Recent Advances in Molecular Dynamics Simulations of Promoters for CO2 Hydrate Formation: A Review of Current Technologies, Prospects and Challenges

Abstract

Hydrate-based CO2 capture and storage (CCS) is a vital route for carbon neutrality, yet large-scale deployment is restricted by sluggish CO2 hydrate nucleation and growth kinetics. Restricted by spatial-temporal resolution, experimental tests cannot intuitively uncover relevant microscopic formation mechanisms, whereas molecular dynamics (MD) simulations excel at depicting hydrate evolution at the molecular level and have become an indispensable research tool. Centered on basic MD theories and methodologies, this review outlines CO2 hydrate physicochemical features and microstructures, alongside mainstream simulation parameters including force fields, statistical ensembles and molecular models. It further elaborates MD research advances on CO2 hydrate formation with thermodynamic and kinetic promoters, concentrating on how nanoparticles, porous materials and biological additives alter hydrate induction time, formation rate and phase equilibrium. Optimal promotion performance under varied temperature–pressure and concentration conditions is also sorted out. Existing MD investigations have yielded fruitful outcomes, but systematic mechanism exploration for thermodynamic promoters, surfactants and mixed additive systems remains insufficient, and cross-scale experimental-simulation verification needs improvement. This work offers theoretical guidance for mechanism exploration and additive screening of hydrate-based CCUS technologies.