David Cole
VerifiedOhio State University · Geology
Active 1976–2025
About
Dr. David Cole is a geochemist whose research spans several sub-disciplines in the geosciences and chemistry. His work addresses fundamental challenge areas including reaction mechanisms, rates, and transport processes of elements and isotopes in minerals, glasses, and melts; quantifying the spatial and temporal evolution of natural water-rock systems; and using isotopic and mineralogical proxies to reconstruct past climates. He also focuses on CO2 sequestration in geologic formations, physical and chemical processes associated with unconventional gas shale systems, the evolution of rock properties in energy-related subsurface formations, and the atomistic- and molecular-level behavior of carbon-bearing aqueous fluids in natural and engineered nanopores. Dr. Cole employs advanced electron microscopy, isotope ratio mass spectrometry, nuclear magnetic resonance, and neutron scattering tools, combined with numerical models, to quantify complex fluid-gas-matrix interactions from the nano- to the macroscale.
Research topics
- Chemistry
- Materials science
- Geology
- Chemical physics
- Mineralogy
Selected publications
Chemical Physics · 2025-02-14 · 3 citations
articleOpen accessMg-MOF-74 is a highly efficient adsorbent for CO 2 . We use molecular simulations to study the effects of disorder in Mg-MOF-74 on the selective adsorption, structure, and dynamics of a CO 2 -CH 4 mixture. Positional disorder is introduced in the adsorbent by separating individual Mg-MOF-74 crystallites via inserting intercrystalline space between them. Rotating a crystallite with respect to others by different extents provides the orientational disorder (OD). Disorder is observed to enhance the adsorption selectivity of CO 2 over CH 4 . The additional adsorption sites available by exposing crystallite surfaces may provide added selectivity for CO 2 . Disorder is found to affect both the translational as well as rotational motion of CO 2 in Mg-MOF-74. This behavior follows a systematic pattern dictated by the interplay of the pore geometry of Mg-MOF-74 and Mg 2+ − CO 2 interactions. Our results provide a guide on how to tailor Mg-MOF-74 adsorption behavior with desired properties by purposeful introduction of disorder. • GCMC simulations: Adsorption of CO 2 – CH 4 Mixture in disordered Mg-MOF-74. • Enhancement in adsorption selectivity of CO 2 over CH 4 by a factor of ∼2 with disorder. • MD Simulations: Structure and Dynamics of CO 2 – CH 4 Mixture in Mg-MOF-74. • Significant influence of disorder on translational motion as well as rotational dynamics. • Interplay of pore geometry of Mg-MOF-74 and Mg 2+ − CO 2 interactions.
Fuels · 2025-02-18
articleOpen accessSenior authorThe current investigation aims to offer fundamental, molecular- to microscopic-level descriptions of methane gas inside natural source clay minerals. Texas montmorillonite (STx-1), Georgia kaolinite (KGa-2), and Ca2+-saturated Texas montmorillonite (Ca-STx-1, Ca-bentonite) were utilized as subsurface model clay minerals for elucidating nano-confinement behaviors of 13C-labeled methane gas. High-pressure magic angle spinning (MAS) nuclear magnetic resonance (NMR) was used to describe the interactions between methane and the clays by varying temperature and pressure. Proton-decoupled 13C-NMR spectra were acquired at 28.2 bar at 307 K, 32.6 bar at 346 K, 56.4 bar at 307 K, 65.1 bar at 346 K, 112.7 bar at 307 K, and 130.3 bar at 346 K. In the pure state, no significant thermal effect on the behavior of methane was observed. However, there was a perceptible variation in the chemical shift position of confined methane in the mixtures with the clays up to 346 K. Conversely, the 13C-NMR chemical shift of methane altered by varying pressure in a pure state, and the mixtures with clays, attributed to the interaction of methane with the clay surfaces or the nanopore network of the clay–silica mixed phase. Pressure-induced shifts in methane peak positions were observed: 0.25 ppm (28.2–56.4 bar) and 0.47 ppm (56.4–112.3 bar) at 307 K. For methane in a montmorillonite mixture, shifts were 0.32 ppm for bulk-like methane and 0.20 ppm for confined methane under similar conditions. At 346 K, increasing pressure from 65.1 to 130.3 bar caused shifts exceeding 0.50 ppm, with bulk-like methane showing a 0.64 ppm shift and confined methane a 0.57 ppm shift. There was only one 13C-NMR methane peak in the mixture with either kaolinite (KGa-2) or Ca-bentonite with line broadening compared to that of pure methane. Still, two peaks were observed in the mixture with STx-1, explained by the imbibition and mobility of methane in the pore network.
2025-01-01
articleRSC Advances · 2025-01-01 · 1 citations
articleOpen accessSenior authorin silicalite is about four times that for hydrogen and 1.5 times that for methane. Adsorption of all gases in pure state as well as the carbon fluids in the mixtures exhibits clear dependence on the ratio of surface area to volume of the pores. Information obtained in this study can guide the design of a future study that recreates the UHS scenario of a cushion gas being pushed on top of hydrogen present in a reservoir.
C – Journal of Carbon Research · 2025-08-01
articleOpen accessSenior authorPorous materials are characterized by the pore surface area (S) and volume (V) accessible to a confined fluid. For mesoporous materials NMR measurements of diffusion are used to assess the S/V ratio, because at short times, only the diffusivity of molecules in the adsorbed layer is affected by confinement and the fractional population of these molecules is proportional to the S/V ratio. For materials with sub-nanometer pores, this might not be true, as the adsorbed layer can encompass the entire pore volume. Here, using molecular simulations, we explore the role played by S and S/V in determining the dynamical behavior of two carbon-bearing fluids—CO2 and ethane—confined in sub-nanometer pores of silica. S and V in a silicalite model representing a sub-nanometer porous material are varied by selectively blocking a part of the pore network by immobile methane molecules. Three classes of adsorbents were thus obtained with either all of the straight (labeled ‘S-major’) or zigzag channels (‘Z-major’) remaining open or a mix of a fraction of both types of channel blocked, resulting in half of the total pore volume being blocked (‘Half’). While the adsorption layers from opposite surfaces overlap, encompassing the entire pore volume for all pores except the intersections, the diffusion coefficient is still found to be reduced at high S/V, especially for CO2, albeit not so strongly as would be expected in the case of wider pores. This is because of the presence of channel intersections that provide a wider pore space with non-overlapping adsorption layers.
2025-11-07
peer-reviewSenior authorSSRN Electronic Journal · 2024-01-01
preprintOpen accessInternational Journal of Hydrogen Energy · 2024-01-27 · 35 citations
articleOpen accessGeological storage of hydrogen, and its retrieval as needed, could play a vital role in the transition from fossil-fuel based energy to clean renewable energy production. Cushion gases, such as carbon dioxide and methane, can be used to maintain the reservoir pressure required to increase the efficiency of injection and extraction processes. Because water is ubiquitous in the subsurface, it can provide additional sealing mechanisms and affect the ability of gases to penetrate porous rocks. Because the interactions among the various gases and the wetting properties in the subsurface affect the sealing capacity of the caprock, they can provide important considerations for the proper design of geological storage and retrieval processes. Molecular dynamics simulations were used to evaluate the effects of varying compositions of cushion gases (CO2 and CH4) on brine-hydrogen-kaolinite clay wettability. Contact angles and liquid–gas interfacial tension were computed for 10% NaCl brines at 323 K and pressures in the range 5–40 MPa. These conditions are representative of underground gas storage. The results showed that, in pure H2, the kaolinite siloxane surface is ‘intermediate wet’, with contact angles ranging from 91° to 106°. At constant temperature and pressure, CO2 and CH4 cause the surface to become less water-wet, yielding larger contact angles. We observed that CO2 led to a more significant increase in contact angles. This suggests that CO2 or CH4 lead to easier recovery of hydrogen. These cushion gases also reduce gas-brine interfacial tensions, with CH4 yielding a less pronounced effect than CO2. Reductions in interfacial tension translate to reduced capillary sealing pressure, which implies that hydrogen can be retrieved at lower pressures. The results presented suggest that the efficiency of a gas used as cushion gas is related to the density difference between the resultant gas mixture and water. At the conditions tested here, CO2 and CH4 are found to reduce the sealing capacity of kaolinite towards hydrogen storage, while they are likely to improve hydrogen recovery. This should be taken into consideration when intermittent hydrogen storage is attempted in geological repositories.
An experimental study of the breakdown of dolomite in H2O at 700 °C, 100 MPa
American Mineralogist · 2024-10-11
articleAbstract The occurrence of periclase in contact-metamorphosed dolomite rock at modest temperature and pressure indicates an infiltration of H2O because of the otherwise high temperature required for the reaction dolomite → periclase + calcite + CO2. We conducted experiments on the breakdown of dolomite in the presence of H2O at 700 °C, 100 MPa. Grains of dolomite, 175–250 μm in radius, were heated for up to 32 days (32 d). Rims of multigrain calcite and periclase formed around dolomite cores, with ∼50% of the dolomite replaced in 32 d. The growth of the rim is similar to that for previous experiments conducted with cores of dolomite rock and follows a square root of time (t) relation. The decrease in dolomite-core radius with t suggests that the rate is controlled by diffusion of CO2 and H2O through the reaction rim. The results can be modeled by the topochemical or “shrinking-core” model, in which the unreacted grain core radius shrinks as r=r0−κt with a kinetic parameter κ of 6.76 ± 0.6 × 10−4 μm2/s (0.0213 mm2/y). The model predicts that dolomite grains up to 2 mm in radius would disappear in <200 y. In a rock undergoing metamorphism at the conditions of the experiments, the reaction zone grows to a width ranging from <2 mm to >800 mm, depending on the radius of the grains in the rock. The porosity grows rapidly, and CO2 is released abundantly at the beginning of the reaction near the leading edge of the periclase isograd. The shrinking-core process occurs as long as the intergranular fluid is H2O rich, requiring a modest minimum flux sufficient to displace the evolved CO2. The common replacement of periclase by brucite observed in nature was not seen in our experiments. Rather, the quench phase was the magnesium-carbonate hydrate nesquehonite, suggesting the brucite forms only in very CO2-poor fluid.
ChemPhysChem · 2024-05-23 · 2 citations
preprintOpen accessAdsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be enhanced by incorporating a hierarchical pore structure. We report grand canonical Monte Carlo (GCMC) simulation results on the adsorption of hydrogen in hierarchical models of silicalite that incorporate 4 nm wide mesopores in addition to the 0.5 nm wide micropores at 298 K, using different force fields to model hydrogen. Our results suggest that incorporating mesopores in silicalite can enhance adsorption by at least 20 % if electrostatic interactions are not included and up to 100 % otherwise. Incorporating electrostatic interactions results in higher adsorption by close to 100 % at lower pressures for hierarchical silicalite whereas for unmodified silicalite, it is less significant at all pressures. Hydroxylating the mesopore surface in hierarchical silicalite results in an enhancement in adsorption at pressures below 1 atm and suppression by up to 20 % at higher pressures. Temperature dependence at selected pressures exhibits expected decrease in adsorption amounts at higher temperatures. These findings can be useful in the engineering, selection, and optimization of nanoporous materials for hydrogen storage.
Recent grants
NIH · $2.2M · 2011
Frequent coauthors
- 51 shared
Gernot Rother
- 46 shared
Lawrence M. Anovitz
- 44 shared
Alberto Striolo
- 38 shared
Siddharth Gautam
The Ohio State University
- 37 shared
David J. Wesolowski
Oak Ridge National Laboratory
- 35 shared
Susan A. Welch
- 30 shared
J. Sheets
- 25 shared
Arne Reykowski
TiVo (United States)
Awards & honors
- Fellow of the Mineralogical Society of America (MSA)
- Fellow of the Geological Society of America (GSA)
- Fellow of the American Association for the Advancement of Sc…
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