2026-10-06T21:02:29Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33960289 2026-09-22T00:05:15Z category_1 category_915 category_7 category_14 category_873 category_39 category_734 category_69 category_135 portal_63 item_type_2 month_year_09_2026

Molecular Insights into the Effect of Nanoscale Surface Roughness on CO₂ Hydrate Nucleation: Implications for Carbon Sequestration Fengyi Mi (12244409) Hongjuan Sun (509861) Shiyuan Zhan (25085902) Wei Li (7081) Jing Wu (54032) Zhun Zhang (4520680) Bin Fang (251525) Fulong Ning (4520674) Biophysics Physical Sciences not elsewhere classified Medicine Molecular Biology Chemical Sciences not elsewhere classified Ecology Biological Sciences not elsewhere classified Inorganic Chemistry Computational Biology stage supersaturation levels slow formation kinetics rough topographies disrupt establishing higher early clear inverse relationship clathrate cage crystallization perfectly smooth surface nanoscale surface roughness bulk aqueous phase 2 </ sub nucleation induction time carbon sequestration hydrate induction time surface packing aqueous domain nucleation mechanism hydrate nucleation stable accumulation results indicate reservoir engineering practical application molecular level molecular insights kinetic promoter gas films bubble boundary Hydrate-based CO₂ sequestration is a promising carbon storage technology, but its practical application is hindered by slow formation kinetics. Understanding the nucleation mechanism at a molecular level is crucial for optimizing this process. Herein, systematic microsecond molecular dynamics simulations are employed to investigate the effect of nanoscale surface roughness on CO₂ hydrate nucleation. These results indicate that nanoscale surface roughness acts as a kinetic promoter for CO₂ hydrate nucleation. A clear inverse relationship between the degree of nanoscale surface roughness and the induction time is observed, with the most topographically complex surface reducing the nucleation induction time by over 60% compared to a perfectly smooth surface. The underlying molecular mechanism operates via an indirect kinetic promotion pathway where the rough topographies disrupt the stable accumulation of gas films on the substrate. By geometrically hindering dense CO₂ surface packing, the nanoscale corrugations accelerate gas dissolution into the bulk aqueous phase, establishing higher early-stage supersaturation levels that lower the barrier for clathrate cage crystallization. Concurrently, the topographical corrugations restrict dense gas film formation and modulate interfacial fluid dynamics, facilitating rapid gas transfer into the aqueous domain and driving clathrate crystallization near the bubble boundary. These molecular insights further broaden the understanding of hydrate-based CO₂ sequestration, especially in reservoir engineering or the selection of suitable CO₂ sequestration sites. 2026-09-21T00:00:00Z Dataset Media 10.1021/acs.est.6c01252.s002 https://figshare.com/articles/media/Molecular_Insights_into_the_Effect_of_Nanoscale_Surface_Roughness_on_CO_sub_2_sub_Hydrate_Nucleation_Implications_for_Carbon_Sequestration/33960289 CC BY-NC 4.0