(365d) Discovery of Electronics Cooling Fluids
AIChE Annual Meeting
Tuesday, October 30, 2018 - 1:45pm to 2:10pm
We build on molecular design methodology  that addresses the challenge of large combinatorial search spaces in computer-aided molecular design through decomposition. The approach decomposes the complex CAMD problems into three subproblems: composition design, structure generation, and extended design. This three-phase approach has been implemented in the software AMODEO, which is an ideal tool to solve the coolant design problem. We looked closely into the physical and chemical property constraints that new fluids should satisfy. We used group contribution methods as the major property estimation tool along with additional accurate property models. The resulting candidate molecules were ranked by a heat transfer per unit pressure drop metric, developed specifically for the micro-channel heat sinks regime. Five organic families with the least environmental impact were identified, including hydrofluoroethers (HFEs), hydrofluoroolefins (HFOs), fluorinated esters, ethers, and aliphatics. Most candidate molecules are novel compounds, suggesting promising directions for developing safe, biodegradable, low ozone depleting, and low global warming potential coolants.
 A. Samudra and N. V. Sahinidis., Optimization-based framework for computer-aided molecular design., AIChE Journal, 59:3686â3701, 2013