Design Values Research Articles

Predictors of university students’ intentions to enroll in computer programming courses: a mixed-method investigation

Students in technology majors such as Computer Science and Information Technology need to take a series of computer programming courses to graduate. Yet, not all students will persist in taking programming courses as required, and little is known about the factors influencing their enrollment intentions. Research is needed to better understand which factors predict students’ enrollment intentions for programming courses. Based on Expectancy-Value Theory, we surveyed three hundred university students in China to measure their intentions of enrolling in future programming courses and factors influencing their enrollment intentions. Mediated Multiple Indicators Multiple Causes models were run to identify the relationships between these factors and enrollment intentions. Expectancies, intrinsic value, attainment value, and utility value of the courses directly predict enrollment intentions. Peer comparison, quality of teaching, and programming experiences were found to influence enrollment intentions through expectancies and values indirectly. No gender difference was found in expectancies and enrollment intentions. Qualitative data analysis confirmed the findings from the quantitative data analysis and further revealed that course difficulty is another major factor influencing enrollment intentions. These findings have implications for supporting students' expectancies and values in computer programming and curriculum design.

Coyote and Badger Optimization (CBO): A natural inspired meta-heuristic algorithm based on cooperative hunting

Optimization techniques play a pivotal role in refining problem-solving methods across various domains. These methods have demonstrated their efficacy in addressing real-world complexities. Continuous efforts are made to create and enhance techniques in the realm of research. This paper introduces a novel technique that distinguishes itself through its clarity, logical mathematical structure, and robust mathematical equations, particularly in the second phase. This study presents the development of a new metaheuristic algorithm named Coyote and Badger Optimization (CBO). CBO draws inspiration from the cooperative behaviors observed in honey badgers and coyotes, with a specific focus on their intriguing communication process. Utilizing the inherent traits of these animals, the proposed CBO algorithm offers an intuitive and effective solution for addressing engineering optimization challenges by providing the best fitness values. To validate CBO's effectiveness in real-time applications, complex engineering problems called pressure vessel design, feature selection in medical system, and tension-compression spring design are used as case studies for testing the proposed CBO compared to other recent algorithms. Additionally, ten benchmark functions and also statistical analysis methods (mean, standard deviation, confidence intervals, t-test, and Wilcoxon test) are used. Experimental results demonstrate that the CBO algorithm surpasses eleven recent algorithms when subjected to common ten benchmark functions. Additionally, CBO outperforms other recent eleven algorithms according to three different case studies. According to the ten benchmark functions (F1 to F10), CBO provides the minimum fitness values which are closed to the exact (standard) values; 0, 0, 0.003, 0.0002, -1.0316, 3.0058, 0.398, 0.02, 0.00076, and 0.000725 respectively. Related to statistical analysis, CBO provides the best mean, standard deviation, confidence intervals, t-test, and Wilcoxon test values. According to case studies, CBO provided the minimum cost value for pressure vessel design, the maximum accuracy value for feature selection, and the minimum cost value for spring design. Hence, CBO superiors other recent algorithms.

Recovery potential of municipal solid waste incineration bottom ash graded by particle size in an alkali-activated cementitious material system: Curing properties and environmental leaching risk

Currently, municipal solid waste incineration bottom ash (MSWI BA) is considered for use in alkali-activated cementitious materials (AACMs). However, a comparison of relevant studies revealed large differences in the reaction kinetics performance of MSWI BA. This finding presented difficulties in assessing the use of the MSWI BA in AACM. Compositional differences among particle sizes and design bias caused by the content of reactive components are two of the scientific shortcomings. In this work, MSWI BAs were categorized as S1 (0–2 mm), S2 (2–4 mm), S3 (4–8 mm), and S4 (8–16 mm). The reactivities of S1 to S4 were characterized. The mixing proportions of the AACMs were also designed on the basis of the reactivity components. The results showed that more glassy phases and synthetic ceramics in S4, as well as a lower Ca/Si ratio (1.08) in the final product, increased the strength. The maximum value of the 28 d compressive strength was 36.4 MPa. Among the final AACM products, most of the compressive strengths of AS1 and AS2 developed early, with strength increases of 3.1 % and 15.1 %, respectively, over the 7–28 d process. In addition, the Ca/Si ratios of C–S–H in AS1 and AS4 deviated slightly from the design values of 7.3 % and 4.6 %, respectively. The final product exhibited optimized pore distribution and densification, highlighting the physical encapsulation effect on toxic elements. Moreover, the leaching values of heavy metal elements are within the permissible range of Chinese standards.

MV‐QUAL: A tool for understanding decisions to purchase virtual products in the metaverse

AbstractThis paper develops the metaverse quality (MV‐Qual) scale and explores the various factors that may impact consumers' perceptions of quality and value when purchasing virtual products in a metaverse world. Utilizing Flow Theory and SERVQUAL as theoretical lenses to conduct our research, a framework was developed and tested, demonstrating how various factors are interconnected and impact consumers' shopping experiences in the metaverse. Data were collected from a national sample of 322 metaverse users in the United States and analyzed using partial least squares structural equation modeling in SmartPLS, complemented by a neural network causal analysis in Neusrel. The results demonstrated that several factors impact metaverse store quality and perceived virtual product value, including control, vividness, avatar design, rarity, and resale value. Subsequently, metaverse store quality and perceived virtual product value positively impact the intention to purchase virtual products in metaverse. This research contributes to the advancement of understanding consumer behavior in the metaverse and adds to the emerging marketing literature on the metaverse. Furthermore, the MV‐QUAL scale developed serves as a practical tool that both marketing researchers and practitioners can use to enhance understanding and discover new ways to improve the metaverse consumer experience.

Aerodynamic configuration of a wide-range reversible vehicle

The design of wide-range high-efficiency aerodynamic configurations is one of the most important key technologies in the research of near-space hypersonic vehicles. A double-sided intake configuration with different inlets on the upper and lower surfaces is proposed to adapt to wide-range flight. Firstly, the double-sided intake configuration’s design method and flight profile are delineated. Secondly, Computational Fluid Dynamics (CFD) numerical simulation based on multi-Graphics Processing Unit (GPU) parallel computing is adopted to evaluate the vehicle’s performance comprehensively, aiming to verify the feasibility of the proposed scheme. This evaluation encompasses a wide-range basic aerodynamic characteristics, inlet performance, and heat flux at critical locations. The results show that the inlets of the designed integration configuration can start up across Mach number 3.5 to 8. The vehicle possesses multi-point cruising capability by flipping the fuselage. Simultaneously, a 180°rotation of the fuselage can significantly decrease the heat accumulation on the lower surface of the vehicle, particularly at the inlet lip, further decreasing the temperature gradient across the vehicle structure. This study has some engineering value for the aerodynamic configuration design of wide-range vehicles. However, further study reveals that the flow phenomena at the intersection of two inlets are complex, posing potential adverse impacts on propulsion efficiency. Therefore, it is imperative to conduct additional research to delve into this matter comprehensively.

Analysis of the temperature rise process of carbon ceramic axle-mounted brake disc

Abstract At present, high-speed train braking modules gradually adopt carbon ceramic brake discs. Based on the calculation results, the temperature simulation calculation of carbon ceramic brake disc for high-speed trains is of important engineering reference value for design and application. This paper established a finite element thermal simulation model based on the material properties of carbon-ceramic composite materials and the size and structural characteristics of the brake disc, and conducted a simulation analysis of the 400km/h emergency braking condition. After calculation, the carbon ceramic disc surface temperature reaches about 1250°C during the braking process, which does not exceed the material limit of 1350°C, and can adapt to the braking requirements of high-speed trains. The evolution rules of the temperature field and temperature value changes of the carbon ceramic shaft-mounted brake disc were further studied, and the general rules of disc temperature changes during emergency braking at 400km/h were summarized. The relevant content can provide a reference for the thermal analysis research of carbon ceramic axle-mounted brake disc.

Non-thermal plasma-catalytic ammonia synthesis over alumina-supported iron catalyst: Insights into the effect of alumina calcination temperature

Non-thermal plasma-catalytic ammonia synthesis (NTPCAS) has been regarded as a promising route to store hydrogen by utilizing renewable electricity. Alumina is a suitable support of the catalysts in NTPCAS and its properties can influence the performance of catalysts remarkably. In this study, the influence of the alumina calcination temperatures (Tc) on the catalytic performance of Fe-Al-x (x represents the value of Tc) was analyzed in a dielectric barrier discharge (DBD) reactor for NTPCAS. The results suggested that an increase in Tc transforms the alumina crystalline from γ phase to α phase. The best performance with a synthesized ammonia concentration of 11833 ppm was achieved over Fe-Al-900 with coexisting γ and θ phases of alumina under N2: H2 = 1:1 and SEI = 37.05 kJ/L conditions, which was 37 % higher than that of Fe-Al-800 with only γ phase. In addition, the larger Tc (i.e. 1100 and 1200 °C) decreased the specific surface area, increased the mean catalyst particle size, and led to the non-uniform dispersion of Fe species. The NH3-TPD and XPS studies suggested that an increase in Tc could influence the surface acidity and oxygen vacancy concentration of Fe catalysts, which were crucial to adjusting the catalytic activity for NTPCAS. This study clarifies the value of a suitable design of support of catalysts for improving NTPCAS.

Composition design and mechanical properties of B4C/Al-Zn-Mg-Cu functionally graded materials prepared by laser additive manufacturing

In this study, three types of three-layer functionally graded materials (FGMs) were designed by mainting the average content of the reinforcement constant and changing the span of the composition. The B4C particle-reinforced Al-matrix FGMs and a homogeneous composite (HC) with the same average composition were prepared using the laser additive manufacturing technique. The FGMs had a higher average secondary-phase content and grain size than the HC. Large (black) and reticulated (white) secondary phases corresponding to B4C phase, T phase, and MgZn2 were observed in the as-deposited FGM samples. The content of the secondary phase in the middle layer was generally low. The bottom layer, which was in direct contact with the substrate, exhibited the smallest grain size. The hardness and wear resistance significantly improved owing to the high B4C content in the top layer. The flexural behaviors of each layer of the FGM in different directions were systematically studied. The plasticity of the single-layer material decreased with increase in the B4C content. When the bottom layer had a high B4C content, the flexural ability significantly reduced. Among all the samples, G2 with 8% B4C particle content in the top layer exhibited the best comprehensive mechanical properties. The hardness value, wear rate of the top layer, maximum bending stress, and maximum bending strain of the FGM were 177.5 HV, 0.367 × 10−3mm3/(N·m), 585.6 MPa, and 7.36%, respectively. This study can provide a reference value for the future design and development of wear-resistant gradient materials for aerospace applications.

Evaluation of the forces applied by rubber dam clamps on mandibular first molar teeth with different endodontic access cavities: a 3D FEA study.

This study aimed to examine the effect of the force applied by rubber dam clamps made from different materials on mandibular first molar teeth with various designs of endodontic access cavities using finite element analysis. A intact tooth (IT) and seven different endodontic access cavities namely, a traditional endodontic cavity (TRADAC), a guided endodontic cavity (GEC), a conservative endodontic cavity (CAC), an ultra-conservative access cavity (UAC), a truss access endodontic cavity (TRSAC), a mesial caries access cavity (MCAC), and a distal caries access cavity (DCAC), along with two different clamp finite element models, were created. The clamp models were made of polyether ether ketone (PEEK) and stainless steel (SS). The forces applied by the clamps were calculated based on the axial section distance of the tooth, and these forces were applied to the contact areas on the tooth. Stress distribution models were calculated using maximum von Mises (vM) stress. The lowest vM stress under the forces applied by the SS and PEEK clamps was found in the IT model (80.914 MPa) with the PEEK clamp. The highest vM stress was found in the DCAC model (759.49 MPa) applied with the SS clamp. The forces applied by SS clamps resulted in higher vM stress values in every cavity design than those applied by PEEK clamps. PEEK clamps generated less force than SS clamps. However, clinicians should follow various isolation strategies (clamp made of different materials, split dam, etc.) according to different cavity types of the tooth.

Cognitive Modelling of Service Design Team Based on Genetic Algorithms

Currently, the development of the world economy plays a prominent role in the service industry. Modeling the service industry is an important issue that focuses on the service sector. Therefore, this study created a cognitive model for a service design team and how to build a team based on it. These models and methods aim to promote and realize commercial and social value innovations in service design. However, this study sets two objectives by focusing on the process and analysis as follows: (1) studying the process of cognitive mechanisms for service design and (2) analyzing and designing a model for the establishment of a service design team. This method defines the main focus of the service design team management study using genetic algorithms that search based on the probability of motivation. The process involves designing and creating a cognitive model for services using genetic algorithms. The results show a team management model designed using cognitive mechanisms. These models and methodologies promote the realization of innovative commercial and social value in service design, resulting in satisfactory and reliable results.

Theoretical porosity design, mechanical properties, and durability of large-pore sandy recycled concrete

This study used recycled aggregate (RA) and mineral additions to design large-pore sandy recycled concrete (LPSRC) using a design porosity (DP) of 25 %, 20 %, and 15 %. Thus, the related effects of recycled coarse aggregate (RCA), recycled fine aggregate (RFA) and fly ash (FA) on the compressive strength, frost resistance (using slow and fast freezing methods), and sulfate attack properties of LPSRC were systematically studied. Moreover, to reduce the error between the design and theoretical porosity values, the bulk density ratio adjustment method was employed to design the theoretical porosity. The results of binarization analysis demonstrated that the deviation of the actual porosity caused by the sidewall effect was ∼2 %, which should be considered during DP design and performance evaluation. The compressive strength of the LPSRC after 56 curing days increased by 35.9 % on average as the DP was reduced from 25 % to 15 %. In a freeze–thaw cycle test, the slow freezing method was more accurate for evaluating the frost resistance of the LPSRC. Under the same conditions, the mass loss rate of the LPSRC calculated using the slow and fast freezing methods was 3.2 % and 7.62 %, respectively. This distinction is pivotal for establishing reliable frost resistance criteria for LPSRC in cold-weather applications, complementing previous research in the field. In terms of sulfate deterioration resistance, compressive strength corrosion factors decreased with increasing DP. Additionally, damage was mainly concentrated at the contact interface between RCA and the cement matrix, while the aggregate itself showed relatively little damage, suggesting RCA application has a positive effect on improving preparation of the LPSRC. Specifically, as DP increased from 15 % to 25 %, the average reduction in the compressive strength corrosion factors for LPSRC after 30 and 60 times of dry–wet cycle were 9.64 % and 8.37 %, respectively, illustrating a clear correlation between higher DP and reduced sulfate resistance. This study contributed to the LPSRC design and production using RCA, RCF and FA, that positively impacts to the sustainable development of the construction industry and helps to evaluate the effectiveness of RA in macroporous concrete. Moreover, the strategic implementation of design porosity has been shown to optimize the structural integrity and performance of the concrete, achieving a balance between strength and workability, which is crucial for the concrete's durability and its ability to adapt to various environmental conditions.

Failure analysis of a helical compression spring with relatively low spring index

Design of helical springs are well defined and studied thoroughly. Generally, behavior of stiffness is considered to be in linear regime with desired dimensions. However, as the spring index which is defined as ratio of helical diameter to wire diameter gets lower a correction to calculated stress values must be performed. Furthermore, collision between coils, non-homogenous pitch heights between coils, end conditions are other factors leading to increase in stress values as compared to intended design values. An unexpected premature crack formation in a fatigue tested helical compression spring was investigated. First, geometry was measured using CMM and compared with design tolerances. After, metallurgical inspections regarding composition, hardness and microstructure of the material were performed. An analytical and numerical study was conducted in order to evaluate the stress state in the spring. A finite element model was created using ABAQUS and stress increase due to end condition was observed. A premature failure in a helical spring was studied regarding dimensions, material and stress state. The factors leading to nonlinear response of the spring is addressed and compared with experimental tests.

Off-design operation and performance of pumped thermal energy storage

In this article, we describe off-design models and control strategies for a Pumped Thermal Energy Storage (PTES) system that uses liquid thermal energy storage: specifically molten salt for hot storage and methanol for cold storage. Off-design conditions arise when load-following, or due to variations in storage tank temperatures or ambient temperatures. We propose a control strategy that uses inventory control to manage the mass flow rate in the thermodynamic cycles, which facilitates load following. We also propose a control strategy for the storage fluid mass flow rates, which are varied to ensure the molten salt is maintained at its design temperature. This maximizes efficiency and minimizes problems with salt freezing or degradation. The cold storage fluid mass flow rate is varied so that the cold tanks have the same state-of-charge as the hot tanks. This leads to variations in cold fluid temperature, but these variations are shown to be acceptably small (e.g. 7.5 % increase), and this control method is shown to be simpler and more efficient than an alternative strategy where tanks become unbalanced. The ambient temperature and storage tank temperatures are moved ±50 °C from the design values and the impact on power, duration, and tank temperatures is quantified. Results demonstrate that the proposed control strategy is stable and self-correcting – that is, storage temperatures converge on stable values after two-to-three charge-discharge cycles. When inputs return to design values, the system returns to its design point after two charge-discharge cycles. We also demonstrate that inventory control enables delivery of the target power output even when off-design conditions exist that would normally reduce the power output.

NO DIFFERENCE IN SHORT-TERM REVISION RATE AND EARLY MORTALITY IN UNCEMENTED VERSUS CEMENTED TOTAL HIP ARTHROPLASTY: A REGRESSION DISCONTINUITY ANALYSIS IN THE DUTCH ARTHROPLASTY REGISTER DATA

Controversy persists over whether cemented or uncemented fixation is more effective in reducing revision and mortality risks following primary total hip arthroplasty (THA). Despite a shift towards uncemented THA in Europe, Australia, and the US, no consensus exists on superior outcomes. This ambiguity in evidence from randomized controlled trials (RCTs) and observational studies necessitates advanced research methodologies to derive more definitive conclusions.This study investigates the causal impact of THA fixation type on 2-year and 5-year revision rates, along with 90-day mortality, utilizing a regression discontinuity (RD) design in scenarios where fixation choice is guided by patient age.Employing data from the Dutch Arthroplasty Register, we conducted a cohort study on primary THAs for osteoarthritis from 2007 to 2019. A “fuzzy” RD design was executed to compute the Local Average Treatment Effect for subjects around the age-based selection threshold for fixation type. The main outcome of interest was the revision rate at 2 years post-operation.Analysis for the 2-year revision endpoint, covering any cause, included 2,344 females and 1,671 males across 5 hospitals each, with no significant variation in revision rates observed. For the 5-year mark, 1,058 females in 3 hospitals and 214 males in 1 hospital were examined, similarly showing no significant differences. Mortality within 90 days post-operation was also investigated in 5 female and 7 male cohorts, with 2,180 and 2,145 surgeries respectively, yielding no substantial disparities.In conclusion, the RD analysis revealed no notable differences in revision rates at 2 and 5 years or in early mortality based on the fixation method used in THA. These outcomes suggest that the age-based preference for THA fixation may not influence the revision or mortality risk, underscoring the value of RD design in deriving causal insights from observational data.

Molecular Dynamics Study on the Mechanical Behaviors of Nanotwinned Titanium

Titanium and titanium alloys have been widely applied in the manufacture of aircraft engines and aircraft skins, the mechanical properties of which have a crucial influence on the safety and lifespan of aircrafts. Based on nanotwinned titanium models with different twin boundary spacings, the impacts of different loadings and twin boundary spacings on the plastic deformation of titanium were studied in this paper. It was found that due to the different contained twin boundaries, the different types of nanotwinned titanium possessed different dislocation nucleation abilities on the twin boundaries, different types of dislocation–twin interactions occurred, and significant differences were observed in the mechanical properties and plastic deformation mechanisms. For the {101-2} twin, basal plane dislocations were likely to nucleate on the twin boundary. The plastic deformation mechanism of the material under tensile loading was dominated by partial dislocation slip on the basal plane and face-centered cubic phase transitions, and the yield strength of the titanium increased with decreasing twin boundary spacing. However, under compression loading, the plastic deformation mechanism of the material was dominated by a combination of partial dislocation slip on the basal plane and twin boundary migration. For the {101-1} twin under tensile loading, the plastic deformation mechanism of the material was dominated by partial dislocation slip on the basal plane and crack nucleation and propagation, while under compression loading, the plastic deformation mechanism of the material was dominated by partial dislocation slip on the basal plane and twin boundary migration. For the {1124} twin, the interaction of its twin boundary and dislocation could produce secondary twins. Under tensile loading, the plastic deformation mechanism of the material was dominated by dislocation–twin and twin–twin interactions, while under compression loading, the plastic deformation mechanism of the material was dominated by partial dislocation slip on the basal plane, and the product of the dislocation–twin interactions was basal dislocation. All these results are of guiding value for the optimal design of microstructures in titanium, which should be helpful for achieving strong and tough metallic materials for aircraft manufacturing.

A values-based approach to designing military autonomous systems

Our research is a value sensitive based approach to designing autonomous systems in a military context. Value sensitive design is an iterative process of conceptual, empirical and technical considerations. We enhance value sensitive design with Participatory Value Evaluation. This allows us to mine values of a large unorganized stakeholder group relevant to our context of research, namely Australian citizens. We found that value prioritizations differ depending on the context of use and that no one value fits all autonomous systems. General ethical frameworks can serve as high level guiding principles, but when it comes to actual technologies, a more nuanced and granulated approach to selecting and incorporating values is needed. Our research contributes to a greater awareness of the importance of inclusion of values in autonomous systems design in the context of defence. We suggest relevant frameworks and methods for values-based autonomous military systems design in the context of Australia, which may serve as a blueprint for other countries. Finally, we provide suggestions on how to operationalise values in systems design, as this is underrepresented in the current literature.

How online pro-environmental games affect users’ pro-environmental behavioural intentions? — Insights from Ant Forest

Information technology has created new ways for people to participate in environmental protection. Ant Forest, a pro-environmental game that actively encourages users to take part in offline environmental activities through online gaming content, has gained great popularity. However, research in this area is still limited, and the effect of playing such games on users' pro-environmental intentions in real life and the underlying mechanisms are unknown. Therefore, this research draws from Persuasive Systems Design model and value theory and examines the relationships between design features of Ant Forest, users' values and their pro-environmental behavioural intentions. The research model is empirically tested by survey data from 428 Ant Forest users. Results indicate that users' self-enhancement values, including utilitarian, hedonic and social values, and self-transcendence values, including altruistic and biospheric values, all positively affect their continued gameplay intentions and therefore affect their pro-environmental behavioural intentions. Additionally, the primary task support, social support, dialogue support, and system credibility of Ant Forest have varying positive effects on users’ perceived values.

Comparative Study on the Reduction of Tritium Breeding Ratio Caused by Inventory Changes of a Solid-State Tritium Breeding Blanket in a Fusion Demonstration Reactor Using MCNP and FISPACT-II

The self-sufficient supply of tritium in the deuterium-tritium nuclear fusion demonstration reactor (DEMO) is a fundamental design requirement. But, it is hindered by depletion of tritium breeding materials resulting in reduction of tritium breeding ratio (TBR) less than the initial design value especially in the solid-state tritium breeding blanket (TBB) of the DEMO. Unlike the liquid tritium breeding blanket of DEMO, compensation measures of the depleted breeding material in the solid-state TBB will be its substitution depending on the reduction rate of TBR. To estimate the replacement period of the solid-state TBB, it is required to estimate the reduction rate of TBR according to the operation conditions of the DEMO and the physical configuration of a solid-state TBB. In this study, the representative simulation codes, MCNP and FISPACT-II, are used for assessment of the reduction rate of TBR with the benchmarking model which is modified from the one poloidal segment of the TBB in the Korean-DEMO. After 3 full power-year operations with the neutron irradiation with the benchmarking model, the TBR simulated by MCNP is reduced to 96.84% of the initially calculated TBR, but the TBR calculated by FISPACT-II is reduced to 90.57% of the initially calculated TBR.

Joint probability analysis and mapping of typhoon-induced wind, wave, and surge hazards along southeast China

The southeastern coastal region of China frequently faces typhoon attacks, posing significant threats to its ever-growing infrastructure. Quantifying multiple typhoon-induced hazards in terms of wind, wave, and surge would provide valuable data to support structural design, risk assessments, and disaster mitigation. This study simulated the evolution of wave and surge driven by typhoon wind fields using the SWAN + ADCIRC coupling model, generating extreme samples of wind speed, significant wave height, and surge height. Trivariate joint probability distributions were established at six typical coastal stations (Hong Kong, Xiamen, Fuzhou, Wenzhou, Zhoushan, and Shanghai) based on optimal copula functions. Using the environmental contour and conditional return period methods, appropriate combinations of design environmental loads were analyzed for a specific return period. The results revealed two reasonable combination types for the 100-year design period. One involves the combination of the 100-year dominant variable value computed using a univariate probability distribution, with two 20-year secondary variable values calculated using the second conditional return period. The second combination selects a variable group corresponding to the maximum value of the dominant variable on the environmental surface. These methods and findings were further extended to the entire computational area to develop hazard maps covering the Southeast Sea area of China. The hazard maps show that the design values of significant wave height increase with distance from the coast. In contrast, the spatial distribution of surge presents the opposite pattern. This study provides a novel perspective on structural design values subjected to multiple disasters and offers a reference for offshore engineering construction in the sea area of southeast China.

Investigating experimental vs. Predicted pKa values for PET radiotracer

The prediction of central nervous system (CNS) active pharmaceuticals and radiopharmaceuticals has experienced a boost by the introduction of computational approaches, like blood–brain barrier (BBB) score or CNS multiparameter optimization values. These rely heavily on calculated pKa values and other physicochemical parameters. Despite the inclusion of various physicochemical parameters in online data banks, pKa values are often missing and published experimental pKa values are limited especially for radiopharmaceuticals. This comparative study investigated the discrepancies between predicted and experimental pKa values and their impact on CNS activity prediction scores. The pKa values of 46 substances, including therapeutic drugs and PET imaging radiopharmaceuticals, were measured by means of potentiometry and spectrophotometry. Experimentally obtained pKa values were compared with in silico predictions (Chemicalize/Marvin). The results demonstrate a considerable discrepancy between experimental and in silico values, with linear regression analysis showing intermediate correlation (R2(Marvin) = 0.88, R2(Chemicalize) = 0.82). This indicates that if one requires an accurate pKa value, it is essential to experimentally assess it. This underscores the importance of experimentally determining pKa values for accurate drug design and optimization. The study’s data provide a valuable library of reliable experimental pKa values for therapeutic drugs and radiopharmaceuticals, aiding researchers in the field.