Regulation-Structured Dynamic Metabolic Model Provides a Potential Mechanism for Delayed Enzyme Response in Denitrification Process

In a recent study of denitrification dynamics in hyporheic zone sediments, we observed a significant time lag (up to several days) in enzymatic response to the changes in substrate concentration. To explore an underlying mechanism and understand the interactive dynamics between enzymes and nutrients, we developed a trait-based model that associates a community’s traits with functional enzymes, instead of typically used species guilds (or functional guilds). This enzyme-based formulation allows to collectively describe biogeochemical functions of microbial communities without directly parameterizing the dynamics of species guilds, therefore being scalable to complex communities. As a key component of modeling, we accounted for microbial regulation occurring through transcriptional and translational processes, the dynamics of which was parameterized based on the temporal profiles of enzyme concentrations measured using a new signature peptide-based method. The simulation results using the resulting model showed several days of a time lag in enzymatic responses as observed in experiments. Further, the model showed that the delayed enzymatic reactions could be primarily controlled by transcriptional responses and that the dynamics of transcripts and enzymes are closely correlated. The developed model can serve as a useful tool for predicting biogeochemical processes in natural environments, either independently or through integration with hydrologic flow simulators

Regulation-Structured Dynamic Metabolic Model Provides a Potential Mechanism for Delayed Enzyme Response in Denitrification Process

In a recent study of denitrification dynamics in hyporheic zone sediments, we observed a significant time lag (up to several days) in enzymatic response to the changes in substrate concentration. To explore an underlying mechanism and understand the interactive dynamics between enzymes and nutrients, we developed a trait-based model that associates a community’s traits with functional enzymes, instead of typically used species guilds (or functional guilds). This enzyme-based formulation allows to collectively describe biogeochemical functions of microbial communities without directly parameterizing the dynamics of species guilds, therefore being scalable to complex communities. As a key component of modeling, we accounted for microbial regulation occurring through transcriptional and translational processes, the dynamics of which was parameterized based on the temporal profiles of enzyme concentrations measured using a new signature peptide-based method. The simulation results using the resulting model showed several days of a time lag in enzymatic responses as observed in experiments. Further, the model showed that the delayed enzymatic reactions could be primarily controlled by transcriptional responses and that the dynamics of transcripts and enzymes are closely correlated. The developed model can serve as a useful tool for predicting biogeochemical processes in natural environments, either independently or through integration with hydrologic flow simulators

Numerical and Experimental Investigations of the Interactions between Hydraulic and Natural Fractures in Shale Formations

Natural fractures (NFs) have been recognized as the dominant factors that increase hydraulic fracture complexity and reservoir productivity. However, the interactions between hydraulic and natural fractures are far from being fully understood. In this study, a two-dimensional numerical model based on the displacement discontinuity method (DDM) has been developed and used to investigate the interaction between hydraulic and pre-existing natural fractures. The inelastic deformation, e.g., stick, slip and separation, of the geologic discontinuities is captured by a special friction joint element called Mohr-Coulomb joint element. The dynamic stress transfer mechanisms between the two fracture systems and the possible location of secondary tensile fracture that reinitiates along the opposite sides of the NF are discussed. Furthermore, the model results are validated by a series of large tri-axial hydraulic fracture (HF) tests. Both experimental and numerical results showed that the displacements and stresses along the NFs are all in highly dynamic changes. When the HF is approaching the NF, the HF tip can exert remote compressional and shear stresses on the NF interface, which results in the debonding of the NF. The location and value of the evoked stress is a function of the far-field horizontal differential stress, inclination angle of the NF, and the net pressure used in fracturing. For a small approaching angle, the stress peak is located farther away from the intersection point, so an offset fracture is more likely to be generated. The cemented strength of the NF also has an important influence on the interaction mechanism. Weakly bonded NF surfaces increase the occurrence of a shear slippage, but for a moderate strength NF, the hybrid failure model with both tensile and shear failures, and conversion may appear

Impacts Analysis of Dual Carbon Target on the Medium- and Long-Term Petroleum Products Demand in China

Petroleum has become a strategic resource to the national economy, and forecasting its demand is a critical step to supporting energy planning and policy-making for carbon reduction. We first conducted a characteristic analysis of end consumption for petroleum products, and the key affecting factors are identified through an extended logarithmic mean Divisia index (LMDI) method. Afterwards, the long-range energy alternatives planning system (LEAP) was adopted to predict the petroleum products demand by considering the potential impacts of different policies on the identified key factors. Through comparative analysis of three scenarios including five sub-scenarios, the findings show that the dual carbon constraints are crucial to petroleum demand control. Under the enforcement of existing carbon peaking policies, the petroleum products demand will peak around 2043 at 731.5 million tons, and the impact of energy intensity-related policies is more significant than that of activity level. However, even if the existing policy efforts are continued, supporting the carbon-neutral target will not be easy. By further strengthening the constraints, the demand will peak around 2027 at 680 million tons, and the abatement contribution will come mainly from industry (manufacturing), construction, and transportation. Additional abatement technologies are necessary for the petroleum industry to achieve carbon neutrality

Single-Crystal Growth of P2-Type Layered Oxides with Increased Exposure of {010} Planes for High-Performance Sodium-Ion Batteries

An increase in the size of single-crystal particles can effectively reduce the interfacial side reactions of layered oxides for sodium-ion batteries at high voltages but may result in sluggish Na+ transport. Herein, single-crystal Na0.66Ni0.26Zn0.07Mn0.67O2 with increased proportions of {010} planes is synthesized by adding low-cost NaCl as the molten salt. With the assistance of a NaCl molten salt, the median diameter (D50) of single-crystal Na0.66Ni0.26Zn0.07Mn0.67O2 increases to 10.46 μm relative to that of the comparison sample without NaCl (6.57 μm). Electrolyte decomposition on the surface of single-crystal Na0.66Ni0.26Zn0.07Mn0.67O2 is considerably suppressed, owing to a decrease in the specific surface area. Moreover, the increased exposure of {010} planes is favorable for improving the Na+ transport kinetics of single-crystal particles. Therefore, at 100 mA g–1, single-crystal Na0.66Ni0.26Zn0.07Mn0.67O2 exhibits a high-capacity retention of 96.6% after 100 cycles, which is considerably greater than that of the comparison sample (86.8%). Moreover, the rate performance of single-crystal Na0.66Ni0.26Zn0.07Mn0.67O2 (average discharge capacity of 81.2 mAh g–1) is superior to that of the comparison sample (average discharge capacity of 61.2 mAh g–1) at 2000 mA g–1. This work provides a new approach for promoting the single-crystal growth of layered oxides for highly stable interfaces at high voltages without compromising Na+ transport kinetics

Supplementary data from: Water Flux Exchange Simulations

The data contains generated pressure, flux and temperature profiles using PFLOTRAN. A 1D model simulating flow and heat transport in the vertical direction was built to generate synthetic temperature, pressure, and flux data. The data were used to develop a computationally efficient surrogate model to infer the flux between a river and the subsurface based on high temporal resolution (5-minute) observations of subsurface pressure and temperature

Regulation-Structured Dynamic Metabolic Model Provides a Potential Mechanism for Delayed Enzyme Response in Denitrification Process

In a recent study of denitrification dynamics in hyporheic zone sediments, we observed a significant time lag (up to several days) in enzymatic response to the changes in substrate concentration. To explore an underlying mechanism and understand the interactive dynamics between enzymes and nutrients, we developed a trait-based model that associates a community’s traits with functional enzymes, instead of typically used species guilds (or functional guilds). This enzyme-based formulation allows to collectively describe biogeochemical functions of microbial communities without directly parameterizing the dynamics of species guilds, therefore being scalable to complex communities. As a key component of modeling, we accounted for microbial regulation occurring through transcriptional and translational processes, the dynamics of which was parameterized based on the temporal profiles of enzyme concentrations measured using a new signature peptide-based method. The simulation results using the resulting model showed several days of a time lag in enzymatic responses as observed in experiments. Further, the model showed that the delayed enzymatic reactions could be primarily controlled by transcriptional responses and that the dynamics of transcripts and enzymes are closely correlated. The developed model can serve as a useful tool for predicting biogeochemical processes in natural environments, either independently or through integration with hydrologic flow simulators

A New Approach to Quantify Shallow Water Hydrologic Exchanges in a Large Regulated River Reach

Hydrologic exchange is a crucial component of the water cycle. The strength of the exchange directly affects the biogeochemical and ecological processes that occur in the hyporheic zone and aquifer from micro to reach scales. Hydrologic exchange fluxes (HEFs) can be quantified using many field measurement approaches, however, in a relatively large river (scale > 103 m), these approaches are limited by site accessibility, the difficulty of performing representative sampling, and the complexity of geomorphologic features and subsurface properties. In rivers regulated by hydroelectric dams, quantifying HEF rates becomes more challenging because of frequent hydropeaking events, featuring hourly to daily variations in flow and river stages created by dam operations. In this study, we developed and validated a new approach based on field measurements to estimate shallow water HEF rates across the river bed along the shoreline of the Columbia River, USA. Vertical thermal profiles measured by self-recording thermistors were combined with time series of hydraulic gradients derived from river stages and inland water levels to estimate the HEF rates. The results suggest that the HEF rates had high spatial and temporal heterogeneities over the riverbed, with predicted flux rates varied from +1 × 10−6 m s−1 to −1.5 × 10−6 m s−1 under different flow conditions

Atomically dispersed Fe-N-P-C complex electrocatalysts for superior oxygen reduction

Development of cost-effective electrocatalysts as an alternative to platinum for oxygen reduction reaction (ORR) is of great significance for boosting the applications of green energy devices such as fuel cells and metal-air batteries. Here we report a nitrogen and phosphorus tri-doped hierarchically porous carbon supported highly cost-effective, efficient and durable Fe single-site electrocatalyst derived from biomass. Combined aberration-corrected HAADF-STEM, XPS and XAFS measurements and theoretical calculations reveal the atomically dispersed Fe-N-P-C-O complex as the dominant active sites for ORR. This work also shows the design principle for enhancing the ORR activity of single Fe site catalysts with higher Fe charge, which can be manipulated by the coordinated structure in the active centre. Theoretical calculations reveal that the main effective sites are singleN-P-O-Fe-O centers, where the associated P-O-Fe bond can significantly lower the stability of strongly adsorbed O* and OH* on the catalytically active sites and thus give rise to enhanced ORR performance. The insights reported here open a new avenue for constructing highly efficient molecule-like heterogeneous catalysts in electrochemical energy technologies