Toward Molecular Simulation Guided Design of Next-Generation Membranes: Challenges and Opportunities

Membranes provide energy-efficient solutions for separating ions from water, ion-ion separation, neutral or charged molecules, and mixed gases. Understanding the fundamental mechanisms and design principles for these separation challenges has significant applications in the food and agriculture, energy, pharmaceutical, and electronics industries and environmental remediation. In situ experimental probes to explore Angstrom-nanometer length-scale and pico-nanosecond time-scale phenomena remain limited. Currently, molecular simulations such as density functional theory, ab initio molecular dynamics (MD), all-atom MD, and coarse-grained MD provide physics-based predictive models to study these phenomena. The status of molecular simulations to study transport mechanisms and state-of-the-art membrane separation is discussed. Furthermore, limitations and open challenges in molecular simulations are discussed. Finally, the importance of molecular simulations in generating data sets for machine learning and exploration of membrane design space is addressed.