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BASIC SCIENCE CHALLENGES AND OPPORTUNITIES Along with its many challenges, this crosscutting PRD presents many opportunities. The opportunities and challenges are fundamental in nature, with the ability to inform and influence the design of materials at the macroscale. Complex Molecular Interactions The development of classical force fields informed by quantum calculations and experiment is one of the most fundamental prerequisites for scaling up the use of molecular simulation to design materials for carbon capture. Every atomistic, molecular, and coarse-grained model has force fields at its heart. As the need increases to scale simulations to longer time scales and to larger systems, computationally efficient but accurate force field functions and parameters will be needed. Researchers are currently limited by the tradeoff between accuracy and scale, each resulting in increased computational expense. To facilitate the development of novel carbon capture materials, these force fields are needed to enable the prediction of absorption isotherms for separated gases and gas mixtures. One current challenge in the development and use of classical force fields is the lack of quantitative prediction of dispersive interactions and charge distributions for candidate capture materials. Ionic liquids, MOFs, and zeolites all contain unique charge distributions due to the presence of electronegative or electropositive moieties. These charge distributions are central to the unique absorption properties and must be accurately characterized in order to facilitate molecular simulations with predictive capabilities. Force fields for polymers also have limited accuracy when they contain rigid, associating, or polar moieties (Theodorou 2006a). Beyond the Coulombic and dispersive interactions that can be represented using classical force fields, there is a research opportunity that includes the use of appropriate first principles calculations in situations where this level of theory is essential, including situations involving reactive interactions. These reactive systems, which include effects of electron transfer beyond polarization, will result in the formation and destruction of covalent bonds. Thus they must be calculated using first principles methods, which typically scale as O(N 3 ) − O(N 7 ) , where N is the number of nuclei, compared with molecular dynamics methods that scale as O(Nα ) , where α ≅ 1 for systems with short-range forces and is much less than 2, even for systems with long-ranged (Coulombic) forces. Clearly, first principles methods are used only in those situations in which the additional accuracy is critical and computational cost is justified. Advances are particularly necessary in quantum mechanically–based approaches (i.e., improving the scaling behavior of first principles methods) or hybrid approaches that can represent liquid phases and are computationally tractable,. In addition to hybrid schemes, in which a region of the simulation (e.g., around a potentially reactive site) is performed at the first principles level, while the remainder of the simulation is treated classically, another approach is the use of reactive force fields. Reactive force fields approximate first-principles modeling of chemical reactions by including calculated-on-the-fly bond order parameters (i.e., the effective charge and bonding state of each atom, which is clearly different for a carbon atom, for example in CO2 versus CH4, versus a bicarbonate ion). 105PDF Image | 2020 Carbon Capture
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