What can molecular simulation do for global warming?

Abstract

Carbon capture is necessary to reduce CO 2 emissions from burning fossil fuels, which has led to global warming. Molecular simulations offer chemical insights and design principles for new separation media and for understanding the separation process. In this review, we summarize recent applications of simulation methods from ab initio and density functional theory to classical molecular dynamics and Grand canonical Monte Carlo in understanding ionic liquids and porous carbonaceous materials for CO 2 separation, especially the postcombustion CO 2 /N 2 separation. We highlight design and simulation of the porous two-dimensional (2D) materials as the highly selective membranes for CO 2 separation. Simulated structure-property relationships for the materials are discussed in connection to the corresponding chemisorption, physisorption, or membrane process. In chemisorption, the focus is on reducing the heat of reaction with CO 2 ; in physisorption, the key is to increase the binding strength via CO 2 -philic groups; in membrane process, the key is to increase solubility for ionic-liquid membranes and to control pore size for 2D materials. Challenges and opportunities for simulating emerging materials are also discussed.

Solvation Dynamics of CO2(g) by Monoethanolamine at the Gas–Liquid Interface: A Molecular Mechanics Approach

“…Several studies have performed computational modeling of the CO 2 capture phenomena at the nanometer and nanosecond scales by using a classical force field approach [ 21 ]. Most of these studies primarily focused on predicting the CO 2 transport property and fixation phenomena through physical absorption in various solutions, such as CO 2 , H 2 O, and a mixture of different types of alcoholamine derivatives.…”

Representation of molecular structures with persistent homology for machine learning applications in chemistry

“…Most often, this involves the separation of CO 2 from N 2 , which are two atmospheric gases with similar kinetic diameters, making size-sieving a challenging task. The introduction of functional groups which selectively interact with CO 2 has been a successful approach for increasing membrane performance 6,8 . Such CO 2 -philic functional groups (usually Lewis bases) can be either introduced into the framework of porous crystalline materials (e.g., MOFs) or functionalized into the repeat units of non-porous polymeric membranes.…”

Polyethylenimine Applications in Carbon Dioxide Capture and Separation: From Theoretical Study to Experimental Work

“…MD simulations are used to investigate the interactions of atoms and molecules based on classical intermolecular interaction potentials of covalent bonds, Coulomb interactions, torsion, and bending in molecules, and the Lennard–Jones potential between nonbonded atoms by using Newton's laws of motion . MC molecular simulations rely on equilibrium statistical mechanics and employ a Markov chain procedure to determine a new state for a molecular system from a previous state . Explicit or atomic models of MD and MC are used at the microscale, and implicit models are used at the mesoscale, at which a cluster of atoms is considered to be a coarse grain or the solvent is considered to be a continuous medium.…”