Hydrogen wettability in carbonate reservoirs: Implication for underground hydrogen storage from geochemical perspective

Hydrogen has been considered as a promising renewable source to replace fossil fuels to meet energy demand and achieve net-zero carbon emission target. Underground hydrogen storage attracts more interest as it shows potential to store hydrogen at large-scale safely and economically. Meanwhile, wettability is one of the most important formation parameters which can affect hydrogen injection rate, reproduction efficiency and storage capacity. However, current knowledge is still very limited on how fluid-rock interactions affect formation wettability at in-situ conditions. In this study, we thus performed geochemical modelling to interpret our previous brine contact angle measurements of H₂-brine-calcite system. The calcite surface potential at various temperatures, pressures and salinities was calculated to predict disjoining pressure. Moreover, the surface species concentrations of calcite and organic stearic acid were estimated to characterize calcite-organic acid electrostatic attractions and thus hydrogen wettability. The results of the study showed that increasing temperature increases the disjoining pressure on calcite surface, which intensifies the repulsion force of H₂ against calcite and increases the hydrophilicity. Increasing salinity decreases the disjoining pressure, leading to more H₂-wet and contact angle increment. Besides, increasing stearic acid concentration remarkably strengthens the adhesion force between calcite and organic acid, which leads to more hydrophobic and H₂-wet. In general, the results from geochemical modelling are consistent with experimental observations that decreasing temperature and increasing salinity and organic acid concentration increase water contact angle. This work also demonstrates the importance of involving geochemical modelling on H₂ wettability assessment during underground hydrogen storage.     

Identification of the Primary Factors Determining the Specificity of Human VKORC1 Recognition by Thioredoxin-Fold Proteins

Redox (reduction–oxidation) reactions control many important biological processes in all organisms, both prokaryotes and eukaryotes. This reaction is usually accomplished by canonical disulphide-based pathways involving a donor enzyme that reduces the oxidised cysteine residues of a target protein, resulting in the cleavage of its disulphide bonds. Focusing on human vitamin K epoxide reductase (hVKORC1) as a target and on four redoxins (protein disulphide isomerase (PDI), endoplasmic reticulum oxidoreductase (ERp18), thioredoxin-related transmembrane protein 1 (Tmx1) and thioredoxin-related transmembrane protein 4 (Tmx4)) as the most probable reducers of VKORC1, a comparative in-silico analysis that concentrates on the similarity and divergence of redoxins in their sequence, secondary and tertiary structure, dynamics, intraprotein interactions and composition of the surface exposed to the target is provided. Similarly, hVKORC1 is analysed in its native state, where two pairs of cysteine residues are covalently linked, forming two disulphide bridges, as a target for Trx-fold proteins. Such analysis is used to derive the putative recognition/binding sites on each isolated protein, and PDI is suggested as the most probable hVKORC1 partner. By probing the alternative orientation of PDI with respect to hVKORC1, the functionally related noncovalent complex formed by hVKORC1 and PDI was found, which is proposed to be a first precursor to probe thiol–disulphide exchange reactions between PDI and hVKORC1.     

Exploring Molecular Contacts of MUC1 at CIN85 Binding Interface to Address Future Drug Design Efforts

The modulation of protein-protein interactions (PPIs) by small molecules represents a valuable strategy for pharmacological intervention in several human diseases. In this context, computer-aided drug discovery techniques offer useful resources to predict the network of interactions governing the recognition process between protein partners, thus furnishing relevant information for the design of novel PPI modulators. In this work, we focused our attention on the MUC1-CIN85 complex as a crucial PPI controlling cancer progression and metastasis. MUC1 is a transmembrane glycoprotein whose extracellular domain contains a variable number of tandem repeats (VNTRs) regions that are highly glycosylated in normal cells and under-glycosylated in cancer. The hypo-glycosylation fosters the exposure of the backbone to new interactions with other proteins, such as CIN85, that alter the intracellular signalling in tumour cells. Herein, different computational approaches were combined to investigate the molecular recognition pattern of MUC1-CIN85 PPI thus unveiling new structural information useful for the design of MUC1-CIN85 PPI inhibitors as potential anti-metastatic agents.     

Failure and fragmentation of ceramic target with varying geometric configuration under ballistic impact

The failure and fragmentation of monolithic bare alumina 99.5% ceramic target and energy dissipation of steel 4340 projectile have been studied in a series of ballistic experiments carried out, with the incidence velocities in a range, 122–290 m/s. The velocity drop and energy dissipation increased with incidence velocity for 10 mm thick target with damage zone extended upon the whole area of rear face at higher velocities. The ballistic results obtained with the 10 mm thick target have been compared with the ballistic performance of the 5 mm thick target used in a previous study to explore the effects of target thickness on the failure mechanism. A model for the residual velocity of projectile after perforation of the single layered ceramic target has been developed based on the Lambert Jonas model by using the experimental data available for 5 mm and 10 mm thick alumina 99.5% target against 10.9 mm projectile. The residual velocities and damage patterns were reproduced with a reasonable amount of accuracy by a three-dimensional finite element model developed on commercial ABAQUS/CAE. The effect of obliquity and projectile diameter to target thickness ratio (D/T) on ballistic performance has been determined by the numerical simulation model with impact velocity in a range of 300–500 m/s. A spatial variation of ejected fragments velocity at different time steps was plotted to develop a velocity profile for the ceramic fragments coming out of the target. A semi-empirical model has been proposed for residual velocity after perforation of a monolithic ceramic target, relating to the incidence velocity and projectile diameter to target thickness ratio. The monolithic ceramic targets have been investigated for a comparative assessment of energy dissipation by the ceramic layer to eventually design an efficient front layer of a ceramic based composite armour in future studies.     

Domain reversal and current transport property in BiFeO3 films

The electrical properties and domain reversal in BiFeO₃ ferroelectric films were studied using sandwiched heterostructures and piezoresponse force microscopy. A robust polarization state was observed, combined with a switchable domain pattern and a remanent polarization of approximately 100 μC cm^?2. In addition, domain reversal was explored using scanning probe microscopy. The results show that dipoles could be reversed along the direction of the electric field under a negative tip bias, leading to carrier gathering near the domain walls. The enhanced conductivity near the domain walls was owing to the discontinuous polarization boundary conditions. In addition, typical diode-like current transport properties are sensitive to various temperature conditions, which is attributed to the Schottky barriers at the contact interface. These findings extend the current understanding of domain texture reversal in ferroelectric films and shed light on their potential applications for future ferroelectric random-access memory operations over a wide temperature range.     

A values–beliefs–attitude model of local food consumption: An empirical study in China and Denmark

Consumers’ and policy makers’ interest in local foods is growing. Accordingly, researchers are also increasingly paying attention to the consumption of local foods. Studies have identified preference for local foods as an emergent consumer ideology called “locavorism”, but they have not yet addressed its antecedents or put it into a theoretical context. In addition, extant research provides several insights into local food buying behaviour in developed economies (e.g., USA, UK, Germany, or Italy); however, studies simultaneously conducted in developed and emerging economies are lacking. To address these research gaps, this study develops a conceptual framework with proposed relationships among values, beliefs (locavorism and fresh start mindset), and attitudes towards and intentions to purchase local foods in China and Denmark. We conducted an online survey in China and Denmark that evaluated our constructs with pre-developed multiple-item measures. Using structural equation modelling to test the integrated model, we find that values and long-term orientation are antecedents of consumer beliefs but the influences of values on consumer beliefs differ between collectivistic-dominated China and individualistic-dominated Denmark. Specifically, collectivistic values are significantly and positively related to locavorism in both countries, while individualistic values are strongly linked to locavorism only in Denmark; collectivistic values have no effects on fresh start mindset for the two samples, but individualistic values are significantly and positively related to a fresh start mindset in Denmark. In addition, consumer beliefs are significantly and positively associated with attitudes towards and intentions to buy local foods. Local food marketers can use our findings to target their communications more effectively.     

Energy efficiency of fibre reinforced soil formation at small element scale: Laboratory and numerical investigation

This paper explores the aspects related to the energy consumption for the compaction of unreinforced and fibre reinforced samples fabricated in the laboratory. It is well known that, for a fixed soil density, the addition of fibres invariably results in an increased resistance to compaction. However, similar peak strength properties of a dense unreinforced sample can be obtained using looser granular soil matrices mixed with small quantities of fibres. Based on both experimental and discrete element modelling (DEM) procedures, this paper demonstrates that less compaction energy is required for building loose fibre reinforced sand samples than for denser unreinforced sand samples while both samples show similar peak strength properties. Beyond corroborating the macro-scale experimental observations, the result of the DEM analyses provides an insight into the local micro-scale mechanisms governing the fibre-grain interaction. These assessments focus on the evolution of the void ratio distribution, re-arrangement of soil particles, mobilisation of stresses in the fibres, and the evolution of the fibre orientation distribution during the stages of compaction.     

Applied data science in patient-centric healthcare: Adaptive analytic systems for empowering physicians and patients

We define the emerging research field of applied data science as the knowledge discovery process in which analytic systems are designed and evaluated to improve the daily practices of domain experts. We investigate adaptive analytic systems as a novel research perspective of the three intertwining aspects within the knowledge discovery process in healthcare: domain and data understanding for physician- and patient-centric healthcare, data preprocessing and modelling using natural language processing and (big) data analytic techniques, and model evaluation and knowledge deployment through information infrastructures. We align these knowledge discovery aspects with the design science research steps of problem investigation, treatment design, and treatment validation, respectively. We note that the adaptive component in healthcare system prototypes may translate to data-driven personalisation aspects including personalised medicine. We explore how applied data science for patient-centric healthcare can thus empower physicians and patients to more effectively and efficiently improve healthcare. We propose meta-algorithmic modelling as a solution-oriented design science research framework in alignment with the knowledge discovery process to address the three key dilemmas in the emerging “post-algorithmic era” of data science: depth versus breadth, selection versus configuration, and accuracy versus transparency.     

Three‐dimensional numerical simulations of smooth,asymmetrically roughened,and baffled culverts for upstream passage of small‐bodied fish

Traditional box culvert designs lead to development of high velocity zones in the culvert barrel that often impede upstream migration of fish. Herein, three‐dimensional Reynolds‐averaged Navier‐Stokes (RANS)‐ and Large eddy simulation (LES)‐based computational fluid dynamics (CFDs) simulations were performed to compare the effectiveness of smooth, asymmetrically roughened, and corner‐baffled barrels, in creating low‐velocity zones (LVZs) and providing opportunity for upstream passage of small‐bodied fish. The results revealed distinctive benefits provided by the asymmetrically roughened and corner‐baffled barrels relative to the smooth barrel. Cross‐sectional asymmetry, corners, and obstructions are important factors that contribute to the generation of LVZs conducive to fish passage, albeit contiguity of LVZs is required, particularly for weak swimmers. The study demonstrates the adequacy and effectiveness of CFD models to complement traditional laboratory studies in understanding basic mechanisms beneficial to fish passage and to provide insights into future designs.     

CO2 sequestration by magnesite mineralisation through interaction of Mg-brine and CO2: integrated laboratory experiments and computerised geochemical modelling

ABSTRACT

Several Carbon Capture and Storage (CCS) techniques have been studied including injections of carbon dioxide (CO₂) into the mature and/or depleted hydrocarbon reservoirs and deep saline aquifers. This work aims to test storing CO₂ into the magnesium-rich evaporite strata and also into the stratigraphic intervals containing Mg-rich brines. The test simulates Mg-carbonation of the synthetic solution obtained from the Mg-evaporite mineral, bischofite – both experimentally in the laboratory condition and also through computerised geochemical simulation. The laboratory experiments, which resulted in the crystallisation of anhydrous magnesite, were analysed. The TOUGHREACT^TM, Geochemist’s Workbench^TM (GWB) and PHREEQC^TM software simulated the experiments as computerised geochemical model and tested the results for natural geological conditions. The geochemical simulations successfully demonstrate the immense CCS potential for the Mg-evaporite (as well as the sedimentary strata charged with Mg-evaporitic brine) at their subsurface geological occurrences at elevated pressure-temperature and high salinity.