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Results for “Screening rule of capture”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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Minimizing exposure to legacy wells and avoiding conflict between storage projects: Exploring area of review as a screening tool

Elevated pressure from large-volume injection is a key driver of risk and project cost. If transmissive features (e.g., non-isolating wells or fracture systems) are present, increased injection-zone pressure can drive fluids from depth toward protected freshwater resources. In US Carbon Capture and Storage (CCS) law, the area at risk is known as the Area of Review (AoR). The size and number of potentially transmissive features to be evaluated and possibly remediated or managed is a function of the size and location of the AoR. The size of the AoR depends on several variables, including properties of the injection zone, properties of protected resources, and injection rate and duration. Evaluation of the intersection of these variables across a portfolio of sites highlights the injection zone depth and boundary conditions as top-level controls. Deep injection, use of multiple stacked injection zones, reduced injection rate and choice of injection well location can all be used to minimize AoR and the number of potentially transmissive features within it. Here, we introduce the concept of pressure space (defined as connected pore volume times pressure) as the key subsurface commodity for CO 2 storage and we suggest that it forms a more robust basis for leasing and regulation than pore space alone.

58 GEOSCIENCES↗

Relativistic nonorthogonal configuration interaction: application to L 2,3 -edge X-ray spectroscopy

In this article, we develop a relativistic exact-two-component nonorthogonal configuration interaction (X2C-NOCI) for computing L-edge X-ray spectra. This article to our knowledge is the first time NOCI has been used for relativistic wave functions. A set of molecular complexes, including SF 6 , SiCl 4 and [FeCl 6 ] 3– , are used to demonstrate the accuracy and computational scaling of the X2C-NOCI method. Here, our results suggest that X2C-NOCI is able to satisfactorily capture the main features of the L 2,3 -edge X-ray absorption spectra. Excitations from the core require a large amount of orbital relaxation to yield reasonable energies and X2C-NOCI allows us to treat orbital optimization explicitly. However, the cost of computing the nonorthogonal coupling is higher than in conventional CI. Here, we propose an improved integral screening using overlap-scaled density combined with a continuous measure of the generalized Slater–Condon rules that allows us to estimate if an element is zero before attempting a two-electron integral contraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗