N influences on CH accumulation and displacement in shale by molecular dynamics.

N is generally employed as a displacement agent to enhance gas recovery in shale gas-bearing reservoirs. However, the primary displacement mechanism in the subsurface still needs to be clarified due to the characteristics of shale reservoirs with low porosity and abundant nanopores. This study employs the Molecular Dynamics (MD) simulation method to investigate the effects of N on the CH accumulation and displacement processes by adopting practical conditions in the subsurface environment.

Electrocatalytic and Photocatalytic N Fixation Using Carbon Catalysts.

Carbon catalysts have shown promise as an alternative to the currently available energy-intensive approaches for nitrogen fixation (NF) to urea, NH, or related nitrogenous compounds. The primary challenges for NF are the natural inertia of nitrogenous molecules and the competitive hydrogen evolution reaction (HER). Recently, carbon-based materials have made significant progress due to their tunable electronic structure and ease of defect formation.

An investigation of CO generation path upon loading coal from perspective of macromolecular simulation.

CO is a hazardous and pollutant gas that can be produced in many scenarios of coal-related operations. The study mainly investigated CO production process and mechanism when coal is subject to external forces. The effects of coal type, particle size, temperature, and inlet atmosphere on CO production from coal body fragmentation were investigated through coal loading experiments.

Water Injection Into Coal Seams for Outburst Prevention: The Coupling Effect of Gas Displacement and Desorption Inhibition.

Gassy coal seams generally have low permeability and dry coal bodies, which are susceptible to coal and gas outburst hazards in the process of mining. Water injection into coal seams can significantly alter the gas release rate and flow behavior. However, water has dual effects on coal seams: gas displacement and water-locking, and the coupling mechanism of these two effects is not clear in the whole process of coal seam water injection.

The role of water bridge on gas adsorption and transportation mechanisms in organic shale.

This work introduces and discusses the impacts of the water bridge on gas adsorption and diffusion behaviors in a shale gas-bearing formation. The density distribution of the water bridge has been analyzed in micropores and meso-slit by molecular dynamics. Na and Cl have been introduced into the system to mimic a practical encroachment environment and compared with pure water to probe the deviation in water bridge distribution.

Giant Effect of CO Injection on Multiphase Fluid Adsorption and Shale Gas Production: Evidence from Molecular Dynamics.

Carbon dioxide (CO) injection in unconventional gas-bearing shale reservoirs is a promising method for enhancing methane recovery efficiency and mitigating greenhouse gas emissions. The majority of methane is adsorbed within the micropores and nanopores (≤50 nm) of shale, which possess extensive surface areas and abundant adsorption sites for the sequestration system. To comprehensively discover the underlying mechanism of enhanced gas recovery (EGR) through CO injection, molecular dynamics (MD) provides a promising way for establishing the shale models to address the multiphase, multicomponent fluid flow behaviors in shale nanopores.

Deciphering immunodiffusion: In silico optimization for faster protein diagnostics.

Immunodiffusion tests offer a simple yet powerful method for detecting protein antigens, but their long assay times hinder clinical utility. We unveil the complex interplay of parameters governing this process using finite element simulations. By meticulously validating our model against real-world data, we elucidate how initial concentrations and diffusivities of antigen and antibody shape the intensity, size, and formation time of the precipitin ring.

Dynamics of carbon sequestration in vegetation affected by large-scale surface coal mining and subsequent restoration.

Surface coal development activities include mining and ecological restoration, which significantly impact regional carbon sinks. Quantifying the dynamic impacts on carbon sequestration in vegetation (VCS) during coal development activities has been challenging. Here, we provided a novel approach to assess the dynamics of VCS affected by large-scale surface coal mining and subsequent restoration.

In situ characterization of heterogeneous surface wetting in porous materials.

The performance of nano- and micro-porous materials in capturing and releasing fluids, such as during CO geo-storage and water/gas removal in fuel cells and electrolyzers, is determined by their wettability in contact with the solid. However, accurately characterizing wettability is challenging due to spatial variations in dynamic forces, chemical heterogeneity, and surface roughness. In situ measurements can potentially measure wettability locally as a contact angle - the angle a denser phase (e.

Positron emission tomography dataset of [C]carbon dioxide storage in coal for geo-sequestration application.

Positron Emission Tomography (PET) imaging has demonstrated its capability in providing time-lapse fluid flow visualisation for improving the understanding of flow properties of geologic media. To investigate the process of CO geo-sequestration using PET imaging technology, [C]CO is the most optimal and direct radiotracer. However, it has not been extensively used due to the short half-life of Carbon-11 (20.

Industrial application of microbubble generation methods for recovering fine particles through froth flotation: A review of the state-of-the-art and perspectives.

The depletion of high-grade and coarse-grain ores has led to an increasing demand for the development of efficient separation technologies for low-grade and fine-grain ores. However, conventional froth flotation techniques are not adequate to efficiently recover fine and ultrafine particles (typically <10-15 μm) due to the low collision probability between these particles and the relatively large bubbles used in the process. The introduction of microbubbles has shown promise in enhancing particle recovery, making it a subject of significant interest.

Effect of type of ion and temperature on fines migration induced by mineral reactions during water injection into carbonate rocks.

Managed aquifer recharge is a water storage and recovery method. However, fines migration during water injection can significantly affect formation permeability. Several studies have analyzed fines migration in sandstone and soil samples, but few studies have investigated fines migration in carbonate rocks.

Assessment of long-term large deformation in deep roadways due to roof fracturing impact loading.

The rock mass around deep roadways has obvious creep characteristics in high-stress environments. Meanwhile, the cyclic impact load induced by roof fracturing also causes dynamic damage to the surrounding rock, leading to long-term large deformation. This paper examined the rock mass deformation mechanism around deep roadways based on the theory of rock creep perturbation effect considering perturbation sensitive zone.

Large-scale physically accurate modelling of real proton exchange membrane fuel cell with deep learning.

Proton exchange membrane fuel cells, consuming hydrogen and oxygen to generate clean electricity and water, suffer acute liquid water challenges. Accurate liquid water modelling is inherently challenging due to the multi-phase, multi-component, reactive dynamics within multi-scale, multi-layered porous media. In addition, currently inadequate imaging and modelling capabilities are limiting simulations to small areas (<1 mm) or simplified architectures.

Investigation of the Temperature Dependence of the Chemical-Mechanical Properties of the Wufeng-Longmaxi Shale.

Shale rocks have been widely investigated to evaluate the productivity of oil/gas. The high temperature generated by the explosive fracturing to stimulate the gas reservoir has a significant impact on the chemical-mechanical properties of shale rocks. Pioneering works have been carried out at temperatures below 500 °C, but little has been done to quantify the correlation between the chemical and mechanical properties of shale at temperatures above 500 °C.

Liquid metal synthesis solvents for metallic crystals.

In nature, snowflake ice crystals arrange themselves into diverse symmetrical six-sided structures. We show an analogy of this when zinc (Zn) dissolves and crystallizes in liquid gallium (Ga). The low-melting-temperature Ga is used as a "metallic solvent" to synthesize a range of flake-like Zn crystals.

Tuning the intentional corona of cerium oxide nanoparticles to promote angiogenesis via fibroblast growth factor 2 signalling.

Inadequate angiogenesis is a hallmark of conditions including cardiovascular diseases, stroke and chronic diabetic wounds, which exhibit tissue ischaemia ensuring that therapeutic strategies to promote angiogenesis are of great interest. However, many angiogenic treatments involve the delivery of growth factors which have limited clinical success due to poor stability, high manufacturing cost and poor efficacy. Cerium oxide nanoparticles (nanoceria) can either promote or inhibit angiogenesis depending on their surface corona chemistry.

Survey of Collision Avoidance Systems for Underground Mines: Sensing Protocols.

With the growing number of unintentional interactions occurring in underground mines, Collision Avoidance System (CAS) establishment and maintenance has become an urgent need for mining industries to enhance their risk profile and improve construction safety. Usually, most collision accidents can be divided into three different categories in line with the involved participants and infrastructure condition. The accidents pose a great risk of financial cost to mining companies and even cause casualties.

A novel integrated MADM method for design concept evaluation.

Design concept evaluation plays a significant role in new product development. Rough set based methods are regarded as effective evaluation techniques when facing a vague and uncertain environment and are widely used in product research and development. This paper proposed an improved rough-TOPSIS method, which aims to reduce the imprecision of design concept evaluation in two ways.

Modeling Molecular Interactions with Wetting and Non-Wetting Rock Surfaces by Combining Electron Paramagnetic Resonance and NMR Relaxometry.

Three types of natural rocks─Bentheimer and Berea sandstones, as well as Liège Chalk─have been aged by immersion in a bitumen solution for extended periods of time in two steps, changing the surface conditions from water-wet to oil-wet. NMR relaxation dispersion measurements were carried out on water and oil constituents, with saturated and aromatic molecules considered individually. In order to separate the different relaxation mechanisms discussed in the literature, H and F relaxation times were compared to H for fully deuterated liquids: while H relaxes predominantly by quadrupolar coupling, which is an intramolecular process, the remaining nuclei relax by dipolar coupling, which potentially consists of intra- and intermolecular contributions.

Contribution of physical factors to handpump borehole functionality in Africa.

Handpumps are the main water supply for rural communities across sub-Saharan Africa. However, studies show that >25 % of handpumps are non-functional at any time. We present results from a systematic field study of handpump borehole functionality.

Effective immobilization of geogenic As and Pb in excavated marine sedimentary material by magnesia under wet-dry cycle, freeze-thaw cycle, and anaerobic exposure scenarios.

Massive amounts of marine sedimentary materials with geogenic heavy metal(loids) are excavated by the subsurface construction projects and then exposed to weathering conditions, which pose potential threats to the environment. In the present study, 2 % magnesia (MgO) was applied to immobilize geogenic arsenic (As) and lead (Pb) in excavated marine sedimentary material. To better evaluate the immobilization efficiency under different environmental scenarios, the untreated and amended solids were subjected to wet-dry cycles, freeze-thaw cycles, and anaerobic incubation until 49 days.

In Situ Measurements of Domestic Water Quality and Health Risks by Elevated Concentration of Heavy Metals and Metalloids Using Monte Carlo and MLGI Methods.

The domestic water (DW) quality of an island province in the Philippines that experienced two major mining disasters in the 1990s was assessed and evaluated in 2021 utilizing the heavy metals pollution index (MPI), Nemerow's pollution index (NPI), and the total carcinogenic risk (TCR) index. The island province sources its DW supply from groundwater (GW), surface water (SW), tap water (TP), and water refilling stations (WRS). This DW supply is used for drinking and cooking by the population.