (QM)-based reactive interatomic potentials for computer-aided development of novel materials for advanced fossil energy systems such as slagging gasifier and ultrasupercritical steam plant. Currently, the development of novel materials remains slow because it is driven by trial-and-error experimental approach. Atomistic Molecular Dynamic (MD) design has the potential to accelerate this development through the prediction of mechanical properties and corrosion resistance of new materials. The success of MD simulations depends critically on the fidelity of interatomic potentials. Existing potentials typically are not able to account for reactions, or are not applicable for high-temperature simulations, or can be used only for modeling nano-scale clusters whose properties are different from bulk material properties. These deficiencies will be addressed in the proposed work. During Phase I, Mo, Mo-Ni, Mo-O, and Mo-H2S reactive potentials will be developed and will be used to predict 1) Mo equation of state and strength response at moderate (650 C) and high (1400 C) temperatures, 2) Mo and Ni-Mo alloy resistance to common oxidants found in ultrasupercritical steam plant, and 3) Mo and MoO resistance to H2S agent causing corrosion in slagging gasifier. The Phase II work will result in database with improved, optimized, and validated reactive potentials for the alloys and oxides based on elements such as W, Nb, Mo, and Cr. This database integrated with a user-preferred MD code will be used for computer-aided development of new high-performance materials. The development of novel materials for advanced fossil energy systems remains slow because it is driven by trial-and-error experimental approach and lacks a rational design approach. This project will develop a database of Quantum Mechanic-based reactive interatomic potentials for predictive modeling of properties of novel materials for advanced fossil energy systems such as slagging gasifier and ultrasupercritical steam plant in advance of fabrication. Commercial Applications and Other Benefits: The anticipated public benefits of the proposed work are significant as it can enable the development of new materials that can improve the efficiency of fossil fuel systems while reducing green-house emissions. Computer-aided development of materials can significantly accelerate time-to-market for new economically-viable materials to be used in fossil fuel systems. Other major applications of the proposed Reaxff database include (1) Development of 'smart' materials with unprecedented levels of aerodynamic efficiencies for aviation and astronautics. (2) Development of materials for new generation of electronic devices where the development time is of crucial importance (3) Chemical process design where computer-aided development could potentially revolutionize the current technology by, for example, making possible