Aspects Of Process Research Articles

Test Coverage in Microservice Systems: An Automated Approach to E2E and API Test Coverage Metrics

Test coverage is a critical aspect of the software development process, aiming for overall confidence in the product. When considering cloud-native systems, testing becomes complex, as it becomes necessary to deal with multiple distributed microservices that are developed by different teams and may change quite rapidly. In such a dynamic environment, it is important to track test coverage. This is especially relevant for end-to-end (E2E) and API testing, as these might be developed by teams distinct from microservice developers. Moreover, indirection exists in E2E, where the testers may see the user interface but not know how comprehensive the test suits are. To ensure confidence in health checks in the system, mechanisms and instruments are needed to indicate the test coverage level. Unfortunately, there is a lack of such mechanisms for cloud-native systems. This manuscript introduces test coverage metrics for evaluating the extent of E2E and API test suite coverage for microservice endpoints. It elaborates on automating the calculation of these metrics with access to microservice codebases and system testing traces, delves into the process, and offers feedback with a visual perspective, emphasizing test coverage across microservices. To demonstrate the viability of the proposed approach, we implement a proof-of-concept tool and perform a case study on a well-established system benchmark assessing existing E2E and API test suites with regard to test coverage using the proposed endpoint metrics. The results of endpoint coverage reflect the diverse perspectives of both testing approaches. API testing achieved 91.98% coverage in the benchmark, whereas E2E testing achieved 45.42%. Combining both coverage results yielded a slight increase to approximately 92.36%, attributed to a few endpoints tested exclusively through one testing approach, not covered by the other.

Framework for the analysis and comparison of e-assessment systems

The use of technology within the education sector affects many aspects of the learning process, including assessment. Electronic assessment presents many advantages over traditional paper based methods and it is being widely used by teachers and educational institutions. The progressive acceptance and use of e-assessment has resulted in the development of a panoply of e-assessment systems. This paper aims to propose a framework for the analysis and comparison of e-assessment systems, to support the selection of the most suitable assessment instruments. The proposed framework is composed of eight criteria, variety of design options, scalability, security, access and usability, feedback features, personalisation, cost and interoperability, which were overall validated by the viewpoints of educational experts via an online questionnaire.

Evaluation of Blood Transfusion Request form: The Experience in a Tertiary Health Facility in Jos, Nigeria

Background: There is a thin line between a safe blood transfusion and transfusion-related fatality hence the need to be diligent in every aspect of the blood transfusion process. Appropriate and complete documentation on a blood transfusion request form is one of the most important preanalytic activities serving as a communication tool between the clinician and the blood transfusion laboratory personnel. Aims: To evaluate compliance with appropriate and complete documentation of information on our blood transfusion request forms for a reliable preanalytic process towards an efficient blood transfusion service. Study Design: It is a retrospective study. Place and Duration of Study: Blood Bank of the Jos University Teaching Hospital between January to December 2023. Methodology: Six thousand, three hundred and sixty (6360) blood transfusion request forms from the Jos University Teaching Hospital Blood bank were evaluated for complete or incomplete documentation retrospectively and results were presented in frequencies and percentages. Results: There was 100% compliance in filling in the patients' surnames and other names as well as the laboratory number and blood groups of the patients while only 4779 (75.14%) filled in the patients' ages with 1416(22.26%) using the prefix of adult(ad) while 165(2.59%) fail to document the patients' age. There were 2829 (44.48%) males with 3522 (55.38%) females while no sex was indicated in 9 of the reviewed forms. Obstetrics history has the least cumulated documented response of 0.38% while a significant 1008 (15.85%) did not indicate either blood grouping or blood grouping with cross-match request. Conclusion: Appropriate and complete documentation of information on blood transfusion request forms is a problem among clinicians and will require continuous education on its importance, periodic auditing, provision of electronic data system and attitudinal change for a better blood transfusion compatibility service.

New method for measuring and analyzing the deformability and eccentricity of the ferrule kilns.

Abstract In the industrial sector, particularly in the cement industry, the key aspect of the production process is the production of clinker through the use of a rotary kiln. Due to the large volume and high temperature involved, these complex structures are subjected to stress and deformation during operation. Therefore, it is crucial to conduct regular control measurements to verify the compliance of the basic geometric parameters. In this article, we examine the literature on various control techniques, with a particular focus on the misalignment of the rotating axis of the ferrule. To measure the rotating axis and ovality of the rotary kiln cylinder, a new data processing method was developed and subsequently implemented. This method was experimentally demonstrated by creating a prototype to validate it, and the results obtained by the prototype were then compared to those obtained by the coordinate measuring machine. 
The results indicate that the proposed method is effective for determining the real axis of the rotary kiln (eccentricity) and the ovality of the shell structure. With this purpose, the article proposes a new solution for processing spatial data using a mathematical method based on the geometric parameters of the shell structure. This study can be used to develop tools for controlling rotary kilns, particularly in the data collection process.

Inclusive peer review: Reflections on an adapted citizens' jury with people with learning disabilities

AbstractBackgroundInclusive research is widely accepted as an essential part of the process to democratise knowledge creation and dissemination. However, while peer review is an important part of academic publishing, the potential to include people with learning disabilities in this element of the research process has not previously been explored using a deliberative approach.MethodsAccessibility adaptations were made to the citizens' jury approach enabling people with learning disabilities to participate. Sixteen adults with mild to moderate learning disabilities were recruited to participate in the adapted citizens' jury. Jury members took part in capacity‐building workshops to develop their knowledge of research and research processes. Six expert witnesses presented evidence to the citizens' jury and were questioned on aspects of inclusive research, representation, peer review and academic publishing processes. Facilitators supported citizens' jury members to reflect on the evidence presented and to develop recommendations for inclusive peer review.FindingsThe citizens' jury was an effective inclusive research approach in this case. Jurors made recommendations related to the question of inclusive peer review: inclusive reviews should be done by groups rather than individuals; the research under review must be in accessible formats and on relevant topics; reviewers need sufficient time to conduct reviews; and diverse groups of people with learning disabilities should be involved.ConclusionsPeople with learning disabilities appreciate the importance of peer review but do not necessarily want to participate in it. This jury suggested creative approaches to disseminating, reviewing and engaging with research, including building more opportunities for dialogue between researchers and self‐advocates. The adapted citizens' jury was a novel and effective method of supporting deliberation on this topic but other approaches to including the views and experiences of those with more severe learning disabilities should be explored.

A fully-coupled FEM-based 2D metallo-thermo-mechanical model of laser-assisted machining of Ti-6Al-4V - a focus on residual stresses

The complex interaction between the laser beam, the workpiece, and the cutting tool during laser-assisted machining (LAM) can result in considerable thermal gradients, variational strains and microstructural phase transformations, ultimately leading to residual stresses. This study presents a finite element-based model for the LAM of Ti-6Al-4V alloy, integrating the material’s metallurgical transformations and thermo-mechanical behaviour to predict residual stresses. The thermal, mechanical, and metallurgical aspects of the LAM process are fully-coupled in the model, accurately capturing chip formation and serration, while also accommodating strains induced by metallurgical transformations. Implemented within the finite element software, ABAQUS, the model’s predictions for surface residual stresses align closely (¿90%) with experimental data from literature. Notably, the model elucidates the transition of surface residual stresses towards tensile nature due to laser heating in LAM. The results reveal that the metallurgical transformation exerts a more pronounced influence at lower cutting speeds. Moreover, surface residual stresses tend towards tensile nature with increased laser power but shift towards compressive nature with higher laser-tool gap, cutting speed, and feed. Depth-wise residual stress distributions underscore the significant impact of laser power, speed, and feed compared to laser-tool gap. The proposed model can be used to optimise the LAM process and improve the quality and reliability of the finished products.

Bio2Py: An API for integrating Python with BioWin for enhanced data acquisition in wastewater treatment simulations

Commercial simulators for modeling wastewater treatment processes (WWTPs), such as BioWin, play a crucial role for optimizing the design, operation, and control of treatment facilities. These simulators offer fast and user-friendly interfaces and can be employed to enhance the efficiency of wastewater treatment plants. However, a notable limitation of BioWin and similar platforms is the lack of direct integration with Python®, a programming language renowned for its versatility and extensive data analysis and machine learning libraries. Bridging this gap constitutes an opportunity to significantly improve the simulation process by leveraging Python's capabilities. The Python package Bio2Py (BioWin to Python) is presented as a compelling solution, reconciling BioWin's specialized functionality and Python's automation and data processing strengths. By utilizing Python's PyAutoGUI package, Bio2Py automates various aspects of the simulation process, such as loading influent data, running simulations, and saving simulation results without manual intervention. The integration of BioWin with Python not only speeds up the workflow by automating repetitive tasks but also opens new possibilities, such as parameter calibration for specific wastewaters and using BioWin as a data generator for machine learning applications. This brief communication presents the Bio2Py API, illustrating its use and applicability through a simple implementation example. Bio2Py's ability to automate and optimize various aspects of wastewater treatment process simulation, including data acquisition, and its potential use for process variable optimization and parameter tuning, positions it as a valuable tool for engineers and researchers who work in this field.

A mathematical model of the copper plating process in restoration of road transport equipment parts

Introduction. The use of restored parts of motor vehicles makes it possible to reduce the financial costs of repairing equipment. The cost of the restored parts should not exceed 50% of the cost of the new part. Increasing the productivity (deposition rate) of an electrolytic copper coating during the restoration of parts of motor vehicles requires taking into account the technological and economic aspects of the restoration process. The study of the factors (deposition conditions) that most affect the deposition process of the copper coating, the analysis of the experimental results and its statistical processing made it possible to optimize the technology of restoration of copper parts to create the most appropriate deposition modes with maximum productivity, thus reducing the cost of restoration of parts of motor vehicles. The purpose of the research is to develop a mathematical model of the effect of deposition conditions (electrolyte temperature, cathode current density) and electrolyte composition (concentration of copper sulfate and sulfuric acid) on the performance of the deposition process of copper coating, for further development of the most productive technology for restoring collectors of electric motors of motor vehicles.Materials and methods. The studies on equipment that allows obtaining the necessary data with the required accuracy were carried out. Mathematical processing using modern statistical data processing tools that excluded possible errors, providing to obtain the dependence of factors with the necessary accuracy was carried out.Results. In the course of studies of copper sulfate electrolytes to obtain an electrolytic copper coating, with the further development of technology for the restoration of automotive parts, it became necessary to determine the effect of deposition conditions – “factors” (cathode current density, electrolyte temperature, copper sulfate concentration, sulfuric acid concentration) on the deposition rate – “response”. It was found that the factor “cathode current density” and the combination of factors “cathode current density” and “sulfuric acid concentration” are the most significant. The deposition conditions in order to obtain the most productive technology for restoring collectors of electric motors of motor vehicles by depositing a copper coating have been optimized. According to the obtained model, the optimal values of the deposition conditions for obtaining the maximum deposition rate are the electrolyte temperature of 35...40 ° C, the cathode current density of more than 5 A/Dm2, the concentration of copper sulfate 200...250 g/l, the concentration of sulfuric acid 40...70 g/l.

Integrative transcriptome analysis uncovers common components containing CPS2 regulated by maize lncRNA GARR2 in gibberellin response.

The combined transcriptome outcome provides an important clue to the regulatory cascade centering on lncRNA GARR2 and CPS2 gene in GA response. Long non-coding RNAs (lncRNAs) serve as regulatory components in transcriptional hierarchy governing multiple aspects of biological processes. Dissecting regulatory mechanisms underpinning tetracyclic diterpenoid gibberellin (GA) cascade holds both theoretical and applied significance. However, roles of lncRNAs in transcriptional modulation of GA pathway remain largely elusive. Gypsy retrotransposon-derived GIBBERELLIN RESPONSIVE lncRNA2 (GARR2) has been reported as GA-responsive maize lncRNA. Here a novel GARR2-edited line garr2-1 was identified, characteristic of GA-induced phenotype of increased seedling height and elongated leaf sheath. Transcriptome analysis indicated that transcriptional abundance of five genes [ent-copalyl diphosphate synthase2 (CPS2), ent-kaurene synthase4 (KS4), ent-kaurene synthase6 (KS6), ent-kaurene oxidase2 (KO2), and ent-kaurenoic acid oxidase1/Dwarf3 (KAO1/D3)] was elevated in garr2-1 for early steps of GA biosynthesis. Five GA biosynthetic genes as hub regulators were interlaced to shape regulatory network of GA response. Different transcriptome resources were integrated to discover common differentially expressed genes (DEGs) in the independent GARR2-edited lines GARR2KO and garr2-1. A total of 320 common DEGs were retrieved. These common DEGs were enriched in diterpenoid biosynthetic pathway. Integrative transcriptome analysis revealed the common CPS2 encoding the CPS enzyme that catalyzes the conversion of the precursor trans-geranylgeranyl diphosphate to ent-copalyl diphosphate. The up-regulated CPS2 supported the GA-induced phenotype of slender seedlings observed in the independent GARR2-edited lines GARR2KO and garr2-1. Our integrative transcriptome analysis uncovers common components of the GA pathway regulated by lncRNA GARR2. These common components, especially for the GA biosynthetic gene CPS2, provide a valuable resource for further delineating the underlying mechanisms of lncRNA GARR2 in GA response.

Policy Recommendations and Key Takeaway Points

Blue Papers was set up to connect academic and practical analysis of water, culture, heritage and sustainable development and provide concepts, methodologies and case studies to guide policymakers in developing value-based decisions and strategies. The first five issues of the journal brought together over 130 authors from academia, practice, private sector, major public institutions and NGOs. Their insights from multiple sectors and scientific fields – including policymaking, governance, water management, biology, urban planning, heritage and history – shed light on global and local dynamics, challenges and approaches to contemporary urgencies in the water sector and their impact on space, society and culture. The 85 articles so far published in Blue Papers have explored examples from 31 countries, highlighting positive and negative aspects of governance, historical processes and socio-cultural practices related to water.

Extreme-ultraviolet (EUV) observables of simulated plasmoid-mediated reconnection in the solar corona

Understanding the role of magnetic reconnection in the heating and dynamics of the solar atmosphere requires detailed observational data of any observable aspect of the reconnection process, including small-scale features such as plasmoids. Here, we examine the capability of active and upcoming instruments to detect plasmoids generated by reconnection in the corona including low-density regimes. We used the Bifrost code to perform simulations of plasmoid-mediated reconnection in the corona with a 2D idealized setup: a fan-spine topology with uniform density including thermal conduction. Through a forward-modeling of extreme-ultraviolet (EUV) observables, we checked whether our simulated plasmoids could be detected with the instruments of Solar Dynamics Observatory (SDO) and Solar Orbiter (SO), as well as the upcoming Multi-Slit Solar Explorer (MUSE) and Solar-C missions. Short-lived ($ 10-20$ s) small-scale ($ 0.2-0.5$ Mm) coronal plasmoids are not resolvable with the Atmospheric Imaging Assembly (AIA) on board SDO. In contrast, they could be captured with the EUV High-Resolution Imager at the Extreme Ultraviolet Imager (EUI-HRI$_ EUV $) of SO. The spatial and temporal high-resolution planned for the MUSE spectrograph (SG) is adequate to obtain full spectral information of these plasmoids. To achieve a sufficient signal-to-noise ratio (S/N) for sim 0.8 MK plasmoids in the MUSE/SG 171 channel, full-raster images are attainable for regions with electron densities above $10^9\ cm^ $, while sit-and-stare observations are recommended for lower-density regions. The future Solar-C mission could also capture these coronal plasmoids using the EUV High-Throughput Spectroscopic Telescope (EUVST), considering rapid changes in Doppler shift and line widths in different EUV lines caused by plasmoid motions along the current sheet. With the combined spectra of MUSE/SG and Solar-C/EUVST in multiple emission lines, along with high-resolution images from SO/EUI-HRI$_ EUV $ and MUSE/CI, it should be possible to gain new insights about plasmoid formation in the corona.

Beyond the Bell curve

Beyond the Bell curve

Identification of Novel Regulators of Leaf Senescence Using a Deep Learning Model.

Deep learning has emerged as a powerful tool for investigating intricate biological processes in plants by harnessing the potential of large-scale data. Gene regulation is a complex process that transcription factors (TFs), cooperating with their target genes, participate in through various aspects of biological processes. Despite its significance, the study of gene regulation has primarily focused on a limited number of notable instances, leaving numerous aspects and interactions yet to be explored comprehensively. Here, we developed DEGRN (Deep learning on Expression for Gene Regulatory Network), an innovative deep learning model designed to decipher gene interactions by leveraging high-dimensional expression data obtained from bulk RNA-Seq and scRNA-Seq data in the model plant Arabidopsis. DEGRN exhibited a compared level of predictive power when applied to various datasets. Through the utilization of DEGRN, we successfully identified an extensive set of 3,053,363 high-quality interactions, encompassing 1430 TFs and 13,739 non-TF genes. Notably, DEGRN's predictive capabilities allowed us to uncover novel regulators involved in a range of complex biological processes, including development, metabolism, and stress responses. Using leaf senescence as an example, we revealed a complex network underpinning this process composed of diverse TF families, including bHLH, ERF, and MYB. We also identified a novel TF, named MAF5, whose expression showed a strong linear regression relation during the progression of senescence. The mutant maf5 showed early leaf decay compared to the wild type, indicating a potential role in the regulation of leaf senescence. This hypothesis was further supported by the expression patterns observed across four stages of leaf development, as well as transcriptomics analysis. Overall, the comprehensive coverage provided by DEGRN expands our understanding of gene regulatory networks and paves the way for further investigations into their functional implications.

The dynamics of language shifts in migrant communities: Implications for social integration and cultural preservation

This study examines language shifts within migrant communities, focusing on the social and cultural implications of adopting a new dominant language while maintaining heritage languages. It explores the impact of these dynamics on community cohesion, identity, and intergenerational communication. The paper also discusses the role of educational and social policies in supporting multilingualism and cultural diversity as assets in the integration process. This paper delves into the multifaceted dynamics of language shifts within migrant populations and examines their profound implications for social integration and cultural preservation. Migrant communities undergo a complex linguistic adaptation process influenced by various factors, including historical contexts, socio-economic conditions, and government policies. The phenomenon of language shift, wherein migrants gradually adopt the dominant language of the host country while potentially losing proficiency in their native language, represents a fundamental aspect of this adaptation process. This paper explores the nuanced interplay between linguistic assimilation and cultural retention among migrants, highlighting the intricate mechanisms through which language shapes their sense of belonging and cultural identity. Language is a gateway to social integration, facilitating interactions with the host society and enhancing access to employment, education, and public services. However, the pursuit of linguistic assimilation often entails challenges such as discrimination, linguistic barriers, and feelings of alienation, posing significant obstacles to migrants' integration efforts. Moreover, the erosion of native languages within migrant communities can engender a sense of loss and disconnection from cultural heritage, raising concerns about preserving linguistic diversity and intergenerational transmission of cultural knowledge. This paper examines the role of language policies and educational initiatives in shaping language dynamics within migrant communities. Government interventions, ranging from language proficiency requirements for citizenship to bilingual education programs, profoundly influence migrants' linguistic trajectories and cultural adaptation experiences. Keywords: Language, Communities, Social Integration, Cultural Preservation, Policies, Multiculturalism.

Convergent validity between the school-age versions of the Sensory Processing Measure 2 (SPM2) and the Sensory Profile 2 (SP2): A pilot study.

The Sensory Processing Measure 2 (SPM2) and the Sensory Profile 2 (SP2) are two sensory processing scales often used by occupational therapists. The SPM2 and SP2 both claim to assess aspects of children's sensory processing. This cross-sectional study examined the convergent validity of the SPM2-Home Form (SPM2-HF) and Child SP2 for school-aged neurotypical children. Thirty parents/caregivers of neurotypical children aged 7 to 12 completed the SPM2-HF and the Child SP2 about their child. Spearman rho's correlation coefficient with bootstrapping was used to investigate the correlations among the sensory, behavioural, and quadrant scores of the Child SP2 and SPM2-HF subscale scores. Given the topic, consumers and community members were not involved in the design, execution, or write up of the study results. Several statistically significant correlations were found between the sensory and quadrant subscales of the Child SP2 with the SPM-HF. Strong to moderate correlations were established between the sensory subscales of the Child SP2 and the SPM2-HF, ranging from 0.40 to 0.74 (p< 0.05). Additionally, correlations between the quadrant subscales of the Child SP2 and the subscales of the SPM2-HF ranged from weak (0.38) to strong (0.77) correlations (p< 0.05). These results provide evidence of convergent validity between the SPM2-HF and Child SP2 for neurotypical school-aged children. Further research on the psychometric properties of the SPM2-HF and Child SP2 is recommended.

Azadirachta indica leaf extract based green-synthesized ZnO nanoparticles coated on spent tea waste activated carbon for pharmaceuticals and personal care products removal

Pharmaceuticals and personal care products (PPCPs) are emerging contaminants in aqueous systems, posing threat to both human health and environment. In prior research, predominant focus has been on examining various adsorbents for removing PPCPs from single-pollutant systems. However, no study has delved into simultaneous adsorption of PPCPs multi-pollutant mixture. This study evaluates performance of Azadirachta indica leaf extract-based green-synthesized ZnO nanoparticles coated on spent tea waste activated carbon (ZTAC) for removing sulfadiazine (SZN) and acetaminophen (ACN). Adsorption investigations were conducted in single-component (ACN/SZN) and binary-component (ACN + SZN) systems. The synthesized ZTAC was characterized using SEM, XRD, FTIR, EDX, porosimetry and pHpzc analysis. The study examines impact of time (1–60 min), dose (0.2–4 g/L), pH (2–12) and PPCPs concentration (1–100 mg/L) on ACN and SZN removal. Various kinetic and isotherm models were employed to elucidate mechanisms involved in sorption of PPCPs. Furthermore, synergistic and antagonistic aspects of sorption process in multi-component system were investigated. ZTAC, characterized by its crystalline nature and surface area of 980.85 m2/g, exhibited maximum adsorption capacity of 47.39 mg/g for ACN and 34.01 mg/g for SZN under optimal conditions of 15 min, 3 g/L and pH 7. Langmuir isotherm and pseudo-second-order kinetic model best-fitted the experimental data indicating chemisorption mechanism. Removal of ACN and SZN on ZTAC demonstrated synergistic nature, signifying cooperative adsorption. Overall, valorization of ZTAC offers effective and efficient adsorbent for elimination of PPCPs from wastewater.

PERANCANGAN SISTEM WAREHOUSE BERBASIS TEKNOLOGI OCR UNTUK MENINGKATKAN EFEKTIVITAS DAN EFISIENSI

PERANCANGAN SISTEM WAREHOUSE BERBASIS TEKNOLOGI OCR UNTUK MENINGKATKAN EFEKTIVITAS DAN EFISIENSI

Case report: Sepsis secondary to infected protracted parotid sialocele after maxillofacial oncologic surgery in a dog

An 8-year-old male intact mixed breed dog was treated for a 3.7×3×3.6 cm grade 1 multilobular osteochondrosarcoma (MLO) arising from the dorsal aspect of the right coronoid process with a coronoidectomy, a zygomectomy, and a caudal maxillectomy. Ten months later, the dog presented for a swelling near the right angular process, which was presumed to be a locoregional recurrence. Blood work and initial staging tests (abdominal ultrasound) had mild abnormalities of no clinical concern/significance. The dog was hospitalized with a plan for computed tomographic (CT) scan of skull and chest the following day. Overnight, the swelling rapidly increased, and the dog became laterally recumbent, febrile, and hypotensive. Laboratory evaluation revealed hypoglycemia, elevated lactate, and elevated band neutrophils with moderate toxicity, most consistent with sepsis. The dog was stabilized with fluid resuscitation, intravenous (IV) antibiotics, IV dextrose, and pressor support. Once stabilized, a contrast CT scan was performed, which revealed evidence of an infected parotid gland sialocele. To our knowledge, this is the first veterinary case that describes sepsis secondary to an infected protracted parotid sialocele.

Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design.

Covalent inhibition offers many advantages over non-covalent inhibition, but covalent warhead reactivity must be carefully balanced to maintain potency while avoiding unwanted side effects. While warhead reactivities are commonly measured with assays, a computational model to predict warhead reactivities could be useful for several aspects of the covalent inhibitor design process. Studies have shown correlations between covalent warhead reactivities and quantum mechanic (QM) properties that describe important aspects of the covalent reaction mechanism. However, the models from these studies are often linear regression equations and can have limitations associated with their usage. Applications of machine learning (ML) models to predict covalent warhead reactivities with QM descriptors are not extensively seen in the literature. This study uses QM descriptors, calculated at different levels of theory, to train ML models to predict reactivities of covalent acrylamide warheads. The QM/ML models are compared with linear regression models built upon the same QM descriptors and with ML models trained on structure-based features like Morgan fingerprints and RDKit descriptors. Experiments show that the QM/ML models outperform the linear regression models and the structure-based ML models, and literature test sets demonstrate the power of the QM/ML models to predict reactivities of unseen acrylamide warhead scaffolds. Ultimately, these QM/ML models are effective, computationally feasible tools that can expedite the design of new covalent inhibitors.

Tensile behavior of polycarbonate: key aspects for accurate constitutive modelling and simulation

Polycarbonate (PC) is a thermoplastic polymer used in many engineering applications such as safety devices and aerospace components. However, the unique behavior of PC under tensile load and its effects on the estimation of its constitutive curve are often overlooked in the literature, neglecting to consider crucial aspects of the characterization process. This work carries out a comprehensive analysis of the mechanical behavior of PC to understand the key points for accurate constitutive modeling and simulation of its static tensile performance, including its unconventional deformation mechanisms. The work starts from the accurate analysis of a representative experimental static tensile test on a rectangular section PC specimen and the evaluation of its true stress-strain curve. This analysis, carried out considering the classic length-based approach and the more accurate area-based approach, makes it possible to evaluate in detail the peculiar tensile behavior of this material. The mathematical form of the PC true stress-strain curve is then justified and the coincidence of the obtained length-based and area-based estimates of the same is demonstrated. Then, based on the in-depth understanding of the dynamics underlying the mechanical behavior of PC and making use of FEM simulations, the key points for obtaining its constitutive curve are defined. It is demonstrated that the constitutive curve is able to completely determine the behavior of PC, including its peculiar deformation mechanism. It is also highlighted which specific characteristics of the constitutive curve are critical in affecting various aspects of the material's behavior. The final constitutive curve of PC at hand is then obtained with an inverse approach, capable of accurately simulating all aspects of its tensile behavior. The validity of the proposed modelling key points is then confirmed, effectively explaining the underlying phenomena controlling the tensile behavior of PC and massively reducing uncertainty in the estimation of its constitutive curve starting from its area-based true curve.