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1.
Data Brief ; 45: 108637, 2022 Dec.
Article in English | MEDLINE | ID: mdl-36426031

ABSTRACT

This data article describes the connected pore cluster data from segmented nano-images of rocks related to a geothermal system. The collected samples include two (2) vesicle-amygdaloidal basalt (host rock) and four (4) horizons collected from a siliceous sinter mound (rock precipitated from hot waters). All the samples have undergone computed tomography scanning using a SkyScan 2211 multiscale X-ray nano-CT system (Bruker®), and the slices were analyzed using the Digital Rock Physics (DRP) approach. Pore volume and fluid permeability in the three directions were calculated with scripts of Python (v.3.9) and the visualizations of the 3D models were run with Paraview (v.5.10) software. The petrophysical properties, diagrams, and figures were produced by stacking the 2D projections (8-bit grayscale *.png images format) from the scanning. Raw data (images) were deposited in a repository, which has granted a persistent identifier (Mendeley Data: https://data.mendeley.com/datasets/srpxhpd37p/2). This article provides a study case to handle the data that test the interconnectivity and ability to transport fluids and/or exogenous matter carried during high-flow events in rocks outcropping at the surface level of a geothermal system.

2.
J Mol Model ; 20(5): 2186, 2014 May.
Article in English | MEDLINE | ID: mdl-24781855

ABSTRACT

In this work, the capacity of three different imidazolium-based ionic liquids (ILs) for atmospheric mercury capture has been evaluated. Theoretical calculations using monomer and dimer models of ILs showed that [BMIM]⁺[SCN]⁻ and [BMIM]⁺[Cl]⁻ ionic liquids capture gaseous Hg°, while [BMIM]⁺[PF6]⁻ shows no ability for this purpose. These findings are supported by experimental data obtained using particle induced X-ray emission (PIXE) trace element analysis. Experimental and theoretical infrared data of the ILs were obtained before and after exposure to Hg. In all cases, no displacement of the bands was observed, indicating that the interaction does not significantly affect the force constants of substrate bonds. This suggests that van der Waals forces are the main forces responsible for mercury capture. Since the anion-absorbate is the driving force of the interaction, the largest charge-volume ratio of [Cl]⁻ could explain the higher affinity for mercury sequestration of the [BMIM]⁺[Cl]⁻ salt.


Subject(s)
Atmosphere , Computer Simulation , Environmental Pollutants/chemistry , Imidazoles/chemistry , Mercury/chemistry , Models, Chemical , Models, Molecular , Energy Transfer , Molecular Structure , Quantum Theory , Spectrometry, X-Ray Emission , Spectrophotometry, Infrared , Structure-Activity Relationship , Thiocyanates/chemistry
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