skip to main content


This content will become publicly available on July 1, 2025

Title: Knowledge gaps and research needs for modeling CO2 mineralization in the basalt-CO2-water system: A review of laboratory experiments
Award ID(s):
2242907
NSF-PAR ID:
10512392
Author(s) / Creator(s):
; ; ; ;
Publisher / Repository:
Elsvier
Date Published:
Journal Name:
Earth-Science Reviews
Volume:
254
Issue:
C
ISSN:
0012-8252
Page Range / eLocation ID:
104813
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. The need for a deep understanding of CO2 interactions with other mols. is significant given the importance of supercrit. CO2 (s.c.-CO2) as a green solvent, and interest in design of novel materials for CO2 capture and storage. Soly. of fluorinated compds. in s.c.-CO2 is generally higher than their hydrocarbon analogs and fluorination of hydrocarbon compds. improves "CO2-philicity". Although dissoln. of a compd. in s.c.-CO2 (or any solvent) is a complex process, much can be learned by systematic examn. of solute-solvent interactions as a function of solute mol. properties in dimers and other small clusters. In the present study, Fourier-transform microwave spectroscopy and Symmetry Adapted Perturbation Theory (SAPT) calcns. have been used to examine intermol. interactions between CO2 and a series of fluorinated ethylene mols. with varying degree and position of fluorination (1-3 F atoms). While 1-fluoro-, 1,1-difluoro- and 1,1,2-trifluoroethylene...CO2 complexes are planar (with two isomers obsd. for 1-fluoroethylene), cis-1,2-difluoroethylene...CO2 is nonplanar. Although lowest energy structures predicted by MP2/6-311++G(2d,2p) calcns. are not always in agreement with obsd. configurations, SAPT calcns. provide binding energies consistent with the obsd. structures. We are now extending these studies to trimers contg. one fluorinated ethylene with two CO2 "solvent" mols. in order to gain further insight into structural and energetic changes as a solvation shell is formed. 
    more » « less