Gibbs Energy Minimization Model for Solvent Extraction with Application to Rare-Earths Recovery.

The emergence of technologies in which rare-earth elements provide critical functionality has increased the demand for these materials, with important implications for supply security. Recycling provides an option for mitigating supply risk and for creating economic value from the resale of recovered materials. While solvent extraction is a proven technology for rare-earth recovery and separation, its application often requires extensive trial-and-error experimentation to estimate parameter values and determine experimental design configurations. We describe a modeling strategy based on Gibbs energy minimization that incorporates parameter estimation for required thermodynamic properties as well as process design for solvent extraction and illustrate its applicability to rare earths separation. Visualization analysis during parameter estimation revealed a linear relationship between the standard enthalpies of the extractant and respective organo-metal complexes, analogous to the additivity principle for predicting molar volumes of organic compounds. Establishing this relationship reduced the size of the parameter estimation problem and yielded good agreement between model predictions and reported equilibrium extraction data, validating the property estimates for the organic phase species. Design exploration and optimization results map the space of feasible solvent extraction column configurations and identify the set of optimal design parameter values that meet recovery and purity targets.

Understanding Variability To Reduce the Energy and GHG Footprints of U.S. Ethylene Production.

Recent growth in U.S. ethylene production due to the shale gas boom is affecting the U.S. chemical industry's energy and greenhouse gas (GHG) emissions footprints. To evaluate these effects, a systematic, first-principles model of the cradle-to-gate ethylene production system was developed and applied. The variances associated with estimating the energy consumption and GHG emission intensities of U.S. ethylene production, both from conventional natural gas and from shale gas, are explicitly analyzed. A sensitivity analysis illustrates that the large variances in energy intensity are due to process parameters (e.g., compressor efficiency), and that large variances in GHG emissions intensity are due to fugitive emissions from upstream natural gas production. On the basis of these results, the opportunities with the greatest leverage for reducing the energy and GHG footprints are presented. The model and analysis provide energy analysts and policy makers with a better understanding of the drivers of energy use and GHG emissions associated with U.S. ethylene production. They also constitute a rich data resource that can be used to evaluate options for managing the industry's footprints moving forward.

Energy Impacts of Wide Band Gap Semiconductors in U.S. Light-Duty Electric Vehicle Fleet.

Silicon carbide and gallium nitride, two leading wide band gap semiconductors with significant potential in electric vehicle power electronics, are examined from a life cycle energy perspective and compared with incumbent silicon in U.S. light-duty electric vehicle fleet. Cradle-to-gate, silicon carbide is estimated to require more than twice the energy as silicon. However, the magnitude of vehicle use phase fuel savings potential is comparatively several orders of magnitude higher than the marginal increase in cradle-to-gate energy. Gallium nitride cradle-to-gate energy requirements are estimated to be similar to silicon, with use phase savings potential similar to or exceeding that of silicon carbide. Potential energy reductions in the United States vehicle fleet are examined through several scenarios that consider the market adoption potential of electric vehicles themselves, as well as the market adoption potential of wide band gap semiconductors in electric vehicles. For the 2015-2050 time frame, cumulative energy savings associated with the deployment of wide band gap semiconductors are estimated to range from 2-20 billion GJ depending on market adoption dynamics.