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Identifying Diels-Alder Reactions for High- HeatCapacity Organic Thermal Fluids Using Density Functional Theory Evan Walter Clark Spotte-Smith 1,2 , Peiyuan Yu 2 , Anubhav Jain 2 , Ravi S. Prasher 2,3 1 Department of Applied Physics and Applied Mathematics, Columbia University 2 Energy Technologies Area, Lawrence Berkeley National Laboratory 3 Department of Mechanical Engineering, University of California, Berkeley Heat is a dominant component of energy consumption in industrial and household settings, with over 90% of total global primary energy being used or wasted on heating.[1] The significance of heat in the energy economy motivates study in methods to capture, transfer, and release thermal energy, allowing not only for effective temperature regulation but also for the recycling of waste heat from thermal processes. Existing thermal storage and transfer technologies that store heat via non-covalent interactions are generally limited in terms of heat capacity and energy storage density.[2] Liquid-phase thermochemical systems, which release and store energy through the formation and breaking of covalent bonds, are promising both because they typically possess high energy densities [3] and because they can be conveniently integrated into many typical thermal transport designs. Here, we use computational techniques to identify and analyze organic thermal fluids with thermal properties enhanced by the dissolution of Diels-Alder [4 + 2] cycloaddition reactions. The Diels- Alder reaction family had previously been suggested as a class of thermal energy storage materials by Lenz [4] and Poling.[5] These reactions possess high reaction enthalpy and entropy, resulting in considerable heat capacity enhancement at moderate temperatures. Diels-Alder reactions from the Reaxys database [6] were pre-screened and ranked based on the boiling points, melting points, vapor pressures, aqueous solubilities, and octanol-water partition coefficients of the reactant molecules, as predicted by EPI Suite.[7] Based on this ranking, a set of 16 reactions was selected for analysis. Reaction thermodynamics (ΔH, ΔS, T* = ΔH/ΔS), solubility (S) and thermal properties (Cp, ES) were predicted using density functional theory (DFT) at ωB97X-D/6- 311++G(d,p)//ωB97X-D/6-31G(d) level of theory. The SMD model [8] was used to model the solvation of the reactant molecules in Dowtherm A, a common organic thermal fluid.[9] Of the reactions screened by DFT, four are predicted to have a turning temperature T* in the working range of Dowtherm A (12 – 257 °C). Two are predicted to be soluble in Dowtherm A, and one is predicted to have a maximum specific heat capacity of 7.89 J/cm 3 -K and a volumetric energy density of 0.944 MJ/L, a gain of 103.3% over the base solvent. To our knowledge, this reaction has one of the highest heat capacities of any organic thermal fluid. Acknowledgments This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02- 05CH11231. It was supported by the Laboratory Directed Research and Development Program (LDRD) at Lawrence Berkeley National Laboratory under contract No. DE-AC02- 05CH11231. Samuel Blau was greatly helpful in designing and troubleshooting computational workflows in Q-Chem. Simon Billinge provided useful feedback throughout this project. References [1] I. Gur, K. Sawyer, R. Prasher, Science. 2012, 335, 1454- 1455. [2] A. H. Abedin, M. A. Rosen, The open renewable energy journal. 2011, 4, 591-610. [3] P. Pardo, A. Deydler, Z. Anxionnaz-Minvielle, S. Rougé, M. Cabussud, P. Cognet, Renewable and Sustainable Energy Reviews. 2014, 32, 591-610. [4] T. G. Lenz, L. S. Hegedus, J. D. Vaughan, International Journal of Energy Research. 1982, 6, 357-365. [5] B. E. Poling, DOE Solar Storage Workshop. 1979. [6] B. Sjoeberg, Database Reaxys. [7] U.S. E.P.A. Estimation Programs Interface Suite for Microsoft Windows, v 4.11. 2012. [8] A. V. Marenich, C. J. Cramer, D. G. Truhlar, The Journal of Physical Chemistry B. 2009, 113, 6378- 6396. [9] Dowtherm a heat transfer fluid. Product technical data, 1997. 15
Creating Carbon Free Cement: Using Rheology to Find Role of Calcium in Fly Ash and Slag Systems Donald Swen Advisors: Dr. Shiho Kawashima, Dr. Arnaud Castel (UNSW), Dr. Simon Billinge Cement production currently accounts for 7% of global CO2 emissions. 1 To produce cement, calcium carbonate (limestone) must be heated at high temperatures of 1500 C to turn into calcium oxide, releasing CO2 in the process. With demand for ordinary Portland cement (OPC) in developing countries projected to double by 2050, a search for alternative, eco-friendly cement binders is being carried out. 2 3 Geopolymeric cement is one such area of increasing interest due to its potential in reducing CO2 emissions by 44-64% 4 compared with OPC and reutilizing power plant waste such as fly ash and bottom ash waste. The process involves the alkaline activation of aluminosilicates (such as kaolin, metakaolin, and coal ash), releasing aluminate and silicate species that polymerize and form gel networks that harden 5 . The result is a superior cement binder 6 . In collaboration with Dr. Arnaud Castel from UNSW, we studied the role of calcium in forming calcium silicate hydrate gel networks and how that formation affects aluminosilicate gel formation in the same system through probing the early age properties of cement through shear rheology to give yield stress, viscosity, and modulus evolution. Similar studies have been carried out for metakaolin systems 7 and potassium hydroxide system 8 . Here, we investigated (50% fly ash /50% slag) and (25% fly ash /75% slag) systems with three different alkaline concentrations (Na2O%) each. To supplement our research, we observed the crystalline degrees in each system using synchrotron x-ray diffraction for the same early age time scale. X-ray fluorescence was used to determine the chemical composition of fly ash and slag. Conducting a thorough rheological study helps to understand the mechanisms of how different compositions of slag and fly ash with different levels of alkaline activation effect gel formation, microstructure (porosity), and strength. Further, it helps fill a current knowledge gap, where the rheological behavior of geopolymers, although distinctly different from that of conventional Portland cement systems, is not well understood. Better understanding and control of rheology and workability (general term describing the ease with which fresh concrete mixes can be cast during construction while maintaining suspension stability) can contribute to its possible future adoption as a material to decrease global carbon emissions. References 1 Meyer, C. (2009). The greening of the concrete industry. Cement and concrete composites, 31(8), 601- 605. 2 Pacheco-Torgal, F., Moura, D., Ding, Y., & Jalali, S. (2011). Composition, strength and workability of alkali-activated metakaolin based mortars. Construction and Building Materials, 25(9), 3732- 3745. 3 US Geological Survey. (n.d.). Major countries in worldwide cement production from 2012 to 2017 (in million metric tons). In Statista - The Statistics Portal. 4 McLellan, B. C., Williams, R. P., Lay, J., Van Riessen, A., & Corder, G. D. (2011). Costs and carbon emissions for geopolymer pastes in comparison to ordinary portland cement. Journal of cleaner production, 19(9-10), 1080- 1090. 5 Liew, Y. M., Heah, C. Y., & Kamarudin, H. (2016). Structure and properties of clay-based geopolymer cements: A review. Progress in Materials Science, 83, 595- 629. 6 Duxson, P., Provis, J. L., Lukey, G. C., Mallicoat, S. W., Kriven, W. M., & Van Deventer, J. S. (2005). Understanding the relationship between geopolymer composition, microstructure and mechanical properties. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 269(1-3), 47-58. 7 Steins, P., Poulesquen, A., Diat, O., & Frizon, F. (2012). Structural evolution during geopolymerization from an early age to consolidated material. Langmuir, 28(22), 8502- 8510. 8 Puligilla, S., & Mondal, P. (2013). Role of slag in microstructural development and hardening of fly ashslag geopolymer. Cement and Concrete Research, 43, 70-80. 16
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