Order Of Magnitude Difference Research Articles

Development and Validation of a Segregated Conjugate Heat Transfer Procedure on a sCO2 Dry Gas Seal Test Bench

Abstract Carbondioxide at supercritical state shows particularly favorable thermodynamic properties for closed-loop Brayton and Rankine cycles. High density, close to a liquid, and low viscosity, close to a gas, drive to achieve higher energy conversion efficiency with smaller size turbines and components. Since minimizing the sCO2 leakage flows drives to a further increasing of overall efficiency, dry gas seals (DGS) are considered as a key enabling technology for achieving this purpose and for achieving a carbon footprint in line with the increasingly stringent targets. DGSs are gas-lubricated, mechanical, noncontacting, end-face seals, consisting of a mating (rotating) ring and a primary (stationary) ring. The operating equilibrium clearance of the seal is determined by the balance of opening dynamic forces, mainly depending on angular velocity and grooves shape, and closing forces caused by pressure gradients and spring force. Due to high rotational speeds, typical small size sealing gaps (order of magnitude of Micron), high fluid pressure and density, the heat generated by friction through the seal has a large impact on the temperature distribution, therefore a thermal design is needed to stay below the seal allowable temperature; this requirement has been even amplified in the last years with the DGS application to hot turbomachinery. Nowadays, numerical conjugate heat transfer (CHT) analysis is a good industrial practice to quantify the thermal distribution in turbomachinery components. On the other hand, due to different order of magnitude of secondary flows cavity sizes and DGS seal gaps, simulating the whole fluid domain with three-dimensional (3D) computational fluid dynamic (CFD) calculation could drive to prohibitive computational costs. In this regard, this paper presents a fast numerical iterative procedure based on a commercial one-dimensional flow network modeler (altair flow simulator), with real gas effects included, coupled with a commercial finite element solver (ansys mechanical). Additional 3D CFD simulations are carried out to enhance the predictability of the fluid solver in specific critical areas. The proposed procedure is applied and validated in a DGS specific test bench designed, owned and operated by Flowserve. The validation dataset has been generated operating the DGS in the test bench at 15 different conditions in terms of angular velocity and housing temperature with sCO2 as working fluid aligned with those expected on the unit. Test rig consists of a rotor and housing where the turbomachine operating condition (pressure, speed, temperature and sealing fluid) are mirrored to verify the seal performance. The rig is equipped with test seal and a plug seal mounted in a back-to-back configuration. Data set used for this comparison is composed by thermocouples on the statoric rings, retainers and housing of each seal, operating at five different angular speeds and three minimum levels of housing temperature (100 °C, 210 °C, and 250 °C). These temperatures are designed to mirror turbomachinery conditions around the seal, and, if friction heat is not enough to guarantee them, a series of 18x1 kW heating elements circumferentially distributed in the test bench housing, are activated. The nominal operating condition has been considered as the starting point of the model predictions and, there, several sensitivity analyses have been carried out to align the model to test bench measurements; then, the selected configuration has been frozen and used to assess the model performance on other operating conditions. The numerical results have shown a good agreement with experimental data at each operating condition in terms of punctual temperatures previously described and with extremely low computational times.

Design of nonlinear control method for pressure of pintle solid rocket motor

A pressure control method that incorporates parameter adaptation has been devised for the pressure control system of pintle solid rocket motors, which exhibit notable nonlinearities and uncertainties in parameters. Firstly, the mathematical relationship between pressure and pintle displacement is derived using the zero-dimensional interior ballistic model., and the state space equation is deduced by incorporating the dynamics of motor inertia load. Secondly, by capitalizing on the robustness of robust control, the parameter identification capabilities of adaptive control, and the rigor of Lyapunov stability theory, the proposed approach enables precise control of the pintle position while effectively addressing uncertainties, thereby enhancing the overall performance and stability of the system. Finally, the aforementioned theoretical framework has been validated through rigorous numerical simulations. The findings demonstrate a notable enhancement in the pressure response speed of the adaptive robust controller, with improvements of 10.01 % and 13.16 %, 0.03 % and 1.54 %, 0.06 % and 22.39 % in different orders of magnitude of free volume as compared to the robust controller and PID controller, respectively. Moreover, it is evident that the adaptive robust controller relies on the accuracy of the model. The applied controller demonstrates notable advantages in terms of stability, robustness, and accuracy, thereby substantially enhancing the overall performance of the pressure control system.

Equal-order finite element method for the Stokes equations with variable viscosity

In this brief note, we extend the initial investigation proposed in John et al. (2016) to study the Stokes equations with variable viscosity considering a stabilized finite element scheme based on equal order polynomials for approximating the velocity and the pressure. We establish optimal a priori error estimates for this new stabilized scheme, which are further confirmed by numerical tests. Moreover, these tests show a weak viscosity dependence in the error bounds for different orders of magnitude between νmax and νmin.

Applying recurrent neural networks to predict the work function of metal adatom adsorption on graphene

The barrier height has a large impact on the performance of transistors, lasers, and solar cells. To tune such a barrier height, a bidirectional long short-term memory network (LSTM) model is proposed to predict the work function of adsorbed metal atoms on graphene. The largest relative errors predicted by the proposed model compared to those obtained from first-principles calculations are less than 10 %. However, more than one order of magnitude difference in field-emission currents can be caused by such errors according to calculations. It implies that the proposed model can be used to quickly screen surface structures with its work function being around a target work function before performing first-principles calculations. Thus, it can save a lot of computing costs and time costs. The selected adsorbed metal atoms at different sites on graphene can be implemented to improve the performance of graphene-based devices by using the proposed method.PACS numbers85.30.De, 85.30.Tv, 73.40.Kp.

AusLAMP shines a light on space weather hazards in the Australian high-voltage power grid

A geomagnetic storm, also known as a geomagnetic disturbance (GMD), is a major disturbance of the Earth’s magnetic field caused by solar activity. A geomagnetic storm induces electric currents in the Earth that feed into power lines through substation neutral earthing, causing instabilities and even blackouts in electricity transmission systems. The intensity of geomagnetically induced currents (GICs) is closely associated with the electrical conductivity of the surrounding geology. In this paper, we analyse one of the most well-known geomagnetic storms, the 1989 “Québec storm” and 688 magnetotelluric (MT) survey sites from the Australian Lithospheric Architecture Magnetotelluric Project (AusLAMP) to gain insight into the space weather hazard posed for Australia's modern-day power grids. Transmission lines may exhibit local maxima at differing times depending on their spatial orientation and length with respect to the time-varying magnetic field. Localised peak voltages over 100 V can be observed on some individual lines. This assessment identifies the distribution of GICs in south-eastern Australia for the 1989 Québec storm and transmission lines that are more vulnerable to GICs. It is relevant to national strategies and risk assessment procedures to mitigate space weather hazards in the Australian high-voltage power grid and the design of a more resilient power transmission system. We also analyse the 2015 “St Patrick’s Day storm” to study under-estimation of the space weather hazard associated with the band-limited geomagnetic data and MT data sets. Key points The subsurface geology has a great influence on the intensity of geomagnetically induced electric fields, potentially causing up to three orders of magnitude difference between conductive basins and resistive cratonic regions in south-eastern Australia. Analysis using the 1989 “Québec geomagnetic storm” and AusLAMP magnetotelluric data shows the intensity of the geoelectric fields in south-eastern Australia could reach up to 5 [V/km]. Geomagnetically induced voltages in the Australian high-voltage power grid could be in excess of 100 V in some transmission lines for a geomagnetic storm with intensity comparable with the 1989 Québec geomagnetic storm.

Identification and transcriptome analysis of the R2R3-MYB gene family in Haloxylon ammodendron

The MYB transcription factor family is widespread in plants and plays an important role in plant growth and development as well as in plant responses to stress. The MYB transcription factor family has been identified in a variety of organisms; however, it has not been identified and analysed in the desert plant Haloxylon ammodendron. In this study, R2R3-MYB genes were identified and analysed using a bioinformatic approach. A total of 78 R2R3-MYB genes were identified and named according to their position on the chromosome. The R2R3-MYB genes were unevenly distributed on nine chromosomes. Phylogenetic analysis showed that the HaMYB genes were all divided into 31 subfamilies. Covariance analysis revealed the presence of three pairs of fragmentary duplicated genes in H. ammodendron (HaMYB54 and HaMYB17, HaMYB44 and HaMYB36, HaMYB42 and HaMYB27). Gene structure and conserved structural domain analysis revealed different subgroups with different orders of magnitude of variation in gene structures and conserved structural domains. Analysis of cis-elements showed that the cis-acting elements of HaMYBs were mainly associated with hormone and abiotic stress responses. Real-time quantitative PCR was used to detect the expression levels of HaR2R3-MYB genes, and six HaR2R3-MYB genes were found to respond to salt stress and six HaR2R3-MYB genes to drought stress, with HaMYB22 and HaMYB27 showing upregulated expression under both stresses. Transcriptome analysis showed that HaMYB63 was significantly differentially expressed in the assimilated branches of H. ammodendron, and the subcellular localization of this protein showed that it was located in the nucleus and had transcriptional self-activating activity. These results provide a theoretical basis for further studies on the functions of the R2R3-MYB gene family and the molecular mechanisms of resistance in H. ammodendron.

Predicting reaction behavior of tethered polymers in shear flow.

Kinetics of force-mediated chemical reactions of end-tethered polymers with varying chain length N in varying shear rate flow γ̇ are explored via coarse-grained Brownian dynamics simulations. At fixed γ̇, force F along a polymer increases linearly with N as previously predicted; however, contrary to existing theory, the F(N) slope increases for N above a transition length that exhibits minimal dependence on γ̇. Force profiles are used in a stochastic model of a force-mediated reaction to compute the time for x percent of a polymer population to experience a reaction, tx. Observations are insensitive to the selected value of x in that tx data for varying N and γ̇ can be consistently collapsed onto a single curve via appropriate scaling, with one master curve for systems below the transition N (small N) and another for those above (large N). Different force scaling for small and large N results in orders of magnitude difference in force-mediated reaction kinetics as represented by the population response time. Data presented illustrate the possibility of designing mechano-reactive polymer populations with highly controlled response to flow across a range in γ̇.

42CrMo4 steel flow behavior characterization for high temperature closed dies hot forging in automotive components applications

The application of new forming processes as the high temperature hot forging in closed dies in an industrial environment still requires further investigation due to the lack of flow stress data at these temperatures. To determine the flow behavior of the 42CrMo4 steel at high temperatures hot compression tests have been carried out in a Gleeble® 3800 thermomechanical tester for a temperature range that covers the material behavior from the hot forging until the Nil Ductility Temperature (1250 °C-1375 °C) and for three different orders of magnitudes for the strain rates (0.1 s−1, 1 s−1 and 10 s−1). Then, the Hansel-Spittel model, widely used in automotive commercial software as FORGE®, has been employed to obtain the adequate constants of the constitutive equation for high temperatures.Finally, the newly obtained flow behavior model has been validated by comparison between experimental and simulated compression tests and by the process simulation of a commercial automotive component comparing the results of the simulation with the already made experimental tests in a laboratory cellule of the new technology.Hence, this paper shows the procedure for the determination and the obtention of a new constitutive model for the 42CrMo4 steel flow stress characterization at a temperature range between 1250 °C–1375 °C. This will contribute in the knowledge of material flow stress behavior models at high temperatures and will allow the prediction or simulation of high temperature hot forging in closed dies processes, enhancing the possibility of the application of these technologies from an industrial point of view.

Validating a Promoter Library for Application in Plasmid-Based Diatom Genetic Engineering.

While diatoms are promising synthetic biology platforms, there currently exists a limited number of validated genetic regulatory parts available for genetic engineering. The standard method for diatom transformation, nonspecific introduction of DNA into chromosomes via biolistic particle bombardment, is low throughput and suffers from clonal variability and epigenetic effects. Recent developments in diatom engineering have demonstrated that autonomously replicating episomal plasmids serve as stable expression platforms for diverse gene expression technologies. These plasmids are delivered via bacterial conjugation and, when combined with modular DNA assembly technologies, provide a flexibility and speed not possible with biolistic-mediated strain generation. In order to expand the current toolbox for plasmid-based engineering in the diatom Phaeodactylum tricornutum, a conjugation-based forward genetics screen for promoter discovery was developed, and application to a diatom genomic DNA library defined 252 P. tricornutum promoter elements. From this library, 40 promoter/terminator pairs were delivered via conjugation on episomal plasmids, characterized in vivo, and ranked across 4 orders of magnitude difference in reporter gene expression levels.

Allometric-kinetic model predictions of concentration ratios for anthropogenic radionuclides across animal classes and food selection

Protection of the environment from radiation fundamentally relies on dose assessments for non-human biota. Many of these dose assessments use measured or predicted concentrations of radionuclides in soil or water combined with Concentration Ratios (CRs) to estimate whole body concentrations in animals and plants, yet there is a paucity of CR data relative to the vast number of potential taxa and radioactive contaminants in the environment and their taxon-specific ecosystems. Because there are many taxa each having very different behaviors and biology, and there are many possible bioavailable radionuclides, CRs have the potential to vary by orders-of-magnitude, as often seen in published data. Given the diversity of taxa, the International Commission on Radiological Protection (ICRP) has selected 12 non-human biota as reference animals and plants (RAPs), while the U.S. Department of Energy (DOE) uses the non-taxon specific categories of terrestrial, riparian, and aquatic animals. The question we examine here, in part, is: are these RAPs and categorizations sufficient to adequately protect all species given the broad diversity of animals in a region? To explore this question, we utilize an Allometric-Kinetic (A-K) model to calculate radionuclide-specific CRs for common animal classes, which are then further subcategorized into herbivores, omnivores, carnivores, and invertebrate detritivores. Comparisons in CRs among animal classes exhibited only small differences, but there was order of magnitude differences between herbivores, carnivores, and especially detritivores, for many radionuclides of interest. These findings suggest that the ICRP RAPs and the DOE categories are reasonable, but their accuracy could be improved by including sub-categories related to animal dietary ecology and biology. Finally, comparisons of A-K model predicted CR values to published CRs show order-of-magnitude variations, providing justification for additional studies of animal assimilation across radionuclides, environmental conditions, and animal classes.

Sensor fault reconstruction for wind turbine benchmark model using a modified sliding mode observer

<p><span lang="EN-GB">This paper proposes a fault diagnosis scheme applied to a wind turbine system. The technique used is based on a modified sliding mode observer (SMO), which permits the reconstruction of actuator and sensor faults. A wind turbine benchmark with a real sequence of wind speed is exploited to validate the proposed fault detection and diagnosis scheme. Rotor speed, generator speed, blade pitch angle, and generator torque have different orders of magnitude. As a result, the dedicated sensors are susceptible to faults of quite varying magnitudes, and estimating simultaneous sensor faults with accuracy using a classical SMO is difficult. To address this issue, some modifications are made to the classic SMO. In order to test the efficiency of the modified SMO, several sensor fault scenarios have been simulated, first in the case of separate faults and then in the case of simultaneous faults. The simulation results show that the sensor faults are isolated, detected, and reconstructed accurately in the case of separate faults. In the case of simultaneous faults, with the proposed modification of SMO, the faults are precisely isolated, detected, and reconstructed, even though they have quite different amplitudes; thus, the relative gap does not exceed 0.08% for the generator speed sensor fault.</span></p>

Micro-mechanisms of deformation and strengthening during high pressure torsion of CoCuFeMnNi high entropy alloy

The equiatomic FCC CoCuFeMnNi HEA subjected to high pressure torsion (HPT) till 5 turns, showed a fourfold increase in hardness and three orders of magnitude decrease in grain size with an insignificant change in strain rate sensitivity and activation volume. There is a gradual transition from planar slip at low strain to twinning followed by shear banding at high strain accompanied by conversion of low angle to high angle grain boundaries, resulting in average grain size of 55 ± 33 nm at the periphery of 5 turn HPT sample. Atom probe tomography revealed that nano-clusters present in FCC matrix in the homogenized sample underwent partial dissolution during HPT to increase the copper concentration from 8.24 ± 3.29 to 17.02 ± 1.51 atomic%, contributing to significant solid solution strengthening in addition to dislocation and grain size strengthening, leading to tremendous increase in hardness (539 to 1941 MPa). Transient instrumented micro and nano-indentation tests yield activation volume between 12 and 17 b3 for the homogenized and HPT processed samples with three orders of magnitude difference in grain size and dislocation density. This indicates that the dislocation–solute environment interaction is the rate controlling mechanism during the deformation of the investigated HEA. The present work provides a unique pathway to design high entropy alloys that can explore and utilize non-equilibrium solid solution strengthening as a major strengthening mechanism to achieve high strength.

Bulky Substituents Promote Triplet-Triplet Annihilation Over Triplet Excimer Formation in Naphthalene Derivatives.

Visible-to-ultraviolet (UV) triplet-triplet annihilation photochemical upconversion (TTA-UC) has gained a lot of attention recently due to its potential for driving demanding high-energy photoreactions using low-intensity visible light. The efficiency of this process has rapidly improved in the past few years, in part thanks to the recently discovered annihilator compound 1,4-bis((triisopropylsilyl)ethynyl)naphthalene (N-2TIPS). Despite its beneficial TTA-UC characteristics, the success of N-2TIPS in this context is not yet fully understood. In this work, we seek to elucidate what role the specific type and number of substituents in naphthalene annihilator compounds play to achieve the characteristics sought after for TTA-UC. We show that the type of substituent attached to the naphthalene core is crucial for its performance as an annihilator. More specifically, we argue that the choice of substituent dictates to what degree the sensitized triplets form excimer complexes with ground state annihilators of the same type, which is a process competing with that of TTA. The addition of more bulky substituents positively impacts the upconverting ability by impeding excimer formation on the triplet surface, an effect that is enhanced with the number of substituents. The presence of triplet excimers is confirmed from transient absorption measurements, and the excimer formation rate is quantified, showing several orders of magnitude differences between different derivatives. These insights will aid in the further development of annihilator compounds for solar energy applications for which the behavior at low incident powers is of particular significance.

Community Prosperity/Poverty (Prospov) Maps: Development and Usefulness

ABSTRACT The number of poor people and the total number of people in United States counties are strongly and non-linearly correlated, illustrated by power laws. The total number of people and the number of enterprises in U.S. counties and micropolitan statistical areas are also non-linearly correlated. Graphs of power law data points of the latter relationship visually map the relative prosperity/poverty levels of more than 3000 counties or more than 500 micropolitans despite orders of magnitude differences in population or enterprise numbers. The utility of Prospov maps is illustrated by superimposition of different socioeconomic and entrepreneurial characteristics on them.

Substituent Dependence on the Reactions of Criegee Intermediates with Carbon Dioxide and Carbon Monoxide.

Criegee intermediates (CIs), R1 R2 COO, are active molecules produced in the atmosphere from the ozonolysis of alkenes. Here, we systematically evaluated the reactivity of ten CIs with carbon monoxide and carbon dioxide using CCSD(T)-F12/cc-pVTZ-F12//B3LYP/6-311+G(2d,2p) energies and transition state theory. Many previous studies focused on alkyl substitution, but here we evaluated both alkyl and vinyl substitution toward the reactivity by studying five anti-type CIs: CH2 OO, anti-CH3 CHOO, anti-cis-C2 H5 CHOO, anti-trans-MACRO, anti-cis-MACRO; and five syn-type CIs: syn-CH3 CHOO, (CH3 )2 COO, syn-trans-C2 H5 CHOO, syn-trans-MVKO, and syn-cis-MVKO. Our study showed that reactions involving CO2 have a large substituent dependence varying nearly five orders of magnitude, while those involving CO have a much smaller two orders of magnitude difference. Analysis based on the strain interaction model showed that deformation of the CI is an important feature in determining the reactivity with CO2 . On the other hand, we used the OO and CO bond ratios to analyze the zwitterionic character of the CIs. We found that vinyl substitution with π-conjugation results in smaller zwitterionic character and lower reactivity with CO. Lastly, the reactivity of CIs with CO as well as CO2 were found to be not fast enough to be important in an atmospheric context.

Digital Competence Development in Public Administration Higher Education

Today, citizens’ digital readiness and competence are competitive factors. While users with a high level of digital competence are usually associated with intensive and conscious use by consumers, those with a lower level of competence are characterized by passive consumer use and lagging in technology. It is essential to continuously develop and monitor competence levels because digital skills, the way digital tools are used, and the effects of use are interlinked. The importance of digital competence is also evident in public administration because its presence affects the quality of public services, which has an impact on the entire population. In this social aspect, digital competence is extremely important for public administration employees. In our study, we aim to investigate the input competence level of undergraduate (BA) students in public administration, and the output competence level reached after one semester in targeted training. We analyze the values in several dimensions and draw conclusions. When measuring digital competence, we relied on the EU reference material, the Citizen Digital Competence Framework, based on digital competence areas and proficiency levels such as information and data literacy, communication and collaboration, digital content creation, safety, and problem solving. The DigCompSat self-assessment questionnaire was used for the survey. The result of the study was an order of magnitude difference between the self-assessment and the real level of competence of the students. It can be useful for respondents to realize where they have gaps in their knowledge and competence. This is what is referred to as a ’change in attitude‘ in our study. There are factors related to gender, age, and prior training that influence the potential shifts between the segments. It was also found that the above factors applied differently in each range of competence. Concerning implementation of this research, it can be assumed that the larger amplitude movements may not necessarily be knowledge or skills, but rather ’changes in attitude’. Its practical importance might lie in the possibility to orient students.

Elastic and plastic mechanical properties of lithium measured by nanoindentation

Metallic lithium is the desired anode material for high energy density solid state batteries and shows a factor of four range in elastic modulus and two orders of magnitude difference in creep properties dependent on sample preparation and testing method. In this paper we use in-situ nanoindentation to measure the anisotropic mechanical properties from the BCC crystal structure and the effect of strain-rate and temperature, which have an impact on battery cycle performance. This work clarifies the reasons for the range of property values reported in the literature with a global equation for yield strength with strain-rate. From this information conclusions can be drawn around variables to optimise in order to minimise the required pressure for a chosen stripping critical current in solid state batteries.

In-situ characterisation of fluvial dune morphology and dynamics under limited sediment supply conditions, Seine River, France

Dune dynamics and associated sedimentary fluxes have been estimated over a period of a week in the river Seine characterised by limited sediment supply. Distributed into two corridors, typical medium and small dunes associated with fluvial environments have been characterised from multibeam data acquired on four dates, 23-29 March 2021, after a limited peak flood. Dune morphometric parameters have been quantified on cross-dune 1 m spacing of bed elevation profiles and dune migration rates have been calculated by analysing successive multibeam acquisitions. Evidence of limited sediment supply conditions have been recognised from areas uncovered by mobile sediment in the troughs between medium dunes. Under such conditions, bedload transport associated with dune migration has been estimated using three methods: differential bathymetry, dune tracking and the Van Rijn empirical formula using a correction factor accounting for limited sediment supply conditions. The three methods provide similar bedload fluxes (less than an order of magnitude difference), and the small differences are related to input data uncertainties and the capability of these methods to capture sediment transport processes, such as sediment bypassing dunes. Based on field observations, this paper brings new constrains to the relationships between dune morphological parameters, migration rates and sedimentary fluxes and environmental parameters (sediment grain size, flow velocity and water depth) under limited supply conditions in a real river.

On a point kinetic with explicit presence of neutron poisons: reactivity decomposition according to long time scales

The present work consists of deducing the point kinetics model considering neutron absorber poisons from the neutron diffusion equation. When considering poisons products, the non-linear system has different orders of magnitude in short and long time scales. The first one represents operational reactor control, whereas the second is due to the change of the chemical composition of the nuclear fuel as a result of burn-up. This represents a first step in a new direction, as it shows how we arrived at the extension of the point kinetics model considering Xenon-135 and Samarium-149 poisons. The non-linear system is solved using the Adomian decomposition method that expands the non-linear terms into an infinite series, obtaining a recursive system, where the recursion initialization is a homogeneous linear equation and the subsequent recursion steps consider the non-linear contributions as source terms constructed from previous recursion steps. The formulation of the source terms of the decomposition method is shown. In order to demonstrate the robustness of the current approach to this type of problem, case studies are presented where nuclear fuel uses reused elements up to third generation, taking a step in a new direction where poisons are already present in the reactor initially.

Virtual screening strategy for anti-DPP-IV natural flavonoid derivatives based on machine learning

Flavonoids, especially their inhibitory effect on DPP-IV activity, have been widely recognized for their antidiabetic effects. However, the variety of natural flavonoid derivatives is very rich, and even subtle structural differences can lead to several orders of magnitude differences in their inhibitory activities against DPP-IV, which makes it challenging to find novel and potent anti-DPP-IV flavonoid derivatives experimentally. Therefore, there is an urgent need to develop an efficient screening pipeline that targets active natural products. Here, we propose a fusion strategy based on a QSAR model, and to simplify this process, it was applied to the discovery of flavonoid derivatives with potent anti-DPP-IV activity. First, the high-quality QSAR model ( = 0.816, MAEtest = 0.14, MSEtest = 0.026) was composed of seven key molecular property parameters, which were constructed with the genetic algorithm (GA) and passed the leave-one-out cross-validation evaluation. A total of 1,668 flavonoid derivatives were obtained from the natural product enriched by NPCD based on molecular fingerprint similarity (> 0.8). Further, the enriched flavonoid derivatives were further predicted and screened using the QED score combined with the QSAR model, and a total of 33 flavonoid derivatives (IC50pre < 6.5 μM) were found. Subsequently, three flavonoid derivatives (5,7,3’,5’-tetrahydroxyflavone, 3,7-dihydroxy-5,3’,4’-trimethoxyflavone, and 5,7,2’,5’-tetrahydroxyflavone) with highly effective anti-DPP-IV activity were obtained by ADMET analysis. Finally, the DPP-IV inhibitory potential of these three flavonoid derivatives was verified by 100 ns MD simulation and MM/PB(GB)SA. Communicated by Ramaswamy H. Sarma