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Keywords = mass-action law

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27 pages, 1081 KiB  
Article
Effect of Monomer Mixture Composition on TiCl4-Al(i-C4H9)3 Catalytic System Activity in Butadiene–Isoprene Copolymerization: A Theoretical Study
by Konstantin A. Tereshchenko, Rustem T. Ismagilov, Nikolai V. Ulitin, Yana L. Lyulinskaya and Alexander S. Novikov
Computation 2025, 13(8), 184; https://doi.org/10.3390/computation13080184 - 1 Aug 2025
Viewed by 77
Abstract
Divinylisoprene rubber, a copolymer of butadiene and isoprene, is used as raw material for rubber technical products, combining isoprene rubber’s elasticity and butadiene rubber’s wear resistance. These properties depend quantitatively on the copolymer composition, which depends on the kinetics of its synthesis. This [...] Read more.
Divinylisoprene rubber, a copolymer of butadiene and isoprene, is used as raw material for rubber technical products, combining isoprene rubber’s elasticity and butadiene rubber’s wear resistance. These properties depend quantitatively on the copolymer composition, which depends on the kinetics of its synthesis. This work aims to theoretically describe how the monomer mixture composition in the butadiene–isoprene copolymerization affects the activity of the TiCl4-Al(i-C4H9)3 catalytic system (expressed by active sites concentration) via kinetic modeling. This enables development of a reliable kinetic model for divinylisoprene rubber synthesis, predicting reaction rate, molecular weight, and composition, applicable to reactor design and process intensification. Active sites concentrations were calculated from experimental copolymerization rates and known chain propagation constants for various monomer compositions. Kinetic equations for active sites formation were based on mass-action law and Langmuir monomolecular adsorption theory. An analytical equation relating active sites concentration to monomer composition was derived, analyzed, and optimized with experimental data. The results show that monomer composition’s influence on active sites concentration is well described by a two-step kinetic model (physical adsorption followed by Ti–C bond formation), accounting for competitive adsorption: isoprene adsorbs more readily, while butadiene forms more stable active sites. Full article
(This article belongs to the Special Issue Feature Papers in Computational Chemistry)
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24 pages, 7393 KiB  
Article
Thermodynamic Modeling Constrains the Alteration and Mineralization Patterns of the Pulang Porphyry Cu-Au Deposits in Eastern Tibet
by Shaoying Zhang, Wenyan He, Huaqing Wang and Yiwu Xiao
Minerals 2025, 15(8), 780; https://doi.org/10.3390/min15080780 - 25 Jul 2025
Viewed by 317
Abstract
Thermodynamic simulations of fluid–rock interactions provide valuable insights into mineral deposit formation mechanisms. This study investigates the Pulang porphyry Cu-Au deposit in the Sanjiang Tethys Orogen, employing both Gibbs energy minimization (GEM) and the Law of mass action (LMA) method to understand alteration [...] Read more.
Thermodynamic simulations of fluid–rock interactions provide valuable insights into mineral deposit formation mechanisms. This study investigates the Pulang porphyry Cu-Au deposit in the Sanjiang Tethys Orogen, employing both Gibbs energy minimization (GEM) and the Law of mass action (LMA) method to understand alteration overprinting and metal precipitation. The modeling results suggest that the ore-forming fluid related to potassic alteration was initially oxidized (ΔFMQ = +3.54~+3.26) with a near-neutral pH (pH = 5.0~7.0). Continued fluid–rock interactions, combined with the input of reduced groundwater, resulted in a decrease in both pH (4.8~6.1) and redox potential (ΔFMQ~+1), leading to the precipitation of propylitic alteration minerals and pyrrhotite. As temperature further decreased, fluids associated with phyllic alteration showed a slight increase in pH (5.8~6.0) and redox potential (ΔFMQ = +2). The intense superposition of propylitic and phyllic alteration on the potassic alteration zone is attributed to the rapid temperature decline in the magmatic–hydrothermal system, triggering fluid collapse and reflux. Mo, mainly transported as HMoO4 and MoO4−2, precipitated in the high-temperature range; Cu, carried primarily by CuCl complexes (CuCl4−3, CuCl2, CuCl), precipitated over intermediate to high temperatures; and Au, transported as Au-S complexes (Au(HS)2, AuHS), precipitated from intermediate to low temperatures. This study demonstrates that fluid–rock interactions alone can account for the observed sequence of alteration and mineralization in porphyry systems. Full article
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17 pages, 8153 KiB  
Article
Numerical Simulation of Freezing-Induced Crack Propagation in Fractured Rock Masses Under Water–Ice Phase Change Using Discrete Element Method
by Hesi Xu, Brian Putsikai, Shuyang Yu, Jun Yu, Yifei Li and Pingping Gu
Buildings 2025, 15(12), 2055; https://doi.org/10.3390/buildings15122055 - 15 Jun 2025
Viewed by 361
Abstract
In cold-region rock engineering, freeze–thaw cycle-induced crack propagation in fractured rock masses serves as a major cause of disasters such as slope instability. Existing studies primarily focus on the influence of individual fissure parameters, yet lack a systematic analysis of the crack propagation [...] Read more.
In cold-region rock engineering, freeze–thaw cycle-induced crack propagation in fractured rock masses serves as a major cause of disasters such as slope instability. Existing studies primarily focus on the influence of individual fissure parameters, yet lack a systematic analysis of the crack propagation mechanisms under the coupled action of multiple parameters. To address this, we establish three groups of slope models with different rock bridge distances (d), rock bridge angles (α), and fissure angles (β) based on the PFC2D discrete element method. Frost heave loads are simulated by incorporating the volumetric expansion during water–ice phase change. The Parallel Bond Model (PBM) is used to capture the mechanical behavior between particles and the bond fracture process. This reveals the crack evolution laws under freeze–thaw cycles. The results show that, at a short rock bridge distance of d = 60 m, stress concentrates in the fracture zone. This easily leads to the rapid penetration of main cracks and triggers sudden instability. At a long rock bridge distance where d ≥ 100 m, the degree of stress concentration decreases. Meanwhile, the stress distribution range expands, promoting multiple crack initiation points and the development of branch cracks. The number of cracks increases as the rock bridge distance grows. In cases where the rock bridge angle is α ≤ 60°, stress is more likely to concentrate in the fracture zone. The crack propagation exhibits strong synergy, easily forming a penetration surface. When α = 75°, the stress concentration areas become dispersed and their distribution range expands. Cracks initiate earliest at this angle, with the largest number of cracks forming. Cumulative damage is significant under this condition. When the fissure angle is β = 60°, stress concentration areas gather around the fissures. Their distribution range expands, making cracks easier to propagate. Crack propagation becomes more dispersed in this case. When β = 30°, the main crack rapidly penetrates due to stress concentration, inhibiting the development of branch cracks, and the number of cracks is the smallest after freeze–thaw cycles. When β = 75°, the freeze–thaw stress dispersion leads to insufficient driving force, and the number of cracks is 623. The research findings provide a theoretical foundation for assessing freeze–thaw damage in fractured rock masses of cold regions and for guiding engineering stability control from a multi-parameter perspective. Full article
(This article belongs to the Special Issue Low Carbon and Green Materials in Construction—3rd Edition)
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15 pages, 1813 KiB  
Article
Research on Catalysts for Online Ammonia Hydrogen Production in Marine Engines: Performance Evaluation and Reaction Kinetic Modeling
by Jin Wu, Liang Yang, Chuang Xiang, Junjie Liang, He Yang, Dilong Li, Ying Sun, Lin Lv and Neng Zhu
Catalysts 2025, 15(5), 488; https://doi.org/10.3390/catal15050488 - 17 May 2025
Viewed by 521
Abstract
One viable technical approach for achieving hydrogen-blended combustion in marine ammonia-fueled engines is to utilize online ammonia decomposition to produce hydrogen, which is then introduced into the engine for combustion. This work carried out ammonia decomposition experiments using various catalysts, examining the effects [...] Read more.
One viable technical approach for achieving hydrogen-blended combustion in marine ammonia-fueled engines is to utilize online ammonia decomposition to produce hydrogen, which is then introduced into the engine for combustion. This work carried out ammonia decomposition experiments using various catalysts, examining the effects of temperature and space velocity on Ru/Ce0.33Zr0.58La0.03Nd0.03Pr0.03O2.09 and Ni/Ce0.36Zr0.64O2 catalysts. Based on the experimental data obtained, the kinetic parameters of ammonia decomposition were fitted using four different models: mass action law, first-order reaction, Langmuir, and Temkin–Pyzhev kinetics across two catalysts, with the subsequent mechanistic analysis of catalytic reaction processes within the reactor. The results revealed that the NH3 conversion rate of the Ru/Ce0.33Zr0.58La0.03Nd0.03Pr0.03O2.09 catalyst was superior to that of the Ni/Ce0.36Zr0.64O2 catalyst, with temperature activity windows of 250–450 °C and 400–600 °C, respectively. Within the range of 2000–32,000 mL·g−1·h−1), an increase in space velocity led to a decrease in NH3 conversion rate by approximately half. All four models were able to predict NH3 conversion rates for the different catalysts with reasonable accuracy. The activation energies for Ru/Ce0.33Zr0.58La0.03Nd0.03Pr0.03O2.09 and Ni/Ce0.36Zr0.64O2 catalysts were found to be 37.7 kJ·mol−1 and 66 kJ·mol−1, respectively. Targeting hydrogen requirements of 10–40% vol for ammonia engines, the corresponding catalytic temperatures for Ru/Ce0.33Zr0.58La0.03Nd0.03Pr0.03O2.09 and Ni/Ce0.36Zr0.64O2 were above 267 °C and 500 °C, respectively. Full article
(This article belongs to the Section Catalytic Reaction Engineering)
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16 pages, 237 KiB  
Article
Digital Religion in the Public Sphere: Tehreek-e-Labbaik Pakistan (TLP) and Alternative for Germany (AfD)
by Abdul Basit Zafar and Geneva Catherine Blackmer
Religions 2025, 16(5), 627; https://doi.org/10.3390/rel16050627 - 16 May 2025
Viewed by 1090
Abstract
While digital religion and digital protest can ideally serve the common good, religious nationalist and fundamentalist movements have exploited these tools to disrupt the social fabric and create dangerous political outcomes. This paper examines how religious communicators within Tehreek-e-Labbaik Pakistan (TLP) and Alternative [...] Read more.
While digital religion and digital protest can ideally serve the common good, religious nationalist and fundamentalist movements have exploited these tools to disrupt the social fabric and create dangerous political outcomes. This paper examines how religious communicators within Tehreek-e-Labbaik Pakistan (TLP) and Alternative for Germany (AfD) perceive and enact their responsibility within digital spaces, leveraging the power of “networked communities” and the collective identity of the digital “crowd” to advance their agendas of religious fundamentalism and political conservatism. Bypassing traditional media, groups like the AfD and TLP exploit digital religion to build communities, spread propaganda that merges religion with national identity, frame political issues as religious mandates, and mobilize collective action. Campbell’s concept of the “networked community” demonstrates how digital technologies form decentralized, fluid, and global religious communities, distinct from traditional, geographically bound ones. Both the TLP and AfD have tapped into this new digital religious space, shaping and mobilizing political and religious identities across virtual borders. Gerbaudo’s idea of the “digital crowd” complements this by examining how collective action in the digital age reshapes mass mobilization, with social media transforming how political movements operate in the 21st century. Although the AfD’s platform is not overtly religious, the party strategically invokes ethno-Christian identity, framing opposition to Islam and Muslim immigration as a defense of German cultural and Christian values. Similarly, the TLP promotes religious nationalism by advocating for Pakistan’s Islamic identity against secularism and liberalism and calling for strict enforcement of blasphemy laws. Recognizing digital spaces as tools co-opted by religious nationalist movements, this paper explores how communicators in these movements understand their responsibility for the social and long term consequences of their messages. Using Luhmann’s systems theory—where communication is central to social systems—this paper analyzes how the TLP and AfD leverage individuals’ need for purpose and belonging to mobilize them digitally. By crafting emotionally charged experiences, these movements extend their influence beyond virtual spaces and into the broader public sphere. Finally, this paper will reflect on the theological implications of these dynamics both on and offline. How do religious communicators in digital spaces reconcile their theological frameworks with the social impact of their communication? Can digital religious communities be harnessed to foster social cohesion and inclusivity instead of exacerbating social divisions? Through this lens, the paper seeks to deepen our understanding of the intersection between digital religion, political mobilization, and theological responsibility in the digital age. Full article
23 pages, 1441 KiB  
Article
Stability Analysis and Mitigation of Thermo-Hydraulic Oscillations in Multi-Supplier District Heating Systems
by Pascal Friedrich, Kirill Kuroptev, Thanh Huynh and Stefan Niessen
Energies 2025, 18(5), 1126; https://doi.org/10.3390/en18051126 - 25 Feb 2025
Cited by 1 | Viewed by 506
Abstract
In fourth-generation district heating systems (DHSs), the supply temperature of modern heat sources such as heat pumps and waste heat can potentially be reduced by mixing in hot water from combustion-based producers, thereby increasing efficiency and facilitating integration into networks with unrenovated buildings. [...] Read more.
In fourth-generation district heating systems (DHSs), the supply temperature of modern heat sources such as heat pumps and waste heat can potentially be reduced by mixing in hot water from combustion-based producers, thereby increasing efficiency and facilitating integration into networks with unrenovated buildings. However, this approach introduces the risk of thermo-hydraulic oscillations driven by mixing dynamics, transport delays, and mass flow adjustments by consumers. These oscillations can increase wear and cost and may potentially lead to system failure. This study addresses the asymptotic stability of multi-supplier DHSs by combining theoretical analysis and practical validation. Through linearization and Laplace transformation, we derive the transfer function of a system with two suppliers. Using pole-zero analysis, we show that transport delay can cause instability. We identify a new control law, demonstrating that persisting oscillations depend on network temperatures and low thermal inertia and enabling stabilization through careful temperature selection, thorough choice of the slack supplier, or installation of buffer tanks. We validate our findings using dynamic simulations of a nonlinear delayed system in Modelica, highlighting the applicability of such systems to real-world DHSs. These results provide actionable insights for designing robust DHSs and mitigating challenges in multi-supplier configurations by relying on thoughtful system design rather than complex control strategies. Full article
(This article belongs to the Topic District Heating and Cooling Systems)
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24 pages, 8649 KiB  
Article
Experimental Study on the Movement of Boulders in Debris Flow: Influence of Boulder Size and Initial Orientation
by Rendong Liu, Fei Wang, Jiading Wang, Xiaoqing Chen, Haijun Qiu and Canyun Lou
Sustainability 2025, 17(1), 179; https://doi.org/10.3390/su17010179 - 29 Dec 2024
Cited by 1 | Viewed by 1564
Abstract
In debris-flow disasters, boulders moving at high velocities cause significant damage to houses and other facilities. Through a flume model test, this study explored the influences of the length/width ratio of the boulders, the angle between the long axis of the boulders and [...] Read more.
In debris-flow disasters, boulders moving at high velocities cause significant damage to houses and other facilities. Through a flume model test, this study explored the influences of the length/width ratio of the boulders, the angle between the long axis of the boulders and the flow direction, and the density of the mudflow on their starting movement. The experimental results indicate that in the process of a mudflow impacting the boulders, the angle between the long axis and the flow direction influences the magnitude of the component forces of the dragging force in the long- and short-axis directions, thus causing the boulders to deviate. Deflection changes the area of action of the debris-flow drag force on the boulder. Once the boulder gains a certain velocity, it deviates toward a state in which the long axis is parallel to the flow direction to reduce the resistance in the movement process. When the long axis of the boulder is parallel to the flow direction, as the mass of the boulder decreases, the efficiency of the mudflow in transferring the velocity of the boulder increases. When there is an angle between the long axis of the boulder and the flow direction, as the angle increases, the area of the drag force and efficiency of the velocity transfer increase. The movement laws of boulders in mudflows are crucial for engineering construction and sustainable development in mountainous areas. Full article
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17 pages, 7897 KiB  
Article
Analysis of Fluid–Structure Coupling of Sudden Water Deformation in Tunnels Under Construction
by Zhongkai Wang, Jinyu Dong, Yawen Zhao and Zhongnan Wang
Water 2024, 16(23), 3479; https://doi.org/10.3390/w16233479 - 3 Dec 2024
Viewed by 987
Abstract
Analyzing the mechanisms of soil instability in tunnels due to sudden water ingress is essential for construction safety. This kind of problem belongs to the category of seepage deformation, mostly due to the near tunnel range of water pipeline blowing cracks and heavy [...] Read more.
Analyzing the mechanisms of soil instability in tunnels due to sudden water ingress is essential for construction safety. This kind of problem belongs to the category of seepage deformation, mostly due to the near tunnel range of water pipeline blowing cracks and heavy rainfall flooding rainwater into the tunnel. Distinguished from general infiltration behavior, the relevant problems have the characteristics of rapid occurrence and short action time. This study develops a 3D fluid–solid coupling model for soil deformation in tunnels with water ingress, grounded in Biot’s theory and Darcy’s law while considering water level variations within the tunnel. The governing equations are discretized in space and time, and the model’s accuracy is validated through comparison with actual measurements from a Zhengzhou subway project. The study analyzes pore pressure, stress-deformation responses, and surface settlement patterns in surrounding soil and rock mass under soil–water coupling. The findings show that (1) the tunnel cavern, as a seepage source, has minimal impact on the lateral settlement trough width, while seepage mainly affects the vertical deformation of surrounding rock; (2) pressure dissipation exhibits hysteresis in clay strata; (3) water ingress increases soil saturation and decreases effective stress, resulting in persistent surface settlement until drainage. There is a minimal discrepancy between model-calculated and measured settlements. Full article
(This article belongs to the Section Hydraulics and Hydrodynamics)
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17 pages, 22081 KiB  
Article
PPIA-coExp: Discovering Context-Specific Biomarkers Based on Protein–Protein Interactions, Co-Expression Networks, and Expression Data
by Dongsheng Yan, Zhiyu Fan, Qianzhong Li and Yingli Chen
Int. J. Mol. Sci. 2024, 25(23), 12608; https://doi.org/10.3390/ijms252312608 - 24 Nov 2024
Viewed by 975
Abstract
Identifying a small set of effective biomarkers from multi-omics data is important for the discrimination of different cell types and helpful for the early detection diagnosis of complex diseases. However, it is challenging to identify optimal biomarkers from the high throughput molecular data. [...] Read more.
Identifying a small set of effective biomarkers from multi-omics data is important for the discrimination of different cell types and helpful for the early detection diagnosis of complex diseases. However, it is challenging to identify optimal biomarkers from the high throughput molecular data. Here, we present a method called protein–protein interaction affinity and co-expression network (PPIA-coExp), a linear programming model designed to discover context-specific biomarkers based on co-expressed networks and protein–protein interaction affinity (PPIA), which was used to estimate the concentrations of protein complexes based on the law of mass action. The performance of PPIA-coExp excelled over the traditional node-based approaches in both the small and large samples. We applied PPIA-coExp to human aging and Alzheimer’s disease (AD) and discovered some important biomarkers. In addition, we performed the integrative analysis of transcriptome and epigenomic data, revealing the correlation between the changes in gene expression and different histone modification distributions in human aging and AD. Full article
(This article belongs to the Section Molecular Biology)
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23 pages, 4260 KiB  
Article
A Thermogravimetric Analysis of Biomass Conversion to Biochar: Experimental and Kinetic Modeling
by Cătălina Călin, Elena-Emilia Sîrbu, Maria Tănase, Romuald Győrgy, Daniela Roxana Popovici and Ionuț Banu
Appl. Sci. 2024, 14(21), 9856; https://doi.org/10.3390/app14219856 - 28 Oct 2024
Cited by 12 | Viewed by 3780
Abstract
This study investigates the pyrolytic decomposition of apple and potato peel waste using thermogravimetric analysis (TGA). In addition, using Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDS), the influence of pyrolysis temperature on the physicochemical characteristics [...] Read more.
This study investigates the pyrolytic decomposition of apple and potato peel waste using thermogravimetric analysis (TGA). In addition, using Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDS), the influence of pyrolysis temperature on the physicochemical characteristics and structural properties of biochar was studied. The degradation of biomass samples was studied between 25 °C and 800 °C. Although apple and potato peel decomposition present similar thermogravimetric profiles, there are some differences that can be evidenced from DTG curves. Potato peel showed one degradation peak in the range 205–375 °C with 50% weight loss; meanwhile, the apple peel exhibited two stages: one with a maximum at around 220 °C and about 38% weight loss caused by degradation of simple carbohydrates and a second peak between 280 °C and 380 °C with a maximum at 330 °C, having a weight loss of approximately 24%, attributed to cellulose degradation. To gain more insight into the phenomena involved in biomass conversion, the kinetics of the reaction were analyzed using thermal data collected in non-isothermal conditions with a constant heating rate of 5, 10, 20, or 30 °C /min. The kinetic analysis for each decomposed biomass (apple and potato) was carried out based on single-step and multi-step type techniques by combining the Arrhenius form of the decomposition rate constant with the mass action law. The multi-step approaches provided further insight into the degradation mechanisms for the whole range of the decomposition temperatures. The effect of temperature on biomass waste structure showed that the surface morphologies and surface functional groups of both samples are influenced by the pyrolysis temperature. A higher pyrolysis temperature of 800 °C results in the disappearance of the bands characteristic of the hydroxyl, aliphatic, ether, and ester functional groups, characteristic of a porous surface with increased adsorption capacity. Therefore, this study concludes that biomass waste samples (apple and potato) can produce high yields of biochar and are a potential ecological basis for a sustainable approach. The preliminary adsorption tests show a reasonably good nitrate removal capacity for our biochar samples. Full article
(This article belongs to the Section Green Sustainable Science and Technology)
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18 pages, 1501 KiB  
Article
Minimum Space When Transporting Pigs: Where Is the “Good” Law?
by Terry L. Whiting
Animals 2024, 14(18), 2732; https://doi.org/10.3390/ani14182732 - 21 Sep 2024
Viewed by 1859
Abstract
This paper focuses on the problem of numeracy when writing regulations, specifically how to describe a threshold for crowding of pigs during transport, considering transported pigs range in body mass from 5 to 500 kg. When scientific findings provide the basis for regulation [...] Read more.
This paper focuses on the problem of numeracy when writing regulations, specifically how to describe a threshold for crowding of pigs during transport, considering transported pigs range in body mass from 5 to 500 kg. When scientific findings provide the basis for regulation in the public interest, those findings must be communicated in a consistent way to regulators and policymaking bodies. Numeracy is the ability to understand, reason with, and apply appropriate numerical concepts to real-world questions. Scientific understanding is almost always based on rational understanding of numerical information, numeracy. The threshold of administrative offenses is often a numerical description. Commercial livestock transporters have an interest in loading livestock compartments to the maximum to achieve the largest payload allowed by axle weight laws, as is the case in all bulk commodity transport. Maximizing payload minimizes costs and environmental hazards of fuel exhaust and can benefit the public with lower pork prices, but has a serious animal welfare risk. Livestock production academics, veterinarians, and animal welfare activists have been working for decades to determine the level of livestock crowding in transport containers that would be appropriate for regulatory enforcement. The scientific discourse has been plagued by a lack of numerical standardization when describing results of trials and forming recommendations. Exceeding specific numerical thresholds is the core to implementing enforcement actions. This paper examines the communication and other barriers that have prevented emergence of a consensus on this question and provides a direction toward resolution. Further confirmation of effects of crowding livestock in transit is needed. This paper suggests that articulating an enforceable standard in pig transport is possible. In inspection for compliance, discovering the LP50 (lethal pressure—50) for slaughter-weight pigs is an initial global benchmark goal. The LP50 is the loading floor pressure in a commercial transport compartment, under field conditions, that would result in the death of at least one pig in the group 50% of the time. Full article
(This article belongs to the Special Issue Everlasting Battle against Animal Cruelty: Are We Making Progress?)
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19 pages, 5588 KiB  
Article
Study on the Hydration Heat Effect and Pipe Cooling System of a Mass Concrete Pile Cap
by Bo Wang and Yifan Song
Buildings 2024, 14(8), 2413; https://doi.org/10.3390/buildings14082413 - 5 Aug 2024
Cited by 2 | Viewed by 1612
Abstract
Under the action of cement hydration heat, the construction environment, thermal insulation measures, and pipe cooling systems, a mass concrete pile cap is subject to a complex internal temperature field, which makes it difficult to control its internal surface temperature difference (T [...] Read more.
Under the action of cement hydration heat, the construction environment, thermal insulation measures, and pipe cooling systems, a mass concrete pile cap is subject to a complex internal temperature field, which makes it difficult to control its internal surface temperature difference (TISTD), the internal adiabatic temperature rise (TIATR), and the surface temperature (TST). In this study, a mass concrete pile cap of a very large bridge (the length, width, and height were 26.40 m, 20.90 m, and 5.00 m, respectively, and the central-pier pile cap was constructed with C40 concrete) was taken as the research object. The control factors affecting the temperature field of the pile cap were determined by comparing the field temperature measurements with the values calculated with finite element software simulation analysis. By using Midas Civil (2022 v1.2) and Midas FEA (NX 2022) finite element software, these factors (the concrete mold temperature, the concrete surface convection coefficient, the ambient temperature, the pipe cooling system parameters, etc.) were numerically analyzed, and their influence laws and degrees were determined. Full article
(This article belongs to the Section Building Energy, Physics, Environment, and Systems)
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13 pages, 1282 KiB  
Article
Development of a Compartment Model to Study the Pharmacokinetics of Medical THC after Oral Administration
by Thanachok Mahahong and Teerapol Saleewong
Computation 2024, 12(6), 119; https://doi.org/10.3390/computation12060119 - 11 Jun 2024
Viewed by 1907
Abstract
The therapeutic potential of delta9-tetrahydrocannabinol (THC), a primary cannabinoid in the cannabis plant, has led to its development into oral medical products for treating various conditions. However, THC, being a psychoactive substance, can lead to addiction if taken in inappropriate amounts. Thus, studying [...] Read more.
The therapeutic potential of delta9-tetrahydrocannabinol (THC), a primary cannabinoid in the cannabis plant, has led to its development into oral medical products for treating various conditions. However, THC, being a psychoactive substance, can lead to addiction if taken in inappropriate amounts. Thus, studying the pharmacokinetics of THC is crucial for understanding how the drug behaves in the body after administration. This study aims to develop a multi-compartmental model to investigate the pharmacokinetics of medical THC and its metabolites after oral administration. Using the law of mass action, the model was converted into ordinary differential equations (ODEs) to describe the rate of concentration changes of THC and its metabolites in each compartment. The nonstandard finite difference (NSFD) method was then applied to construct numerical solution schemes, which were implemented in MATLAB along with estimated pharmacokinetic rate constants. The results demonstrate that the simulation curves depicting the plasma concentration–time profiles of THC and 11-hydroxy-THC (THC-OH) closely resemble actual data samples, indicating the model’s accuracy. Moreover, the model predicts the pharmacokinetics of THC and its metabolites in various tissues. Consequently, this model serves as a valuable tool for enhancing our understanding of the pharmacokinetics of THC and its metabolites, guiding dosage adjustments, and determining administration durations for oral medical THC. Full article
(This article belongs to the Topic Mathematical Modeling)
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14 pages, 18456 KiB  
Article
Compression and Splitting Tensile Strength Model of Recycled Seawater and Sea Sand Concrete after Seawater Freeze–Thaw Cycles
by Zhenyu Tan and Deqiang Yang
Buildings 2024, 14(6), 1671; https://doi.org/10.3390/buildings14061671 - 5 Jun 2024
Cited by 5 | Viewed by 1419
Abstract
Using seawater, sea sand, and recycled bricks to make concrete for nearshore and marine engineering can save resources and protect the environment. Therefore, this article studies the mechanical degradation law and failure mechanism of recycled seawater and sea sand concrete (SSC) after seawater [...] Read more.
Using seawater, sea sand, and recycled bricks to make concrete for nearshore and marine engineering can save resources and protect the environment. Therefore, this article studies the mechanical degradation law and failure mechanism of recycled seawater and sea sand concrete (SSC) after seawater freeze–thaw (SFT) cycles. Using the replacement rate of recycled brick coarse aggregate as a variable, the mass loss rate, relative dynamic elastic modulus, compression and splitting tensile strength, and microstructure changes of specimens under different SFT cycles were tested, and a mechanical performance degradation model was established. The results indicate that the SFT failure of recycled brick coarse aggregate SSC results from the action of physical SFT and chemical crystallization. Friedel’s salts without cementitious properties and ettringite with expansive properties are generated inside the concrete due to the chloride and sulfate ions in the internal concrete and external seawater reacting with cement hydration products. The formation of harmful crystals leads to the loosening of the concrete, especially in the interface area between brick aggregates and cement. The calculated results of the mechanical model established in this article agree with the test results. The compression and splitting tensile strength decrease linearly with the increase in SFT cycles. Full article
(This article belongs to the Section Building Materials, and Repair & Renovation)
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16 pages, 3806 KiB  
Article
Investigating the Suitability of Various Silver(I) Complexes for Use in a Cyanide-Free Silver Electrolyte
by Christoph Baumer, Udo Schmidt and Andreas Bund
Coatings 2024, 14(5), 618; https://doi.org/10.3390/coatings14050618 - 14 May 2024
Cited by 2 | Viewed by 2161
Abstract
The suitability of various nitrogen, sulfur, oxygen, and phosphorus compounds as complexing agents in a silver electrolyte was examined by using potentiometric titration under practical conditions. The setup consisted of three electrodes to measure the pH and the activity of the silver ions [...] Read more.
The suitability of various nitrogen, sulfur, oxygen, and phosphorus compounds as complexing agents in a silver electrolyte was examined by using potentiometric titration under practical conditions. The setup consisted of three electrodes to measure the pH and the activity of the silver ions simultaneously. Different ratios of silver to complexing agent from 1:10 to 1:1 at a constant ionic strength of 0.2 mol/L were investigated. The type of the complexes and their corresponding critical stability constants were evaluated by fitting the measured data using a self-developed algorithm. The pH and Nernst potential curve were calculated for the assumed complexes based on the law of mass action to find the best approximation. The correct definition of the occurring species is challenging and can lead to significant changes in the calculation of stability constants. For this reason, the measured silver potential curves were primarily used for the rating of the complexing agents. An evaluation of the measurements shows that the donor atom of the complexing agent and its ligand field strongly affected the stability and type of the complexes. Only a few complexing agents were found to be suitable for use in the cyanide-free silver electrolyte. Full article
(This article belongs to the Section Surface Characterization, Deposition and Modification)
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