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carbon capture processes requires a completely new approach in which properties prediction is based on modern molecular theory and simulation methods, since experimental data for the vast majority of candidate solvent systems are not going to be available, either for direct use or for regression of parameters. The urgency of conceptualizing new carbon capture processes is illustrated in the sidebar “The Lessons from Engineering Design”: the more concepts for carbon capture we can explore early, the higher the probability that more cost-effective carbon capture processes will be discovered, and that the eventual cost of carbon capture can be significantly reduced. The discovery process is strongly impacted by and interleaved with experiment, since many of the innovations in new solvents originate from insights from experimental studies. The accumulated experience of decades of engineering project management shows that early consideration of the widest possible range of designs is crucial to minimizing costs in the long term. As illustrated at right, in any major engineering project—such as designing a The Lessons from Engineering Design chemical plant, a building, a bridge, an aircraft, or a car— the conceptual design stage is when costs are committed and locked in. Once a conceptual design is determined, it is optimized (engineering), and the procurement and construction stages begin; it is during these latter stages that most of the money is expended. Changing the conceptual design at this late stage is extraordinarily costly, and the engineering literature is filled with examples of order-of-magnitude or more cost overruns when conceptual designs are changed later in the process. The lesson for carbon capture is that we must consider the different possible scenarios for carbon capture as early as possible, and this in turn requires unprecedented predictive capabilities. Research Directions New computational tools for modeling intermolecular interactions in complex environments The rise of molecular simulation and first principles methods in recent decades has benefited from two trends. First, the exponential increase in computing power driven by Moore’s law has increased computer speed by three orders of magnitude per decade at the high end (the top 500 supercomputers in the world, updated twice yearly at www.top500.org). The result is that the first scientific calculations to achieve 1 petaflop (1015 floating point operations per Courtesy of M. Malone, University of Massachusetts. 53PDF Image | 2020 Carbon Capture
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