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At least 217 records · Page 12

Fracture Network and Fluid Flow Imaging for Enhanced Geothermal Systems Applications from Multi-Dimensional Electrical Resistivity Structure

We have developed an algorithm for the inversion of magnetotelluric (MT) data to a 3D earth resistivity model based upon the finite element method. Hexahedral edge finite elements are implemented to accommodate discontinuities in the electric field across resistivity boundaries, and to accurately simulate topographic variations. All matrices are reduced and solved using direct solution modules which avoids ill-conditioning endemic to iterative solvers such as conjugate gradients, principally PARDISO for the finite element system and PLASMA for the parameter step estimate. Large model parameterizations can be handled by transforming the Gauss-Newton estimator to data-space form. Accuracy of the forward problem and jacobians has been checked by comparison to integral equations results and by limiting asymptotes. Inverse accuracy and performance has been verified against the public Dublin Secret Test Model 2 and the well-known Mount St Helens 3D MT data set. This algorithm we believe is the most capable yet for forming 3D images of earth resistivity structure and their implications for geothermal fluids and pathways.

15 GEOTHERMAL ENERGY↗

Modeling supercritical CO 2 flow and mineralization in reactive host rocks with PFLOTRAN v7.0

Understanding the flow and reactivity of CO 2 injected into geological reservoirs is important for many subsurface applications including secure geologic carbon storage (GCS), critical mineral extraction, enhanced geothermal systems (EGS), and enhanced oil recovery (EOR). Traditionally, subsurface CO 2 injection for GCS applications has focused on geologic formations with favorable subsurface configurations for CO 2 migration and trapping through non-reactive mechanisms such as structural, solubility, and petrophysical trapping. Recently, CO 2 -reactive rocks such as mafic and ultramafic basalts have been investigated for their potential to react with injected CO 2 in situ to simultaneously dissolve host rock minerals and mineralize CO 2 as carbonates. Engineering rapid CO 2 mineralization in the subsurface is attractive because of the increased density of stored CO 2 , the additional safety factors associated with solidification, and the potential to extract valuable critical minerals. Here we present recent developments in the parallel flow and reactive transport simulator PFLOTRAN to model coupled CO 2 -brine flow and reactive transport for a wide range of injection and production applications involving reactive CO 2 -brine systems. These developments are based on the well established and trusted CO 2 flow capabilities in the STOMP-CO 2 simulator. New capabilities added to PFLOTRAN include new CO 2 -brine equations of state with optional thermal coupling, several new constitutive relationships like capillary pressure smoothing and scanning path hysteresis, a fully implicit well model, and native linkage with PFLOTRAN's well-established reactive transport libraries. A series of benchmarks between PFLOTRAN and STOMP-CO 2 verify the newly developed CO 2 -brine flow capabilities. Demonstrations of coupled CO 2 -brine flow modeling and reactive transport show how CO 2 mineralization can be engineered in reactive host rocks. Finally, an example use case involving copper leaching by CO 2 and critical mineral extraction is presented to showcase the strengths of this new implementation. Several limitations still remain, including limited availability of field data to parameterize models. Future work should constrain the evolution of mineral surface area during mineralization and the temperature and/or pH dependence of geochemical reactions for specific systems of interest.

Critical Minerals↗

Evaluating mesoscale model predictions of diurnal speedup events in the Altamont Pass Wind Resource Area of California

Mesoscale model predictions of wind, turbulence, and wind energy capacity factors are evaluated in the Altamont Pass Wind Resource Area of California (APWRA), where the diurnal regional sea breeze and associated terrain-driven speedup flows drive wind energy production during the summer months. Results from the Weather Research and Forecasting model version 4.4 using a novel three-dimensional planetary boundary layer (3D PBL) scheme, which treats both vertical and horizontal turbulent mixing, are compared to those using a well-established one-dimensional (1D) scheme that treats only vertical turbulent mixing. Each configuration is evaluated over a nearly 3-month-long period during the Hill Flow Study, and due to the recurring nature of the observed speedup flows, diurnal composite averaging is used to capture robust trends in model performance. Both model configurations showed similar overall skill. The general timing and direction of the speedup flows is captured, but their magnitude is overestimated within a typical wind turbine rotor layer. Both also fail to capture a persistent observed near-surface jet-like flow, likely due to the limited grid resolution that is typical of mesoscale models. However, the 3D PBL configuration shows several minor improvements over the 1D PBL configuration, including improved wind speed and turbulence kinetic energy profiles during the accelerating phase of the speedup events, as well as reduced positive wind speed bias at surface stations across the APWRA region. Using a mesoscale wind farm parameterization, modeled capacity factors are also compared to monthly data reported to the US Energy Information Administration (EIA) during the study period. Although the monthly trend in the data is captured, both model configurations overestimate capacity factors by roughly 7 %–11 %. Through model evaluation, this study provides confidence in the 3D PBL scheme for wind energy applications in complex terrain and provides guidance for future testing.

17 WIND ENERGY↗

Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue

Modeling linear absorption spectra of solvated chromophores is highly challenging as contributions are present both from coupling of the electronic states to nuclear vibrations and from solute–solvent interactions. In systems where excited states intersect in the Condon region, significant non-adiabatic contributions to absorption line shapes can also be observed. Here, we introduce a robust approach to model linear absorption spectra accounting for both environmental and non-adiabatic effects from first principles. This model parameterizes a linear vibronic coupling (LVC) Hamiltonian directly from energy gap fluctuations calculated along molecular dynamics (MD) trajectories of the chromophore in solution, accounting for both anharmonicity in the potential and direct solute–solvent interactions. The resulting system dynamics described by the LVC Hamiltonian are solved exactly using the thermalized time-evolving density operator with orthogonal polynomials algorithm (T-TEDOPA). The approach is applied to the linear absorption spectrum of methylene blue in water. We show that the strong shoulder in the experimental spectrum is caused by vibrationally driven population transfer between the bright S1 and the dark S2 states. The treatment of the solvent environment is one of many factors that strongly influence the population transfer and line shape; accurate modeling can only be achieved through the use of explicit quantum mechanical solvation. The efficiency of T-TEDOPA, combined with LVC Hamiltonian parameterizations from MD, leads to an attractive method for describing a large variety of systems in complex environments from first principles.

Dunnett, Angus J. (ORCID:0000000285797826)↗

Simulating Surface and Subsurface Water Balance Changes Due to Burn Severity

Forest fires have a significant impact on hydrology, such as reduced infiltration rates leading to increased flooding. However, post-fire water balance changes and the competing hydrologic response of increased runoff and evapotranspiration as a function of burn severity are not well understood. Comparing pre- and post-fire water balance changes is challenging because measurements of fire-disturbed landscapes with the previously undisturbed character are impractical due to non-repetitive observational conditions. We used a physically based modeling experiment to incorporate burn severity data from the Las Conchas fire to approximate model parameterization to evaluate continuous water balance progression for pre- and post-fire simulations using the same forcing conditions. Fire disturbance decreased evapotranspiration and increased overland flow response to precipitation events. The reduction of evapotranspiration often dominated the new water balance compared with the increase in overland flow, resulting in higher soil moisture. However, this modeling experiment also identified a tipping point where increased overland flow from high burn severity sites eclipses the effect of reduced evapotranspiration on the water balance, causing comparatively drier post-fire soils. In particular, high burn severity sites approach a threshold that results in larger changes to overland flow than changes in evapotranspiration, potentially moving the site to an overland flow dominated regime. The shifts in water balance components have implications for how site conditions will change under a range of burn severity scenarios.

54 ENVIRONMENTAL SCIENCES↗

System integration of wind and solar power in integrated assessment models: A cross-model evaluation of new approaches

Mitigation-Process Integrated Assessment Models (MP-IAMs) are used to analyze long-term transformation pathways of the energy system required to achieve stringent climate change mitigation targets. Due to their substantial temporal and spatial aggregation, IAMs cannot explicitly represent all detailed challenges of integrating the variable renewable energies (VRE) wind and solar in power systems, but rather rely on parameterized modeling approaches. In the ADVANCE project, six international modeling teams have developed new approaches to improve the representation of power sector dynamics and VRE integration in IAMs. In this study, we qualitatively and quantitatively evaluate the last years' modeling progress and study the impact of VRE integration modeling on VRE deployment in IAM scenarios. For a comprehensive and transparent qualitative evaluation, we first develop a framework of 18 features of power sector dynamics and VRE integration. We then apply this framework to the newly-developed modeling approaches to derive a detailed map of strengths and limitations of the different approaches. For the quantitative evaluation, we compare the IAMs to the detailed hourly-resolution power sector model REMIX. We find that the new modeling approaches manage to represent a large number of features of the power sector, and the numerical results are in reasonable agreement with those derived from the detailed power sector model. Updating the power sector representation and the cost and resources of wind and solar substantially increased wind and solar shares across models: Under a carbon price of 30$/tCO2 in 2020 (increasing by 5% per year), the model-average cost-minimizing VRE share over the period 2050-2100 is 62% of electricity generation, 24%-points higher than with the old model version.

(IAM) Variable Renewable Energy (VRE)↗

Fault geometry inversion and slip distribution of the 2010 M w 7.2 El Mayor-Cucapah earthquake from geodetic data

The 4 April 2010 M w 7.2 El Mayor-Cucapah (EMC) earthquake in Baja, California, and Sonora, Mexico, had primarily right-lateral strike-slip motion and a minor normal-slip component. The surface rupture extended about 120 km in a NW-SE direction, west of the Cerro Prieto fault. We use geodetic measurements including near- to far-field GPS, interferometric synthetic aperture radar (InSAR), and subpixel offset measurements of radar and optical images to characterize the fault slip during the EMC event. We use dislocation inversion methods and determine an optimal nine-segment fault geometry, as well as a subfault slip distribution from the geodetic measurements. With systematic perturbation of the fault dip angles, randomly removing one geodetic data constraint, or different data combinations, we are able to explore the robustness of the inferred slip distribution along fault strike and depth. The model fitting residuals imply contributions of early postseismic deformation to the InSAR measurements as well as lateral heterogeneity in the crustal elastic structure between the Peninsular Ranges and the Salton Trough. We also find that with incorporation of near-field geodetic data and finer fault patch size, the shallow slip deficit is reduced in the EMC event by reductions in the level of smoothing. Finally, these results show that the outcomes of coseismic inversions can vary greatly depending on model parameterization and methodology.

58 GEOSCIENCES↗

Subseasonal Tropical Convection Characteristics in the Energy Exascale Earth System Model Version 2

Accurate simulation of subseasonal tropical moist convection remains a key challenge for Earth system models. The difficulties stem from the reliance of cumulus cloud processes on model parameterizations and the need to represent the multiscale nature of interactions among clouds, radiation, moisture, circulation, and surface energy fluxes. Equatorial convection drives circulation anomalies that can affect weather patterns and extremes globally, motivating efforts to better understand and simulate these tropical disturbances. Here, a detailed review of subseasonal tropical convective behavior as simulated in the Energy Exascale Earth System Model version 2 (E3SMv2) is presented, with comparison to its predecessor version 1 (E3SMv1) and reference data sets. Model structural changes to the deep convective trigger function and surface fluxes, along with parametric tuning of the cloud and microphysics schemes, together result in an improved depiction of organized tropical convection across scales. In particular, E3SMv2 exhibits a more realistic Madden‐Julian oscillation (MJO) and low‐frequency Kelvin waves—owing to a sharper time mean equatorial meridional moisture gradient and improved convection‐circulation coupling —as well as a better depiction of MJO Northern Hemisphere teleconnections. Despite these improvements, subseasonal precipitation variance continues to be strongly underestimated in E3SMv2. Use of a cloud plume model also reveals that the coupling between daily averaged tropical precipitation and lower tropospheric instability in E3SM is inconsistent with observations, a bias that could potentially impact the simulation of intraseasonal disturbances.

54 ENVIRONMENTAL SCIENCES↗

Spatiotemporal Variability of Turbulence Kinetic Energy Budgets in the Convective Boundary Layer over Both Simple and Complex Terrain

The assumption of sub-grid scale (SGS) horizontal homogeneity within a model grid cell, which forms the basis of SGS turbulence closures used by mesoscale models, becomes increasingly tenuous as grid spacing is reduced to a few kilometers or less, such as in many emerging high-resolution applications. Herein, we use the turbulence kinetic energy (TKE) budget equation to study the spatio-temporal variability in two types of terrain—complex (Columbia Basin Wind Energy Study [CBWES] site, north-eastern Oregon) and flat (ScaledWind Farm Technologies [SWiFT] site, west Texas) using the Weather Research and Forecasting (WRF) model. In each case six-nested domains (three domains each for mesoscale and large-eddy simulation [LES]) are used to downscale the horizontal grid spacing from 10 km to 10 m using the WRF model framework. The model output was used to calculate the values of the TKE budget terms in vertical and horizontal planes as well as the averages of grid cells contained in the four quadrants (a quarter area) of the LES domain. The budget terms calculated along the planes and the mean profile of budget terms show larger spatial variability at CBWES site than at the SWiFT site. The contribution of the horizontal derivative of the shear production term to the total production shear was found to be 45% and 15% of the total shear, at the CBWES and SWiFT sites, respectively, indicating that the horizontal derivatives applied in the budget equation should not be ignored in mesoscale model parameterizations, especially for cases with complex terrain with <10 km scale.

convective boundary layer↗

Observation and Estimation of Evapotranspiration from an Irrigated Green Roof in a Rain-Scarce Environment

While the rain-driven evapotranspiration (ET) process has been well-studied in the humid climate, the mixed irrigation and rain-driven ET process is less understood for green roof implementations in dry regions, where empirical observations and model parameterizations are lacking. This paper presents an effort of monitoring and simulating the ET process for an irrigated green roof in a rain-scarce environment. Annual ET rates for three weighing lysimeter test units with non-vegetated, sedums, and grass covers were 2.01, 2.52, and 2.69 mm d -1 , respectively. Simulations based on the three Penman–Monteith equation-derived models achieved accuracy within the reported range of previous studies. Compared to the humid climate, the overestimation of high ET rates by existing models is expected to cause a larger error in dry environments, where the enhanced ET process caused by repeated irrigations overlapped with hot, dry conditions often occurs during summer. The studied sedum species did not show significantly lower ET rates than native species, and could not effectively take advantage of the deep moisture storage. Therefore, native species, instead of the shallow-rooted species commonly recommended in humid climates, might be a better choice for green roofs in rain-scarce environments.

54 ENVIRONMENTAL SCIENCES↗

Modelling DNA origami self-assembly at the domain level

We present a modelling framework, and basic model parameterization, for the study of DNA origami folding at the level of DNA domains. Our approach is explicitly kinetic and does not assume a specific folding pathway. The binding of each staple is associated with a free-energy change that depends on staple sequence, the possibility of coaxial stacking with neighbouring domains, and the entropic cost of constraining the scaffold by inserting staple crossovers. A rigorous thermodynamic model is difficult to implement as a result of the complex, multiply connected geometry of the scaffold: we present a solution to this problem for planar origami. Coaxial stacking of helices and entropic terms, particularly when loop closure exponents are taken to be larger than those for ideal chains, introduce interactions between staples. These cooperative interactions lead to the prediction of sharp assembly transitions with notable hysteresis that are consistent with experimental observations. We show that the model reproduces the experimentally observed consequences of reducing staple concentration, accelerated cooling, and absent staples. We also present a simpler methodology that gives consistent results and can be used to study a wider range of systems including non-planar origami.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A data-driven multiscale model for reactive wetting simulations

Here, we describe a data-driven, multiscale technique to model reactive wetting of a silver–aluminum alloy on a Kovar™ (Fe-Ni-Co alloy) surface. We employ molecular dynamics simulations to elucidate the dependence of surface tension and wetting angle on the drop’s composition and temperature. A design of computational experiments is used to efficiently generate training data of surface tension and wetting angle from a limited number of molecular dynamics simulations. The simulation results are used to parameterize models of the material’s wetting properties and compute the uncertainty in the models due to limited data. The data-driven models are incorporated into an engineering-scale (continuum) model of a silver–aluminum sessile drop on a Kovar™ substrate. Model predictions of the wetting angle are compared with experiments of pure silver spreading on Kovar™ to quantify the model-form errors introduced by the limited training data versus the simplifications inherent in the molecular dynamics simulations. The paper presents innovations in the determination of “convergence” of noisy MD simulations before they are used to extract the wetting angle and surface tension, and the construction of their models which approximate physio-chemical processes that are left unresolved by the engineering-scale model. Together, these constitute a multiscale approach that integrates molecular-scale information into continuum scale models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Towards Estimation of HIV-1 Date of Infection: A Time-Continuous IgG-Model Shows That Seroconversion Does Not Occur at the Midpoint between Negative and Positive Tests

Estimating date of infection for HIV-1-infected patients is vital for disease tracking and informed public health decisions, but is difficult to obtain because most patients have an established infection of unknown duration at diagnosis. Previous studies have used HIV-1-specific immunoglobulin G (IgG) levels as measured by the IgG capture BED enzyme immunoassay (BED assay) to indicate if a patient was infected recently, but a time-continuous model has not been available. Therefore, we developed a logistic model of IgG production over time. We used previously published metadata from 792 patients for whom the HIV-1-specific IgG levels had been longitudinally measured using the BED assay. To account for patient variability, we used mixed effects modeling to estimate general population parameters. The typical patient IgG production rate was estimated at r = 6.72[approximate 95% CI 6.17,7.33]x10 -3 OD-n units day -1 , and the carrying capacity at K = 1.84[1.75,1.95] OD-n units, predicting how recently patients seroconverted in the interval Λ t = (31,711) days. Final model selection and validation was performed on new BED data from a population of 819 Swedish HIV-1 patients diagnosed in 2002–2010. On an appropriate subset of 350 patients, the best model parameterization had an accuracy of 94% finding a realistic seroconversion date. We found that seroconversion on average is at the midpoint between last negative and first positive HIV-1 test for patients diagnosed in prospective/cohort studies such as those included in the training dataset. In contrast, seroconversion is strongly skewed towards the first positive sample for patients identified by regular public health diagnostic testing as illustrated in the validation dataset. Our model opens the door to more accurate estimates of date of infection for HIV-1 patients, which may facilitate a better understanding of HIV-1 epidemiology on a population level and individualized prevention, such as guidance during contact tracing.

59 BASIC BIOLOGICAL SCIENCES↗

Uncertainty quantification and propagation in CALPHAD modeling

Design is about making decisions bounded by a quantifiable degree of certainty. In the context of alloy design, Integrated Computational Materials Engineering (ICME) provides the framework whereby performance requirements are ultimately transformed into alloy/processing specifications through the combination of (complex) computational models connecting process-structure-property-performance relationships and experiments. Most ICME approaches consider the models used as deterministic and thus do not provide the means to make alloy design decisions with proper confidence measures. At the root of ICME lie CALPHAD models that describe the thermodynamics and phase stability of phases under specific thermodynamic boundary conditions. To date, the vast majority of efforts within the CALPHAD community have been deterministic in that thermodynamic models and the resulting thermodynamic properties and phase diagram features do not explicitly account for the uncertainties inherent in the model formulation or in the experimental/computational data used. In this contribution, we provide an overview of the state of the field. We review major efforts thus far and we then provide a (brief) tutorial on basic concepts of uncertainty quantification and propagation (UQ/UP) in CALPHAD. We discuss the major features of frequentist and Bayesian interpretations of uncertainty and proceed with a discussion of recent case studies in which UQ has been used to parameterize models for the thermodynamic properties of phases. We follow our discussion by presenting frameworks and demonstrating the propagation of uncertainty in thermodynamic properties and phase diagram predictions and briefly discuss how we can use Bayesian frameworks for rigorous model selection as well as for model fusion. Furthermore, we close our contribution by providing context for what has been done and what remains to be accomplished in order to fully embrace the management of uncertainty in CALPHAD modeling, a foundational element of ICME.

42 ENGINEERING↗

Quantification of early nonpharmaceutical interventions aimed at slowing transmission of Coronavirus Disease 2019 in the Navajo Nation and surrounding states (Arizona, Colorado, New Mexico, and Utah)

During an early period of the Coronavirus Disease 2019 (COVID-19) pandemic, the Navajo Nation, much like New York City, experienced a relatively high rate of disease transmission. Yet, between January and October 2020, it experienced only a single period of growth in new COVID-19 cases, which ended when cases peaked in May 2020. The daily number of new cases slowly decayed in the summer of 2020 until late September 2020. In contrast, the surrounding states of Arizona, Colorado, New Mexico, and Utah all experienced at least two periods of growth in the same time frame, with second surges beginning in late May to early June. Here, we investigated these differences in disease transmission dynamics with the objective of quantifying the contributions of non-pharmaceutical interventions (NPIs) (e.g., behaviors that limit disease transmission). We considered a compartmental model accounting for distinct periods of NPIs to analyze the epidemic in each of the five regions. We used Bayesian inference to estimate region-specific model parameters from regional surveillance data (daily reports of new COVID-19 cases) and to quantify uncertainty in parameter estimates and model predictions. Our results suggest that NPIs in the Navajo Nation were sustained over the period of interest, whereas in the surrounding states, NPIs were relaxed, which allowed for subsequent surges in cases. Our region-specific model parameterizations allow us to quantify the impacts of NPIs on disease incidence in the regions of interest.

60 APPLIED LIFE SCIENCES↗

Parameterization of generic positive sequence models to represent behavior of inverter based resources in low short circuit scenarios

The connection of large inverter based resources (IBR) in transmission systems is often located geographically and electrically far away from load centers. This, coupled with the displacement of synchronous machine plants, results in a reduction of the network short circuit strength at the point of connection. Under these conditions, state-of-the-art positive sequence simulation platforms and models can have difficulties maintaining numerical stability and/or providing an accurate representation of IBR plant dynamic behavior. As a result, computationally heavy time domain electromagnetic transient (EMT) simulations may be required to evaluate these systems. In this paper, a recently developed improved generic positive sequence model is parameterized to provide a representation of IBR behavior in low short circuit networks. Further, comparisons against generic and detailed EMT models demonstrate the suitability of the improved positive sequence model to study practical stability issues experienced with presently in-service plants. Such a model can provide some of the accuracy of an EMT representation with a much lower computational burden. The performance of the positive sequence model is validated against the behavior shown by both open white box and closed black box EMT domain models from around the world.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Calibrating constitutive models with full‐field data via physics informed neural networks

Abstract The calibration of solid constitutive models with full‐field experimental data is a long‐standing challenge, especially in materials that undergo large deformations. In this paper, we propose a physics‐informed deep‐learning framework for the discovery of hyperelastic constitutive model parameterizations given full‐field surface displacement data and global force‐displacement data. Contrary to the majority of recent literature in this field, we work with the weak form of the governing equations rather than the strong form to impose physical constraints upon the neural network predictions. The approach presented in this paper is computationally efficient, suitable for irregular geometric domains, and readily ingests displacement data without the need for interpolation onto a computational grid. A selection of canonical hyperelastic material models suitable for different material classes is considered including the Neo–Hookean, Gent, and Blatz–Ko constitutive models as exemplars for general non‐linear elastic behaviour, elastomer behaviour with finite strain lock‐up, and compressible foam behaviour, respectively. We demonstrate that physics informed machine learning is an enabling technology and may shift the paradigm of how full‐field experimental data are utilized to calibrate constitutive models under finite deformations.

Hamel, Craig M.↗

Modeling Virus Coinfection to Inform Management of Maize Lethal Necrosis in Kenya

Maize lethal necrosis (MLN) has emerged as a serious threat to food security in sub-Saharan Africa. MLN is caused by coinfection with two viruses, Maize chlorotic mottle virus and a potyvirus, often Sugarcane mosaic virus . To better understand the dynamics of MLN and to provide insight into disease management, we modeled the spread of the viruses causing MLN within and between growing seasons. The model allows for transmission via vectors, soil, and seed, as well as exogenous sources of infection. Following model parameterization, we predict how management affects disease prevalence and crop performance over multiple seasons. Resource-rich farmers with large holdings can achieve good control by combining clean seed and insect control. However, crop rotation is often required to effect full control. Resource-poor farmers with smaller holdings must rely on rotation and roguing, and achieve more limited control. For both types of farmer, unless management is synchronized over large areas, exogenous sources of infection can thwart control. As well as providing practical guidance, our modeling framework is potentially informative for other cropping systems in which coinfection has devastating effects. Finally, our work also emphasizes how mathematical modeling can inform management of an emerging disease even when epidemiological information remains scanty.

59 BASIC BIOLOGICAL SCIENCES↗