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DOE OSTI2025

Examining the Impact of Local Constraint Violations on Energy Computations in DFT

ABSTRACT This work examines the impact of locally imposed constraints in Density Functional Theory (DFT). Using a metric referred to as the extent of violation index (EVI), we quantify how well exchange‐correlation functionals adhere to local constraints. Applying EVIs to a diverse set of molecules for GGA functionals reveals constraint violations, particularly for semi‐empirical functionals. We leverage EVIs to explore potential connections between these violations and errors in chemical properties. While no correlation is observed for atomization energies, a significant statistical correlation emerges between EVIs and total energies. Similarly, the analysis of reaction energies suggests weak positive correlations for specific constraints. However, definitive conclusions about error cancellation mechanisms cannot be made at this time. These observations revealed by EVIs may be useful for consideration when designing future generations of semilocal functionals.

Khanna, Vaibhav [Department of Chemistry Universit↗

DOE OSTI2019

Characterization of localized plastic deformation behaviors associated with dynamic strain aging in pipeline steels using digital image correlation

Localized deformation behavior in X52 and X70 pipeline steels during dynamic strain aging (or DSA, caused by interstitial atom-dislocation interactions during plastic deformation) were systematically assessed using digital image correlation with incremental strain analysis during elevated temperature tensile testing in the range of 25-350 °C. Similar to materials that use substitutional atoms for DSA, deformation band propagation and nucleation behaviors in the steels were directly related to the morphologies of flow curves from the tensile data. Comparisons between the steels and substitutional DSA systems were made. The type of localized deformation behavior was dependent on the temperature and strain rate conditions of the tensile test and the total amount of strain in the sample. Plastic flow was primarily dominated by deformation band propagation and nucleation at relatively low and high temperatures respectively within the DSA regime. It was theorized that the changing serration morphologies and deformation behaviors at different temperature-strain rate conditions were due to relative differences between the mobility of the solute atoms and the velocity of the mobile dislocations throughout the DSA regime. The dislocation density (which increases due to strain hardening during a tensile test) also influenced deformation behavior at relatively low and high strains.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Five-Year Biochemical Results, Toxicity, and Patient-Reported Quality of Life After Delivery of Dose-Escalated Image Guided Proton Therapy for Prostate Cancer

Purpose: To report clinical outcomes in patients treated with image guided proton therapy (PT) for localized prostate cancer. Methods and Materials: The medical records of 1327 men were reviewed. Each man was enrolled on an outcomes tracking study. Dual enrollment on a prospective clinical trial was allowed. Each patient was treated for localized prostate cancer with PT at our institution between 2006 and 2010. Ninety-eight percent of patients received 78 Gy (radiobiological equivalent [RBE]) or higher; 18% received androgen deprivation therapy (ADT). The 5-year freedom from biochemical progression (FFBP), distant metastasis-free survival, and cause-specific survival rates are reported for each risk group. Data on patient-reported quality of life and high-grade toxicities were prospectively collected and reported. A multivariate analysis was performed to identify clinical predictors of biochemical failure and urologic toxicity. Results: The median follow-up time was 5.5 years. The 5-year FFBP rates were 99%, 94%, and 74% in low-risk, intermediate-risk, and high-risk patients, respectively. The actuarial 5-year rates of late grade 3+ Common Terminology Criteria for Adverse Events, version 4.0, gastrointestinal (GI) and genitourinary (GU) toxicity were 0.6% and 2.9%, respectively. Multivariate analysis showed a significant correlation between grade 3+ GU toxicity and pretreatment prostate reductive procedures (P<.0001), prostate volume (P=.0085), pretreatment α-blockers (P=.0067), diabetes (P=.0195), and dose–volume histogram parameters (P=.0208). The median International Prostate Symptom Scores pretreatment scores and scores at 5 years after treatment were 7 and 7, respectively. The mean Expanded Prostate Cancer Index Composite (EPIC) scores significantly declined for sexual summary for patients not receiving ADT (from 67 to 53) between baseline and 5 years. Conclusions: Image guided PT provided excellent biochemical control rates for patients with localized prostate cancer. The actuarial rates of high-grade toxicity were low after PT. From pretreatment to 5 years of follow-up, a significant decline was found only in mean EPIC sexual summary scores. Prospective clinical studies are needed to determine the comparative effectiveness of PT and other radiation treatment strategies.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2016

Resistance Exercise and Inflammation in Breast Cancer Patients Undergoing Adjuvant Radiation Therapy: Mediation Analysis From a Randomized, Controlled Intervention Trial

Purpose: To explore the mediating role of inflammatory parameters in the development of fatigue, pain, and potentially related depressive symptoms during radiation therapy for breast cancer and its mitigation by resistance exercise. Methods and Materials: Breast cancer patients scheduled for adjuvant radiation therapy were randomized to 12-week progressive resistance exercise training (EX) or a relaxation control group. Interleukin-6 (IL-6) and interleukin-1 receptor antagonist (IL-1ra) were measured in serum samples collected before, at the end, and 6 weeks after radiation therapy from 103 chemotherapy-naïve participants. Fatigue was assessed with the multidimensional Fatigue Assessment Questionnaire, pain with the European Organization for Research and Treatment of Cancer QLQ-C30, and depressive symptoms with the Center for Epidemiologic Studies Depression Scale. Analysis of covariance models, partial correlations, Freedman-Schatzkin tests, and R{sup 2} effect-size measures for mediation were calculated. Results: The analysis of covariance models revealed a significant intervention effect on IL-6 (P=.010) and the IL-6/IL-1ra ratio (P=.018), characterized by a marked increase during radiation therapy among controls, but no significant change in EX. Interleukin-1 receptor antagonist did not change significantly in either group (P=.88). Increased IL-6 and IL-6/IL-1ra levels at the end of radiation therapy were significantly associated with increased physical fatigue and pain 6 weeks after radiation. We observed significant partial mediation by IL-6 and IL-6/IL-1ra of the effect of resistance exercise on physical fatigue (Freedman-Schatzkin P=.023 and P<.001) and pain (both P<.001). Hereby IL-6 and IL-6/IL-1ra mediated between 15% and 24% of the variance of physical fatigue and pain explained by the intervention. Conclusions: This randomized, controlled trial showed a significantly increased proinflammatory cytokine level after adjuvant radiation therapy in breast cancer patients. This effect was counteracted by progressive resistance exercise training. Interleukin-6 and the IL-6/IL-1ra ratio seemed to mediate the beneficial effect of exercise on physical fatigue and pain but only to a small extent.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2018

Observational Relationship between Entrainment Rate and Environmental Relative Humidity and Implications for Convection Parameterization

Entrainment rate is a critical but highly uncertain quantity in convective parameterizations; especially, the effects of environmental relative humidity on entrainment rate are controversial, or even opposite, in different studies. Analysis of aircraft observations of cumuli from the RACORO and RICO field campaigns shows that entrainment rate is positively correlated with relative humidity. Physical analysis shows that higher relative humidity promotes entrainment by reducing buoyancy in the cloud cores and by weakening downdrafts near the cloud cores. The reduced buoyancy in the cloud cores and weakened downdrafts surrounding the cores further reduce updrafts in the cloud cores; the cloud cores with smaller updrafts are more significantly affected by their environment, resulting in larger entrainment rate. The relationship between entrainment rate and relative humidity is consistent with the buoyancy sorting concept widely used in convection parameterizations. The results provide reliable in situ observations to improve parameterizations of entrainment rate.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Kinematics and dynamics of the East Pacific Rise linked to a stable, deep-mantle upwelling [Kinematics and dynamics of the East Pacific Rise linked to whole mantel convective motions]

Earth’s tectonic plates are generally considered to be driven largely by negative buoyancy associated with subduction of oceanic lithosphere. In this context, mid-ocean ridges (MORs) are passive plate boundaries whose divergence accommodates flow driven by subduction of oceanic slabs at trenches. We show that over the past 80 million years (My), the East Pacific Rise (EPR), Earth’s dominant MOR, has been characterized by limited ridge-perpendicular migration and persistent, asymmetric ridge accretion that are anomalous relative to other MORs. We reconstruct the subduction-related buoyancy fluxes of plates on either side of the EPR. The general expectation is that greater slab pull should correlate with faster plate motion and faster spreading at the EPR. Moreover, asymmetry in slab pull on either side of the EPR should correlate with either ridge migration or enhanced plate velocity in the direction of greater slab pull. Based on our analysis, none of the expected correlations are evident. This implies that other forces significantly contribute to EPR behavior. We explain these observations using mantle flow calculations based on globally integrated buoyancy distributions that require core-mantle boundary heat flux of up to 20 TW. The time-dependent mantle flow predictions yield a long-lived deep-seated upwelling that has its highest radial velocity under the EPR and is inferred to control its observed kinematics. Lastly, the mantle-wide upwelling beneath the EPR drives horizontal components of asthenospheric flows beneath the plates that are similarly asymmetric but faster than the overlying surface plates, thereby contributing to plate motions through viscous tractions in the Pacific region.

58 GEOSCIENCES↗

NASA NTRS1978

Power train analysis for the DOE/NASA 100-kW wind turbine generator

Progress in explaining variations of power experienced in the on-line operation of a 100 kW experimental wind turbine-generator is reported. Data are presented that show the oscillations tend to be characteristic of a wind-driven synchronous generator because of low torsional damping in the power train, resonances of its large structure, and excitation by unsteady and nonuniform wind flow. The report includes dynamic analysis of the drive-train torsion, the generator, passive driveline damping, and active pitch control as well as correlation with experimental recordings. The analysis assumes one machine on an infinite bus with constant generator-field excitation.

Seidel, R. C.↗

DOE OSTI2019

Prediction of liver remnant regeneration after living donor liver transplantation using preoperative CT texture analysis

Purpose: To predict the rate of liver regeneration after living donor liver transplantation (LDLT) using pre-operative computed tomography (CT) texture analysis. Materials and methods: 112 living donors who performed right hepatectomy for LDLT were included retrospectively. We measured the volume of future remnant liver (FLR) on pre-operative CT and the volume of remnant liver (LR) on follow-up CT, taken at a median of 123 days after transplantation. The regeneration index (RI) was calculated using the following equation: [(V{sub LR}−V{sub FLR})/V{sub FLR}] × 100. Computerized texture analysis of the semi-automatically segmented FLR was performed. We used a stepwise, multivariable linear regression to assess associations of clinical features and texture parameters in relation to RI and to make the best-fit predictive model. Results: The mean RI was 110.7 ± 37.8%, highly variable ranging from 22.4% to 247.0%. Among texture parameters, volume of FLR, standard deviation, variance, and gray level co-occurrence matrices (GLCM) contrast were found to have significant correlations between RI. In multivariable analysis, smaller volume of FLR (ß − 0.17, 95% CI − 0.22 to − 0.13) and lower GLCM contrast (ß − 1.87, 95% CI − 3.64 to − 0.10) were associated with higher RI. The regression equation predicting RI was following: RI = 203.82 + 10.42 × pre-operative serum total bilirubin (mg/dL) − 0.17 × V{sub FLR} (cm{sup 3}) − 1.87 × GLCM contrast (× 100). Conclusion: Volume of FLR and GLCM contrast were independent predictors of RI, showing significant negative correlations. Pre-operative CT with texture analysis can be useful for predicting the rate of liver regeneration in living donor of liver transplantation.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

NASA NTRS1984

A new multifunction acousto-optic signal processor

An acousto-optic architecture for simultaneously obtaining time integration correlation and high-speed power spectrum analysis was constructed using commercially available TeO2 modulators and photodiode detector-arrays. The correlator section of the processor uses coherent interferometry to attain maximum bandwidth and dynamic range while achieving a time-bandwidth product of 1 million. Two correllator outputs are achieved in this system configuration. One is optically filtered and magnified 2 : 1 to decrease the spatial frequency to a level where a 25-MHz bandwidth may be sampled by a 62-mm array with elements on 25-micro centers. The other output is magnified by a factor of 10 such that the center 4 microseconds of information is available for estimation of time-difference-of-arrival to within 10 ns. The Bragg cell spectrum-analyzer section, which also has two outputs, resolves a 25-MHz instantaneous bandwidth to 25 kHz and can determine discrete-frequency reception time to within 15 microseconds. A microprocessor combines spectrum analysis information with that obtained from the correlator.

Berg, N. J.↗

DOE OSTI2024

Measurement of ambient radon progeny decay rates and energy spectra in liquid argon using the MicroBooNE detector

We report measurements of radon progeny in liquid argon within the MicroBooNE time projection chamber (LArTPC). The presence of specific radon daughters in MicroBooNE’s 85 metric tons of active liquid argon bulk is probed with newly developed charge-based low-energy reconstruction tools and analysis techniques to detect correlated Bi 214 − Po 214 radioactive decays. Special datasets taken during periods of active radon doping enable new demonstrations of the calorimetric capabilities of single-phase neutrino LArTPCs for β and α particles with electron-equivalent energies ranging from 0.1 to 3.0 MeV. By applying Bi 214 − Po 214 detection algorithms to data recorded over a 46-day period, no statistically significant presence of radioactive Bi 214 is detected, and a limit on the activity is placed at < 0.35 mBq / kg at the 95% confidence level. This bulk Bi 214 radiopurity limit—the first ever reported for a liquid argon detector incorporating liquid-phase purification—is then further discussed in relation to the targeted upper limit of 1 mBq / kg on bulk Rn 222 activity for the DUNE neutrino detector. Published by the American Physical Society 2024

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2017

Seasonality of Formic Acid (HCOOH) in London during the ClearfLo Campaign

Abstract Following measurements in the winter of 2012, formic acid (HCOOH) and nitric acid (HNO 3 ) were measured using a chemical ionization mass spectrometer (CIMS) during the Summer Clean Air for London (ClearfLo) campaign in London, 2012. Consequently, the seasonal dependence of formic acid sources could be better understood. A mean formic acid concentration of 1.3 ppb and a maximum of 12.7 ppb was measured which is significantly greater than that measured during the winter campaign (0.63 ppb and 6.7 ppb, respectively). Daily calibrations of formic acid during the summer campaign gave sensitivities of 1.2 ion counts s −1 parts per trillion (ppt) by volume −1 and a limit of detection of 34 ppt. During the summer campaign, there was no correlation between formic acid and anthropogenic emissions such as NO x and CO or peaks associated with the rush hour as was identified in the winter. Rather, peaks in formic acid were observed that correlated with solar irradiance. Analysis using a photochemical trajectory model has been conducted to determine the source of this formic acid. The contribution of formic acid formation through ozonolysis of alkenes is important but the secondary production from biogenic VOCs could be the most dominant source of formic acid at this measurement site during the summer.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Strongly Anharmonic Phonons and Their Role in Superionic Diffusion and Ultralow Thermal Conductivity of Cu 7 PSe 6

We report the quest for advanced superionic materials requires understanding their complex atomic dynamics, but detailed studies of the interplay between lattice vibrations and ionic diffusion remain scarce. Here inelastic and quasielastic neutron scattering measurements in the superionic argyrodite Cu 7 PSe 6 are reported, combined with molecular dynamics (MD) based on ab initio and machine-learned potentials, providing critical insights into the atomistic mechanisms underlying fast ion conduction. The results reveal how long-range Cu diffusion is limited by intercluster hopping, controlled by selective anharmonic phonons of the crystalline framework. Further, the Green–Kubo simulations reproduce the ultralow lattice thermal conductivity and identify contributions from mobile ions, phonons, and their cross-correlations. The mode resolved analysis shows that the thermal conductivity is dominated by low-energy acoustic phonon modes of the overall crystal framework. The analysis of mode-resolved spectral functions further show that vibrational modes with significant Cu contributions are strongly damped, corresponding to the breakdown of associated phonon quasiparticles. These results highlight the importance of strongly anharmonic effects in superionic systems, in which the traditional quasiharmonic phonon picture is insufficient, and pave the way toward combining machine-learning accelerated simulations with neutron scattering experiments to rationalize the complex atomic dynamics underlying ionic and thermal transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Effect of Material Structure on Photoluminescence of ZnO/MgO Core-Shell Nanowires

Zinc oxide (ZnO) nanowires are widely studied for use in ultraviolet optoelectronic devices, such as nanolasers and sensors. Nanowires (NWs) with an MgO shell exhibit enhanced band-edge photoluminescence (PL), a result previously attributed to passivation of ZnO defects. However, we find that processing the ZnO NWs under low oxygen partial pressure leads to an MgO-thickness-dependent PL enhancement owing to the formation of optical cavity modes. Conversely, processing under higher oxygen partial pressure leads to NWs that support neither mode formation nor band-edge PL enhancement. High-resolution electron microscopy and density-functional calculations implicate the ZnO m-plane surface morphology as the key determinant of core-shell structure and cavity-mode optics. A ZnO surface with atomic steps along the m-plane in the c-axis direction stimulates the growth of a smooth MgO shell that supports guided-wave optical modes and enhanced UV PL. On the other hand, a smoother ZnO surface leads to nucleation of a rough cladding layer which supports neither enhanced UV PL nor optical cavity modes. Finite-element analysis shows a clear correlation between allowed Fabry-Perot and whispering gallery modes and enhanced UV-PL. Finally, these results point the way to fabricating ZnO/MgO core-shell nanowires for more efficient UV nanolasers, scintillators, and sensors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

Gallium‐Doping Effects on Structure, Lithium‐Conduction, and Thermochemical Stability of Li 7‐3 x Ga x La 3 Zr 2 O 12 Garnet‐Type Electrolytes

Abstract One of the most promising electrolytes for all‐solid‐state lithium batteries is Li 7 La 3 Zr 2 O 12 . Previously, their thermodynamic stability, Li‐ion conductivity, and structural features induced by Ga‐doping have not been empirically determined or correlated. Here, their interplay was examined for Li 7−3 x Ga x La 3 Zr 2 O 12 with target x Ga=0, 0.25, 0.50, 0.75, and 1.00 atoms per formula unit (apfu). Formation enthalpies, obtained with calorimetry and found to be exothermic at all compositions, linearly decreased in stability with increased x Ga. At dilute x Ga substitution, the formation enthalpy curve shifted stepwise endothermically, and the conductivity increased to a maximum, coinciding with 0.529 Ga apfu. This correlated with percolation threshold analysis (0.558 Ga apfu). Further substitution (0.787 Ga apfu) produced a large decrease in the stability and conductivity due to a large increase in point defects and blocked Li‐migration pathways. At x Ga=1.140 apfu, a small exothermic shift was related to defect cluster organization extending the Li hopping distance and decreased Li‐ion conductivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Cover crops and poultry litter impact on soil structural stability in dryland soybean production in southeastern United States

Abstract This study explored the efficacy of soil aggregate indices in quantifying soil structural development, utilizing 5‐year field experiment data from the Southeastern United States. The experiment utilized a split‐plot design with cover crops (native vegetation as control, cereal rye (Secale cerealeL.), winter wheat (Triticum aestivum), hairy vetch (Vicia villosa), and mustard (Brassica rapa) plus cereal rye as the main factor and fertilizer source (no fertilizer as control, inorganic fertilizer with phosphorus, potassium, and elemental sulfur, and poultry litter) as the secondary factor. Aggregate size fractions were determined using the wet‐sieving method, and aggregate stability index (ASI), mean weight diameter (MWD), geometric mean diameter (GMD), and fractal dimension (FD) were calculated to assess soil structural stability. Main effects results indicated that cereal rye (55.11%) and poultry litter (50.97%) exhibited the highest ASI values. The highest MWD, GMD, and FD were observed under mustard plus cereal rye (1.187 mm), cereal rye (0.462 mm), and hairy vetch (2.573), respectively. Principal component analysis revealed that cover crops significantly improved soil aggregate structure and stability, overcoming limitations of sole fertilization practices. Regression analysis suggested that ASI, MWD, and GWD positively correlated with soil organic carbon, whereas FD negatively correlated with MWD, GMD, and ASI. Principal component analysis exhibited that FD decreased with increasing soil organic carbon, ASI, MWD, and GMD, demonstrating that lower FD values indicate enhanced soil aggregation and structure. Assessed indices, FD included, effectively gauged soil structural stability. These metrics should be prioritized in managerial decisions to support soil productivity and health in agricultural systems.

Agriculture↗

DOE OSTI2022

Exploring the Spatial Relationship Between Demographic Indicators and the Built Environment of a City

In addition to global and regional drivers of urbanization, neighborhood development in urban areas across the United States has been shown to be influenced by various local socio-economic factors. These factors, despite varying across socio-economic groups, have large implications regarding a population’s vulnerability to extreme climate events, including heat waves resulting in adverse health impacts. Additionally, the demographics of an urban area can shape its infrastructural characteristics, causing different populations groups to face varying levels of risks and benefits. As a result, the urban morphology and socio-economic characteristics of a city are deeply intertwined; however, their interactions on a finer scale are not yet fully understood. This research aims to better understand the relationships between various socio-economic factors and the built environment of a city, considering variability in building types, and temperature patterns. This research focuses on the city of Las Vegas, NV, and uses spatial data analysis to understand the correlation between of socio-economic characteristics, building morphology, building characteristics, and temperature data to understand the correlation between these various factors. Results of these research shows there is a distinct pattern of clustering of socio-economic characteristics with the city and there is a distinct correlation between age and cost, socio-economic characteristics, and locations of high heat distribution within the city.

Singh, Ridhima↗

DOE OSTI2022

Analysis of the CP structure of the Yukawa coupling between the Higgs boson and τ leptons in proton-proton collisions at $\sqrt{s}$ = 13 TeV

The first measurement of the CP structure of the Yukawa coupling between the Higgs boson and τ leptons is presented. The measurement is based on data collected in proton-proton collisions at s√ = 13 TeV by the CMS detector at the LHC, corresponding to an integrated luminosity of 137 fb -1 . Our analysis uses the angular correlation between the decay planes of τ leptons produced in Higgs boson decays. The effective mixing angle between CP-even and CP-odd τ Yukawa couplings is found to be -1 ± 19°, compared to an expected value of 0 ± 21° at the 68.3% confidence level. The data disfavour the pure CP-odd scenario at 3.0 standard deviations. The results are compatible with predictions for the standard model Higgs boson.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Quantification of fat and skeletal muscle tissue at abdominal computed tomography: associations between single-slice measurements and total compartment volumes

Purpose: Body composition is of great prognostic value in several severe diseases, including different types of cancer as well as cardiometabolic disorders. We aimed to investigate the correlations of skeletal muscle mass and abdominal adipose tissue compartments between volumetric and single-slice measurements to study the usefulness of several anatomical landmarks for estimation of total compartment volumes using abdominal CT-scans. Methods: In this retrospective study volumetric quantifications of paraspinal skeletal muscles (SM) and adipose tissue compartments (visceral adipose tissue, VAT; subcutaneous adipose tissue, SAT) were performed in 50 consecutive patients (26 male; mean age, 63 ± 15 years) who underwent abdominal multislice-CT for diagnostic purposes using an in-house software. Associations between total volumes of SM, VAT, and SAT with single-slice measurements at eight predefined anatomical landmarks (median intervertebral disk spaces T12/L1 to L5/S1; level of the umbilicus (U); level of the radix of the superior mesenteric artery (SMA)) were studied using correlation coefficients. Results: Statistical analysis revealed a strong association between single-slice measurements of adipose tissue compartments with total VAT and SAT volume (VAT: all r > 0.89, P < 0.001; SAT: all r > 0.95, P < 0.001). The strongest associations with total SM volume were found for single-slice measurements obtained at L3/4 (r = 0.94, P < 0.001) and were further improved by normalization to height (r = 0.98, P < 0.001). Conclusions: Single-slice measurements of SM, VAT, and SAT at several anatomical landmarks are strongly associated with total compartment volumes and therefore allow for easy and simultaneous assessment of skeletal muscle mass and adipose tissue compartment volumes.

62 RADIOLOGY AND NUCLEAR MEDICINE↗