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At least 379 records · Page 21

On alpha-particle transport in inertial fusion

Analytical theory and models of inertial fusion implosion use parameterized microphysics models. In this paper, we consider the DT alpha-particle transport, and report new parameterizations of the range, heating efficacy, and energy partition using modern stopping-power theory. Here, our resulting heating efficacy is lower than previously published results, which reduces the temperature and pressure generated by a dynamic implosion hot-spot evolution model, and shifts the burning-plasma regime boundary slightly farther from current experimental results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Tropical dry forest response to nutrient fertilization: a model validation and sensitivity analysis

Abstract. Soil nutrients, especially nitrogen (N) and phosphorus (P), regulate plant growth and hence influence carbon fluxes between the land surface and atmosphere. However, how forests adjust biomass partitioning to leaves, wood, and fine roots in response to N and/or P fertilization remains puzzling. Recent work in tropical forests suggests that trees increase fine root production under P fertilization, but it is unclear whether mechanistic models can reproduce this dynamic. In order to better understand mechanisms governing nutrient effects on plant allocation and improve models, we used the nutrient-enabled ED2 model to simulate a fertilization experiment being conducted in a secondary tropical dry forest in Costa Rica. We evaluated how different allocation parameterizations affected model performance. These parameterizations prescribed a linear relationship between relative allocation to fine roots and soil P concentrations. The slope of the linear relationship was allowed to be positive, negative, or zero. Some parameterizations realistically simulated leaf, wood, and fine root production, and these parameterizations all assumed a positive relationship between relative allocation to fine roots and soil P concentration. Model simulations of a 30-year timeframe indicated strong sensitivity to parameterization and fertilization treatment. Without P fertilization, the simulated aboveground biomass (AGB) accumulation was insensitive to the parameterization. With P fertilization, the model was highly sensitive to the parameterization and the greatest AGB accumulation occurred when relative allocation to fine roots was independent of soil P. Our study demonstrates the need for simultaneous measurements of leaf, wood, and fine root production in nutrient fertilization experiments and for longer-term experiments. Models that do not accurately represent allocation to fine roots may be highly biased in their simulations of AGB, especially on multi-decadal timescales.

Environmental Sciences & Ecology↗

Machine learning based approach to predict ductile damage model parameters for polycrystalline metals

Damage models for ductile materials typically need to be parameterized, often with the appropriate parameters changing for a given material depending on the loading conditions. This can make parameterizing these models computationally expensive, since an inverse problem must be solved for each loading condition. Using standard inverse modeling techniques typically requires hundreds or thousands of high-fidelity computer simulations to estimate the optimal parameters. Additionally, the time of a human expert is required to set up the inverse model. Machine learning has recently emerged as an alternative approach to inverse modeling in these settings, where the machine learning model is trained in an offline manner and new parameters can be quickly generated on the fly, after training is complete. Here, this work utilizes such a workflow to enable the rapid parameterization of a ductile damage model called TEPLA with a machine learning inverse model. The machine learning model can efficiently estimate the model parameters much faster, as compared to previously employed methods, such as Bayesian calibration. The results demonstrate good accuracy on a synthetic test dataset and is validated against experimental data.

36 MATERIALS SCIENCE↗

Towards improved parameterization of a macroscale hydrologic model in a discontinuous permafrost boreal forest ecosystem

Modeling hydrological processes in the Alaskan sub-arctic is challenging because of the extreme spatial heterogeneity in soil properties and vegetation communities. Nevertheless, modeling and predicting hydrological processes is critical in this region due to its vulnerability to the effects of climate change. Coarse-spatial-resolution datasets used in land surface modeling pose a new challenge in simulating the spatially distributed and basin-integrated processes since these datasets do not adequately represent the small-scale hydrological, thermal, and ecological heterogeneity. The goal of this study is to improve the prediction capacity of mesoscale to large-scale hydrological models by introducing a small-scale parameterization scheme, which better represents the spatial heterogeneity of soil properties and vegetation cover in the Alaskan sub-arctic. The small-scale parameterization schemes are derived from observations and a sub-grid parameterization method in the two contrasting sub-basins of the Caribou Poker Creek Research Watershed (CPCRW) in Interior Alaska: one nearly permafrost-free (LowP) sub-basin and one permafrost-dominated (HighP) sub-basin. The sub-grid parameterization method used in the small-scale parameterization scheme is derived from the watershed topography. We found that observed soil thermal and hydraulic properties – including the distribution of permafrost and vegetation cover heterogeneity – are better represented in the sub-grid parameterization method than the coarse-resolution datasets. Parameters derived from the coarse-resolution datasets and from the sub-grid parameterization method are implemented into the variable infiltration capacity (VIC) mesoscale hydrological model to simulate runoff, evapotranspiration (ET), and soil moisture in the two sub-basins of the CPCRW. Simulated hydrographs based on the small-scale parameterization capture most of the peak and low flows, with similar accuracy in both sub-basins, compared to simulated hydrographs based on the coarse-resolution datasets. On average, the small-scale parameterization scheme improves the total runoff simulation by up to 50 % in the LowP sub-basin and by up to 10 % in the HighP sub-basin from the large-scale parameterization. This study shows that the proposed sub-grid parameterization method can be used to improve the performance of mesoscale hydrological models in the Alaskan sub-arctic watersheds.

54 ENVIRONMENTAL SCIENCES↗

Elucidating size effects on the yield strength of single-crystal Cu via the Richtmyer–Meshkov instability

Capturing the dynamic response of a material under high strain-rate deformation often demands challenging and time consuming experimental effort. While shock hydrodynamic simulation methods can aid in this area, a priori characterizations of the material strength under shock loading and spall failure are needed in order to parameterize constitutive models needed for these computational tools. Moreover, parameterizations of strain-rate-dependent strength models are needed to capture the full suite of Richtmyer–Meshkov instability (RMI) behavior of shock compressed metals, creating an unrealistic demand for these training data solely on experiments. Herein, we sweep a large range of geometric, crystallographic, and shock conditions within molecular dynamics (MD) simulations and demonstrate the breadth of RMI in Cu that can be captured from the atomic scale. In this work, yield strength measurements from jetted and arrested material from a sinusoidal surface perturbation were quantified as Y RMI = 0.787 ± 0.374 GPa, higher than strain-rate-independent models used in experimentally matched hydrodynamic simulations. Defect-free, single-crystal Cu samples used in MD will overestimate Y RMI , but the drastic scale difference between experiment and MD is highlighted by high confidence neighborhood clustering predictions of RMI characterizations, yielding incorrect classifications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Investigation of Aerosol Indirect Effects using a Cumulus Microphysics Parameterization in a Regional Climate Model

A new Zhang and McFarlane (ZM) cumulus scheme includes a two-moment cloud microphysics parameterization for convective clouds. This allows aerosol effects to be investigated more comprehensively by linking aerosols with microphysical processes in both stratiform clouds that are explicitly resolved and convective clouds that are parameterized in climate models. This new scheme is implemented in the Weather Research and Forecasting (WRF) model, which is coupled with the physics and aerosol packages from the Community Atmospheric Model version 5 (CAM5). A test case of July 2008 during the East Asian summer monsoon is selected to evaluate the performance of the new ZM scheme and to investigate aerosol effects on monsoon precipitation. The precipitation and radiative fluxes simulated by the new ZM scheme show a better agreement with observations compared to simulations with the original ZM scheme that does not include convective cloud microphysics and aerosol convective cloud interactions. Detailed analysis suggests that an increase in detrained cloud water and ice mass by the new ZM scheme is responsible for this improvement. To investigate precipitation response to increased anthropogenic aerosols, a sensitivity experiment is performed that mimics a clean environment by reducing the primary aerosols and anthropogenic emissions to 30% of that used in the control simulation of a polluted environment. The simulated surface precipitation is reduced by 9.8% from clean to polluted environment and the reduction is less significant when microphysics processes are excluded from the cumulus clouds. Ensemble experiments with ten members under each condition (i.e., clean and polluted) indicate similar response of the monsoon precipitation to increasing aerosols.

aerosol indirect effects↗

Anthropogenic influences on major tropical cyclone events

There is no consensus on whether climate change has yet affected the statistics of tropical cyclones, owing to their large natural variability and the limited period of consistent observations. In addition, projections of future tropical cyclone activity are uncertain, because they often rely on coarse-resolution climate models that parameterize convection and hence have difficulty in directly representing tropical cyclones. Here we used convection-permitting regional climate model simulations to investigate whether and how recent destructive tropical cyclones would change if these events had occurred in pre-industrial and in future climates. We found that, relative to pre-industrial conditions, climate change so far has enhanced the average and extreme rainfall of hurricanes Katrina, Irma and Maria, but did not change tropical cyclone wind-speed intensity. In addition, future anthropogenic warming would robustly increase the wind speed and rainfall of 11 of 13 intense tropical cyclones (of 15 events sampled globally). Additional regional climate model simulations suggest that convective parameterization introduces minimal uncertainty into the sign of projected changes in tropical cyclone intensity and rainfall, which allows us to have confidence in projections from global models with parameterized convection and resolution fine enough to include tropical cyclones.

54 ENVIRONMENTAL SCIENCES↗

Improving representation of convective transport for scale‐aware parameterization: 2. Analysis of cloud‐resolving model simulations

Abstract Following Part I, in which 3‐D cloud‐resolving model (CRM) simulations of a squall line and mesoscale convective complex in the midlatitude continental and the tropical regions are conducted and evaluated, we examine the scale dependence of eddy transport of water vapor, evaluate different eddy transport formulations, and improve the representation of convective transport across all scales by proposing a new formulation that more accurately represents the CRM‐calculated eddy flux. CRM results show that there are strong grid‐spacing dependencies of updraft and downdraft fractions regardless of altitudes, cloud life stage, and geographical location. As for the eddy transport of water vapor, updraft eddy flux is a major contributor to total eddy flux in the lower and middle troposphere. However, downdraft eddy transport can be as large as updraft eddy transport in the lower atmosphere especially at the mature stage of midlatitude continental convection. We show that the single‐updraft approach significantly underestimates updraft eddy transport of water vapor because it fails to account for the large internal variability of updrafts, while a single downdraft represents the downdraft eddy transport of water vapor well. We find that using as few as three updrafts can account for the internal variability of updrafts well. Based on the evaluation with the CRM simulated data, we recommend a simplified eddy transport formulation that considers three updrafts and one downdraft. Such formulation is similar to the conventional one but much more accurately represents CRM‐simulated eddy flux across all grid scales.

Liu, Yi‐Chin↗

Sensitivity of Simulated Deep Convection to a Stochastic Ice Microphysics Framework

Ice microphysics parameterizations in models must make major simplifications relative to observations, typically employing empirical relationships to represent average functional properties of particles. However, previous studies have established that ice particle properties vary even in similar cloud types and thermodynamic environments, and it remains unclear how this so-called “natural variability” impacts simulated deep convection. This uncertainty is addressed by implementing a stochastic framework into the Predicted Particle Properties microphysics scheme in the Weather Research and Forecasting model. The approach stochastically varies the coefficients of the mass-size (m-D) relationship (m=aD b ) for unrimed and partially rimed ice. Using guidance from aircraft in situ measurements obtained during the Midlatitude Continental Convective Clouds Experiment (MC3E), the scheme samples from distributions of the prefactor (a) and the exponent (b) of the m-D relationship. Simulations of two MC3E deep convective cases indicate that the stochastic m-D scheme produces considerable variability of anvil cirrus cloud optical depth (τ) distributions, even for the same ice water path (IWP). Thus, the stochastic scheme produces variable cloud radiative forcing that is independent of IWP. This τ-IWP relationship variability is nonexistent using the deterministic m-D ensemble. Additional sensitivity tests are performed in which the fallspeed-size relationship (V=cD d ) is stochastically varied, resulting in variable precipitation amounts and rain rate distributions. Results are presented in the context of satellite and precipitation observations and include comparison with other ensemble configurations using perturbed initial and lateral boundary conditions and small-amplitude noise added to the potential temperature field.

54 ENVIRONMENTAL SCIENCES↗

Effect of the Grell-Freitas Deep Convection Scheme in Quasi-Uniform and Variable-Resolution Aquaplanet CAM Simulations

The Grell-Freitas deep convection scheme (GF) has been implemented in the Community Atmosphere Model (CAM) with the nonhydrostatic Model for Prediction Across Scales (MPAS) dynamical core. Aquaplanet simulations have been performed with a global quasi-uniform resolution mesh with ~120 km grid spacing and a variable resolution mesh employing a circular refined region with ~30 km grid spacing centering at the equator and ~120 km elsewhere. GF produces overall patterns of the general circulations comparable to those of other aquaplanet experiments, including those produced using the default Zhang-McFarlane convection scheme (ZM) in CAM Version 5.4. GF alleviates the overestimated occurrence of weak intensity precipitation characteristic of ZM due to GF’s different closure methods and deep-convection trigger conditions. Compared to ZM, the GF characteristics of the equatorial Kelvin waves are closer to observations. GF also better simulates precipitation at variable resolution, with no unrealistic wave distortion by the refinement. Overall, GF shows less sensitivity of convective precipitation and heating/moistening tendencies to changes in horizontal resolution compared to ZM. However, vertically-overlapped total cloud fraction simulated with GF in the tropics is more sensitive to the resolution than ZM due to the larger resolution-sensitivity of high-level cloud fraction in the tropics.

54 ENVIRONMENTAL SCIENCES↗

Overcoming ammonia synthesis scaling relations with plasma-enabled catalysis

Correlations between the energies of elementary steps limit the rates of thermally catalysed reactions at surfaces. Here, we show how these limitations can be circumvented in ammonia synthesis by coupling catalysts to a non-thermal plasma. We postulate that plasma-induced vibrational excitations in N 2 decrease dissociation barriers without influencing subsequent reaction steps. We develop a density-functional-theory-based microkinetic model to incorporate this effect, and parameterize the model using N 2 vibrational excitations observed in a dielectric-barrier-discharge plasma. We predict plasma enhancement to be particularly great on metals that bind nitrogen too weakly to be active thermally. Ammonia synthesis rates observed in a dielectric-barrier-discharge plasma reactor are consistent with predicted enhancements and predicted changes in the optimal metal catalyst. The results provide guidance for optimizing catalysts for application with plasmas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Soil Respiration Responses to Throughfall Exclusion Are Decoupled From Changes in Soil Moisture for Four Tropical Forests, Suggesting Processes for Ecosystem Models

Abstract Climatic drying is predicted for many tropical forests yet models remain poorly parameterized for these ecosystems, hampering predictions of forest‐climate interactions. We applied an integrated model–experiment approach, parameterizing an ecosystem model with tropical forest observational data and comparing model predictions to a field drying manipulation. We hypothesized that drying suppresses soil CO 2 fluxes (i.e., respiration) in relatively dry tropical forests but increases CO 2 fluxes in wetter tropical forests by alleviating anaerobiosis. We measured soil CO 2 fluxes during wet‐dry cycles from 2015 to 2022 in four Panamanian forests that vary in rainfall and soil fertility. Measured soil CO 2 fluxes declined in the dry season and peaked in the early wet season ahead of peak soil moisture, resulting in lower soil moisture optima for respiration than previously modeled. We then parameterized the model using field data and the new moisture‐respiration response functions. The updated model predicted increased soil CO 2 fluxes with drying in wetter and fertile forests and suppressed fluxes in drier, infertile forests. In contrast to model predictions, a chronic throughfall exclusion experiment initially suppressed soil respiration across forests, with sustained suppression for four years in the wettest forest only (−28% ± 4% during the dry season). In the fertile forest, drying eventually elevated CO 2 fluxes over this period (+75% ± 28% during the late wet season). The unexpected negative drying effect in the wettest, infertile forest could have resulted from reduced vertical flushing of nutrients into soils. Including hydro‐nutrient interactions in ecosystem models could improve predictions of tropical forest‐climate feedbacks.

54 ENVIRONMENTAL SCIENCES↗

Thermo4PFM: Facilitating Phase-field simulations of alloys with thermodynamic driving forces

Phase-field modeling is a popular front-tracking approach used to model solidification. Its time-evolution equations are often coupled to alloy composition and/or thermal diffusion in high-resolution multiphysics approaches. Materials thermodynamic properties tabulated in CALPHAD databases can be used for phase-field modeling to parameterize bulk energies of alloys. In addition, they can be naturally integrated into models such as the Kim-Kim-Suzuki (KKS) model where driving forces depend on the differences between chemical potentials of co-existing phases. In that case, a small system of coupled nonlinear equations needs to be solved at every point in space where the phase-field order parameter is to be updated and evolved in time. Here we present Thermo4PFM, a solver for the KKS equations for binary and ternary alloys, with two or three phases, and parameterized with CALPHAD models. Thermo4PFM is open source, written in C++, and can take advantage of Graphics Processing Units (GPU) accelerators. Using OpenMP offload capabilities for C++ classes, an excellent performance is demonstrated on GPU using the LLVM compiler. CALPHAD data is read from simple JSON files using an open source parser from the boost library.

36 MATERIALS SCIENCE↗

Parameterization of vacancy production rate in phase-field models of fission gas bubble evolution in nuclear fuel

Phase-field modeling has increasingly been used to study microstructural evolution in fission gas bubbles in nuclear fuel to improve understanding of fission gas release. To improve computational efficiency, often only vacancies and gas atoms are included as defect species. In this case, the net effects of vacancy and interstitial production, recombination, and biased sink absorption are included as a net vacancy source, or net vacancy source combined with an effective sink. However, there has been a lack of clarity on what parameter values should be used for these approaches to best match the more complete physical picture that includes interstitials and vacancies. Here, we compare a phase-field model of void growth to analytical models for the source-only and source plus sink approach to gain insight into how the phase-field models can be parameterized effectively. The source-only approach provides greater flexibility to match growth rates determined from the full vacancy-interstitial picture. A strategy was developed for determining the value of the net vacancy source term by comparing to an analytical model that includes vacancy and interstitial production, recombination, and biased sink absorption. Finally, this strategy can be used to parameterize phase-field models of fission gas bubble growth.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Impact analysis of DERs on bulk power system stability through the parameterization of aggregated DER_a model for real feeders

With an ever increasing percentage of distributed energy resources (DERs) connected behind the meter in the distribution system, it is becoming increasingly important to equip transmission planners with the visibility of DER dynamic performance in distribution system. Not having visibility of the disconnection of DERs with the occurrence of transmission events, could result in an erroneous view of the stability of bulk power system. Here, in this paper, a parameterized aggregated model (DER_a) serves as a representation of the distribution-level dynamics of real residential feeders, which is used for analysis of bulk power system stability. The parameters are obtained by executing dynamic Monte Carlo simulations. Faults are then induced at the substation level causing the DERs to trip which subsequently enables the parameterization of the low and high voltage breakpoints (v l0 , v l1 , v h0 , and v h1 ) of the DER_a model’s partial voltage trip block. These parameters are then utilized to study the effectiveness of the DER_a model to represent the behavior of the aggregated DERs’ response and their impact on the bulk power system. The case study shows the ability of the positive-sequence DER_a model to provide an accurate estimation of DERs that are susceptible to trip due to 3-$\phi$ and 1-$\phi$ faults of transmission.

14 SOLAR ENERGY↗

Development of a physiologically based pharmacokinetic model for assessment of human exposure to bisphenol A

A previously developed physiologically based pharmacokinetic (PBPK) model for bisphenol A (BPA) in adult rhesus monkeys was modified to characterize the pharmacokinetics of BPA and its phase II conjugates in adult humans following oral ingestion. Coupled with in vitro studies on BPA metabolism in the liver and the small intestine, the PBPK model was parameterized using oral pharmacokinetic data with deuterated-BPA (d{sub 6}-BPA) delivered in cookies to adult humans after overnight fasting. The availability of the serum concentration time course of unconjugated d{sub 6}-BPA offered direct empirical evidence for the calibration of BPA model parameters. The recalibrated PBPK adult human model for BPA was then evaluated against published human pharmacokinetic studies with BPA. A hypothesis of decreased oral uptake was needed to account for the reduced peak levels observed in adult humans, where d{sub 6}-BPA was delivered in soup and food was provided prior to BPA ingestion, suggesting the potential impact of dosing vehicles and/or fasting on BPA disposition. With the incorporation of Monte Carlo analysis, the recalibrated adult human model was used to address the inter-individual variability in the internal dose metrics of BPA for the U.S. general population. Model-predicted peak BPA serum levels were in the range of pM, with 95% of human variability falling within an order of magnitude. This recalibrated PBPK model for BPA in adult humans provides a scientific basis for assessing human exposure to BPA that can serve to minimize uncertainties incurred during extrapolations across doses and species. - Highlights: • A PBPK model predicts the kinetics of bisphenol A (BPA) in adult humans. • Serum concentrations of aglycone BPA are available for model calibration. • Model predicted peak BPA serum levels for adult humans were in the range of pM. • Model predicted 95% of human variability fell within an order of magnitude.

60 APPLIED LIFE SCIENCES↗

Wind ramp events validation in NWP forecast models during the second Wind Forecast Improvement Project (WFIP2) using the Ramp Tool and Metric (RT&M)

The second Wind Forecast Improvement Project (WFIP2) is a multi-agency field campaign held in the Columbia Gorge area (October 2015 - March 2017). The main goal of the project is to understand and improve the forecast skill of numerical weather prediction (NWP) models in complex terrain, particularly beneficial for the wind energy industry. This region is well-known for its excellent wind resource. One of the biggest challenges for wind power production is the accurate forecasting of wind ramp events (large changes of generated power over short periods of time). Poor forecasting of the ramps requires large and sudden adjustments in conventional power generation, ultimately increasing the costs of power. A Ramp Tool and Metric (RT&M) was developed during the first WFIP experiment, held in the U.S. Great Plains (September 2011 - August 2012). The RT&M was designed to explicitly measure the skill of NWP models at forecasting wind ramp events. Here we apply the RT&M to 80-m (turbine hub-height) wind speeds measured by 19 sodars and 3 lidars, and to forecasts from the High Resolution Rapid Refresh (HRRR), 3-km, and from the High Resolution Rapid Refresh Nest (HRRRNEST), 750-m horizontal grid spacing, models. The diurnal and seasonal distribution of ramp events are analyzed, finding a noticeable diurnal variability for spring and summer but less for fall and especially winter. Also, winter has fewer ramps compared to the other seasons. The model skill at forecasting ramp events, including the impact of the modification to the model physical parameterizations, was finally investigated.

Djalalova, Irina V.↗

Room Temperature Quasi-static Characterization and Constitutive Model Parametrization of Flexible Polyurethane Foams of Different Densities Loaded in Different Orientations

This report describes the efforts to characterize and model General Plastics TF6070 and EF4000 flexible polyurethane foams under room temperature, large deformation quasi-static cyclic mechanical loading conditions. Densities from three to fifteen pound per cubic foot (PCF) are examined, which correspond to relative densities of approximately 4 to 20%. These foams are open cell structured and flexible at room temperature with a glass transition transition less than -30°C, and they fully recover their original shape when unloaded (at room temperature). Uniaxial compression tests were conducted with accompanying lateral image series for Digital Image Correlation (DIC) analysis with the goal of extracting transverse strain responses. Due to difficulties with DIC analysis at large strains, lateral strains were instead extracted for each test via edge tracking. The experimental results exhibit a nonlinear elastic response and anisotropic material behavior (particularly for the lower densities). Some hysteresis is observed that is different between the first and subsequent cycles of deformation indicating both a small degree of permanent damage (reduced stiffness during reloading) and viscoelasticity. These inelastic mechanisms are not considered in the modeling and calibration in this report. This work considers only the rate independent, room temperature foam behavior. Individual foam densities were calibrated for loading in two directions, parallel and perpendicular to the foam bubble rise direction, since the mechanical behavior is different in these two directions. The Flex Foam constitutive model was used for all parameterizations despite the fact that the model is isotropic. A review of the constitutive model is given as well as necessary data reduction procedures to parameterize it for each foam density and orientation are discussed. Finally, two different parameterizations are developed that take the undeformed foam density as an input that span all densities considered. These two parameterized models represent foams loaded in the rise and transverse directions respectively. We summarize the assumptions and limitations of the parameterizations provided in this report to guide analysis choices with them. All parameterizations presented herein have the following traits, room temperature, rate independent, damage-free, and non-dissipative . Isotropy (even if they are representing anisotropic data). Supplied Sierra Solid Mechanics Flex Foam Model Inputs are in units: pounds, inches, Celsius, and seconds

36 MATERIALS SCIENCE↗