We report the findings of a hackathon focused on exploring the diverse applications of large language models in molecular and materials science.

Permeability estimation from induced polarization (IP) measurements is based on a fundamental premise that the characteristic relaxation time $\tau$ is related to the effective hydraulic radius $r_{\mathrm{eff}}$ controlling fluid flow. The approach requires a reliable estimate of the diffusion coefficient of the ions in the electrical double layer. Others have assumed a value for the diffusion coefficient, or postulated different values for clay versus clay-free rocks. We have examined the link between a widely used single estimate of $\tau$ and $r_{\mathrm{eff}}$ for an extensive database of sandstone samples, in which mercury porosimetry data confirm that $r_{\mathrm{eff}}$ is reliably determined from a modification of the Hagen-Poiseuille equation assuming that the electrical tortuosity is equal to the hydraulic tortuosity. Our database does not support the existence of one or two distinct representative diffusion coefficients but instead demonstrates strong evidence for six orders of magnitude of variation in an apparent diffusion coefficient that is well-correlated with $r_{\mathrm{eff}}$ and the specific surface area per unit pore volume $S_{\mathrm{por}}$. Two scenarios can explain our findings: (1) the length scale defined by $\tau$ is not equal to $r_{\mathrm{eff}}$ and is likely much longer due to the control of pore-surface roughness or (2) the range of diffusion coefficients is large and likely determined by the relative proportions of the different minerals (e.g., silica and clays) making up the rock. In either case, the estimation of $r_{\mathrm{eff}}$ (and hence permeability) is inherently uncertain from a single characteristic IP relaxation time as considered in this study.

Building stones are porous media and they can deteriorate through moisture ingress and secondary damage such as crystallization of soluble salts. Not only is this due to the increasing number of flood events in the past years but also structural damages of houses from activity such as leakage or rising moisture (groundwater) are the main causes. The potential benefit of several nondestructive testing methods to assess water damage in building stone has been studied in a field-scale experiment. Three testing walls made of fired clay brick, sandstone, and spongilite were flooded and their drying behavior monitored using infrared thermography, complex resistivity, ground penetrating radar, and ultrasonics. The results were compared to the average moisture content determined by gravimetric weighing of the specimens. Qualitatively, the results of the different nondestructive testing methods matched well. But in terms of quantitative data, some scatter was observed and the results should be viewed with care. Co...

The relaxation phenomena observed in the electrical low-frequency range (approximately 1 MHz–10 kHz) of natural porous media such as sandstones are often assumed to be directly related to the dominant (modal) pore throat sizes measured, for instance, with mercury intrusion porosimetry. Attempts to establish a universally valid relationship between pore size and peak spectral induced polarization (SIP) relaxation time have failed, considering sandstones from very different origins and featuring great variations in textural and chemical compositions as well as in geometric pore space properties. In addition working with characteristic relaxation times determined in Cole-Cole or Debye decomposition fits to build the relationship have not been successful. In particular, samples with narrow pore throats are often characterized by long SIP relaxation times corresponding to long “characteristic length scales” in these media, assuming that the diffusion coefficients along the electrical double layer were constant. Based on these observations, three different types of SIP relaxation can be distinguished. We have developed a new way of assessing complex pore spaces of very different sandstones in a multimethodical approach to combine the benefits of mercury intrusion porosimetry, micro-computed tomography, and nuclear magnetic resonance. In this way, we achieve much deeper insight into the pore space due to the different resolutions and sensitivities of the applied methods to pore constrictions (throats) and wide pores (pore bodies). We experimentally quantify pore aspect ratios and volume distributions within the two pore regions. We clearly observe systematic differences between three SIP relaxation types identified previously, and we can attribute the SIP peak relaxation times to measured characteristic length scales within our materials. We highlight selected results for a total of nine sandstones. It seems that SIP relaxation behavior depends on the size difference of the narrow pore throats to the wide pore bodies, which increases from SIP type 1 to type 3.

NMR is becoming increasingly popular for the investigation of building materials as it is a non-invasive technology that does not require any sample preparation nor causes damage to the material. Depending on the specific application it can offer insights into properties like porosity and spatial saturation degree as well as pore structure. Moreover it enables the determination of moisture transport properties and the (re-)distribution of internal moisture into different reservoirs or chemical phases upon damage and curing. However, as yet most investigations were carried out using devices originally either designed for geophysical applications or the analysis of rather homogeneous small scale (< 10 mL) samples. This paper describes the capabilities of an NMR tomograph, which has been specifically optimized for the investigation of larger, heterogeneous building material samples (diameters of up to 72 mm, length of up to 700 mm) with a high flexibility due to interchangeable coils allowing for a high SNR and short echo times (50–80 μs).