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14 pages, 6555 KiB  
Article
Analysis and Investigation of Diffusion-Induced Stress in Lithium-Ion Particle Through Elastic-Viscoplastic Model of Binder
by Juanhua Cao and Yafang Zhang
Batteries 2025, 11(4), 132; https://doi.org/10.3390/batteries11040132 - 29 Mar 2025
Viewed by 263
Abstract
During the charging and discharging process of lithium-ion batteries, lithium-ions are embedded and removed from the active particles, leading to volume expansion and contraction of the active particles, and hence diffusion-induced stress (DIS) is generated. DIS leads to fatigue damage of the active [...] Read more.
During the charging and discharging process of lithium-ion batteries, lithium-ions are embedded and removed from the active particles, leading to volume expansion and contraction of the active particles, and hence diffusion-induced stress (DIS) is generated. DIS leads to fatigue damage of the active particles during periodic cycling, causing battery aging and capacity degradation. This article establishes a two-dimensional particle-binder system model in which a linear elastic model is used for the active particle, and an elastic-viscoplastic model is used for the binder. The state of charge, stress, and strain of the particle-binder system under different charge rates are investigated. The simulation results show that the location of particle crack excitation is related to two factors: the concentration gradient of lithium-ion and the binder confinement effect. Under a lower charge rate, the crack excitation position of the particle located at the edge of the particle-binder interfacial (PBI) is mainly attributed to the binder confinement effect, while under a higher charge rate, the crack excitation position occurs at the center of the particle due to the dominance of concentration gradient effect. Furthermore, analysis reveals that the binder undergoes plastic deformation due to the traction force caused by particle expansion, which weakens the constraint on the particle and prevents PBI debonding. Finally, a binder with lower stiffness and higher yield strength behavior is recommended for rapid stress release of particles and could reduce plastic deformation of the binder. Full article
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16 pages, 5363 KiB  
Article
Leaching of a Cs- and Sr-Rich Waste Stream Immobilized in Alkali-Activated Matrices
by Lander Frederickx, Emile Mukiza and Quoc Tri Phung
Sustainability 2025, 17(4), 1756; https://doi.org/10.3390/su17041756 - 19 Feb 2025
Viewed by 361
Abstract
In the context of the disposal of spent radioactive fuel, heat-emitting radionuclides such as Cs and Sr are of utmost concern, as they have a major influence on the distance at which disposal galleries should be spaced apart and, thus, the cost of [...] Read more.
In the context of the disposal of spent radioactive fuel, heat-emitting radionuclides such as Cs and Sr are of utmost concern, as they have a major influence on the distance at which disposal galleries should be spaced apart and, thus, the cost of a disposal facility. Therefore, certain scenarios investigate the partitioning and transmutation of spent fuel to optimize the disposability of both Cs- and Sr-rich waste streams and the remaining fractions. In this study, the Cs- and Sr-rich waste stream, a nitrate-based solution, was immobilized in metakaolin and blast furnace slag-based alkali-activated matrices. These matrices were chosen for immobilization because they are known to offer advantages in terms of durability and/or heat resistance compared with traditional cementitious materials. The goal of this study is to develop an optimal recipe for the retention of Cs and Sr. For this purpose, recipes were developed following a design-of-experiments approach by varying the water-to-binder ratio, precursor, and waste loading while respecting matrix constraints. Leaching tests in deionized water showed that the metakaolin-based matrix was superior for the combined retention of both Cs and Sr. The optimal recipe was further tested under accelerated leaching conditions in an ammonium nitrate solution, which revealed that the leaching of Cs and Sr remained within reasonable limits. These results confirm that alkali-activated materials can be effectively used for the immobilization and long-term retention of heat-emitting radionuclides. Full article
(This article belongs to the Section Waste and Recycling)
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23 pages, 6586 KiB  
Article
Formwork Engineering for Sustainable Concrete Construction
by Jonny Nilimaa, Yaser Gamil and Vasiola Zhaka
CivilEng 2023, 4(4), 1098-1120; https://doi.org/10.3390/civileng4040060 - 17 Oct 2023
Cited by 19 | Viewed by 13352
Abstract
This study provides a comprehensive review of the engineering challenges of formwork in concrete construction. The paper investigates different formwork systems, their design based on form pressure, and the difficulties of form stripping. Alternative binders are gaining more and more interest by opening [...] Read more.
This study provides a comprehensive review of the engineering challenges of formwork in concrete construction. The paper investigates different formwork systems, their design based on form pressure, and the difficulties of form stripping. Alternative binders are gaining more and more interest by opening new opportunities for sustainable concrete materials and their impact on form pressure and concrete setting is also investigated in this paper. The discussion involves several engineering challenges such as sustainability, safety, and economy, while it also explores previous case studies, and discusses future trends in formwork design. The findings pinpoint that choosing an appropriate formwork system depends significantly on project-specific constraints and that the development of innovative materials and technologies presents significant benefits but also new challenges, including the need for training and regulation. Current trends in formwork design and use show promising possibilities for the integration of digital technologies and the development of sustainable and ‘smart’ formwork systems. Continued research within the field has the possibility to explore new formwork materials and technologies, which will contribute to the implementation of more effective and sustainable practices in concrete construction. Full article
(This article belongs to the Special Issue Feature Papers in CivilEng)
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15 pages, 3806 KiB  
Article
A Multiphysics-Multiscale Model for Particle–Binder Interactions in Electrode of Lithium-Ion Batteries
by Yasir Ali, Imran Shah, Tariq Amin Khan and Noman Iqbal
Energies 2023, 16(15), 5823; https://doi.org/10.3390/en16155823 - 5 Aug 2023
Cited by 1 | Viewed by 1899
Abstract
Understanding the electrochemical and mechanical degradations inside the electrodes of lithium-ion battery is crucial for the design of robust electrodes. A typical lithium-ion battery electrode consists of active particles enclosed with conductive binder and an electrolyte. During the charging and discharging process, these [...] Read more.
Understanding the electrochemical and mechanical degradations inside the electrodes of lithium-ion battery is crucial for the design of robust electrodes. A typical lithium-ion battery electrode consists of active particles enclosed with conductive binder and an electrolyte. During the charging and discharging process, these adjacent materials create a mechanical confinement which suppresses the expansion and contraction of the particles and affects overall performance. The electrochemical and mechanical response mutually affect each other. The particle level expansion/contraction alters the electrochemical response at the electrode level. In return, the electrode level kinetics affect the stress at the particle level. In this paper, we developed a multiphysics–multiscale model to analyze the electrochemical and mechanical responses at both the particle and cell level. The 1D Li-ion battery model is fully coupled with 2D representative volume element (RVE) model, where the particles are covered in binder layers and bridged through the binder. The simulation results show that when the binder constraint is incorporated, the particles achieve a lower surface state of charge during charging. Further, the cell charging time increases by 7.4% and the discharge capacity reduces by 1.4% for 1 C-rate charge/discharge. In addition, mechanical interaction creates inhomogeneous stress inside the particle, which results in particle fracture and particle–binder debonding. The developed model will provide insights into the mechanisms of battery degradation for improving the performance of Li-ion batteries. Full article
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22 pages, 9768 KiB  
Article
Investigating Asphalt Self-Healing with Colorless Binder and Pigmented Rejuvenator
by Tiago Ribeiro, Ana Cristina Freire, Margarida Sá-da-Costa, João Canejo, Vinicius Cordeiro and Rui Micaelo
Sustainability 2023, 15(5), 4556; https://doi.org/10.3390/su15054556 - 3 Mar 2023
Cited by 9 | Viewed by 2418
Abstract
Despite asphalt self-healing with encapsulated rejuvenators having been intensively researched over the last decade, there is still uncertainty about the performance advantages granted by this technology. As a way of adding to the existing set of research methodologies, this study aimed to test [...] Read more.
Despite asphalt self-healing with encapsulated rejuvenators having been intensively researched over the last decade, there is still uncertainty about the performance advantages granted by this technology. As a way of adding to the existing set of research methodologies, this study aimed to test the feasibility of a visual method to investigate the working mechanism of encapsulated rejuvenators in the bituminous mixture. For this purpose, clear bituminous mixtures were produced using a colorless synthetic binder and a pigment was added to the rejuvenator incorporated in the calcium alginate capsules. The internal structure of the bituminous mixtures containing these capsules was inspected both on loaded and unloaded specimens. The colored rejuvenator was also directly added to cracked specimens and its distribution was studied, along with the interaction between the rejuvenator and the synthetic binder. The results show that the rejuvenator could modify the binder to a limited extent, and the bituminous mixtures containing capsules showed evidence of rejuvenator release. It is demonstrated that the aggregate gradation of mixtures has a significant effect on capsule damage and rejuvenator release. However, the pigment can be filtrated from the rejuvenator by the capsule polymer structure and the asphalt. Even though the methodology presented some constraints, it has been proven to be capable of achieving the initial goal, while also acting as an important first step in the visual study of rejuvenator release in asphalt. Full article
(This article belongs to the Special Issue Sustainability in Pavement Materials and Design)
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18 pages, 3184 KiB  
Article
Research on the Fatigue Properties of Rejuvenated Asphalt Prepared by Waste Cooking Oil Pre-Desulfurized Crumb Tire Rubber
by Ruikun Dong, Zhiyu Zhang, Tao Zhou, Weitong Deng and Hong You
Polymers 2023, 15(3), 740; https://doi.org/10.3390/polym15030740 - 31 Jan 2023
Cited by 7 | Viewed by 1864
Abstract
Fatigue cracking has hitherto been a crucial constraint on the development of reclaimed asphalt pavements attributed to the performance of rejuvenated asphalt binder. Therefore, it is extremely significant to evaluate the fatigue performance of rejuvenated asphalt precisely and objectively and to improve the [...] Read more.
Fatigue cracking has hitherto been a crucial constraint on the development of reclaimed asphalt pavements attributed to the performance of rejuvenated asphalt binder. Therefore, it is extremely significant to evaluate the fatigue performance of rejuvenated asphalt precisely and objectively and to improve the fatigue life of rejuvenated asphalt binders. With preceding research in our group, this paper investigated the fatigue properties of waste rubber/oil (WRO) rejuvenated asphalt and universal rejuvenated asphalt by dynamic shear rheometer test (DSR). The applicability of common fatigue life evaluation indexes and the response to internal and external influences on the fatigue performance of rejuvenated asphalt were analyzed. It is demonstrated that Np20 corresponding to the mutagenesis of phase angle is physically significant and independent of the parameters including rejuvenator type, loading mode and loading level, which was recommended as the evaluation index for fatigue life of rejuvenated asphalt in this paper. The fatigue performance of both WRO and universal rejuvenated asphalt is found to decrease with loading frequency and loading level, but the fatigue life of WRO rejuvenated asphalt is comparatively superior to the latter, particularly at high loading frequencies and levels. Influenced by waste tire crumb rubber (WTCR), increasing the proportion of WTCR can improve the fatigue life of rejuvenated asphalt. When compared to other rejuvenated asphalt, RWRO@55 rejuvenated asphalt shows better fatigue performance and its fatigue life rebounds at high loading frequency. Consequently, the recommended mastic–oil ratio is 5:5. However, when the rheological recoverability compensation is considered, the fatigue lifetime evaluation of rejuvenated asphalt will be changed significantly, and therefore the fatigue performance evaluation of rejuvenated asphalt should consider the influence of rheological recoverability to develop a comprehensive evaluation system. Full article
(This article belongs to the Special Issue Interpenetrating Polymer Networks as Versatile Materials)
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23 pages, 3393 KiB  
Article
Development of Cementitious Mortars for Aerial Additive Manufacturing
by Barrie Dams, Binling Chen, Paul Shepherd and Richard J. Ball
Appl. Sci. 2023, 13(1), 641; https://doi.org/10.3390/app13010641 - 3 Jan 2023
Cited by 11 | Viewed by 10383
Abstract
Additive Manufacturing (AM) methods in the construction industry typically employ ground-based deposition methods. An alternative to transform the role of AM in construction is to introduce an aerial capability. A recent project titled Aerial Additive Manufacturing (AAM), the first AM system to use [...] Read more.
Additive Manufacturing (AM) methods in the construction industry typically employ ground-based deposition methods. An alternative to transform the role of AM in construction is to introduce an aerial capability. A recent project titled Aerial Additive Manufacturing (AAM), the first AM system to use untethered, unmanned aerial vehicles (or ‘drones’), has demonstrated the 3D-printing of cementitious materials during flight. An autonomous aerial system would minimise requirements for working at height, thus reducing safety risks and release AM from ground-based constraints. This study investigates viscous cementitious mortars for AAM. To assess workability and buildability, a robotic arm representing UAV movement in three-dimensional space moved a lightweight deposition device to extrude multiple layers. Constituents such as Pulverised Fuel-Ash, Silica fume, polyol resin, limeX70 and Polypropylene fibres were added to cement-based material mixes. Sand:binder ratios were a maximum of 1.00 and Water:binder ratios ranged from 0.33–0.47. Workability and buildability of mixes were evaluated using performance parameters such as power required for extrusion, number of layers successfully extruded, the extent of deformation of extruded layers and evaluation of mechanical and rheological properties. Rheology tests revealed mortars with a suitable workability-buildability balance possessed a Complex modulus of 3–6 MPa. Mechanical tests showed that resistance to deformation and buildability positively correlate and indicate compressive strengths in excess of 25 MPa. This study has demonstrated that structural cementitious material can be processed by a device light enough to be carried by a UAV to produce an unsupported, coherent multiple-layered object and further demonstrated the feasibility of untethered AAM as an alternative to ground-based AM applications in construction. Full article
(This article belongs to the Special Issue Durability of Advanced Cement and Concrete Materials)
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18 pages, 3915 KiB  
Article
Mixture Optimization of Sustainable Concrete with Silica Fume Considering CO2 Emissions and Cost
by Yi-Sheng Wang, Hyeong-Kyu Cho and Xiao-Yong Wang
Buildings 2022, 12(10), 1580; https://doi.org/10.3390/buildings12101580 - 1 Oct 2022
Cited by 4 | Viewed by 2445
Abstract
This research presents a framework for the mixture design of sustainable SF-modified concrete. The design strength at 28 days was scaled to different values (e.g., 30, 40, 50, and 60 MPa). CO2 emissions and cost were chosen as the design variables to [...] Read more.
This research presents a framework for the mixture design of sustainable SF-modified concrete. The design strength at 28 days was scaled to different values (e.g., 30, 40, 50, and 60 MPa). CO2 emissions and cost were chosen as the design variables to optimize. Strength, slump, and carbonation durability with global warming were applied as constraints of optimal design. The analysis revealed that, for low-CO2 concrete, when the design strength was 30 or 40 MPa, to fulfill the requirement of carbonation, the actual concrete strength ought to be 45.39 MPa, which was much greater than the design strength. Carbonation did not affect the mixtures scaled to a high design strength (50 and 60 MPa). The SF/binder ratio was maximum for low-CO2 concrete. Furthermore, for low-total-cost concrete, when the design strength was 30 MPa, the actual strength was 31.28 MPa after considering carbonation. Moreover, when considering global warming, the actual strength should be 33.44 MPa. The SF/binder ratio was minimum for low-cost concrete. Lastly, for low-material-cost concrete, the design was equivalent to the low-total-cost concrete, along with much lower CO2 emissions. In summary, the suggested technique is valuable for the design of sustainable SF-modified concrete with low CO2 and low cost. Full article
(This article belongs to the Special Issue CO2 Neutrality of Sustainable Concrete Materials)
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16 pages, 20986 KiB  
Article
Lifecycle Cost Analysis of Recycled Asphalt Pavements: Determining Cost of Recycled Materials for an Urban Highway Section
by Umair Hasan, Andrew Whyte, Hamad Al Jassmi and Aisha Hasan
CivilEng 2022, 3(2), 316-331; https://doi.org/10.3390/civileng3020019 - 8 Apr 2022
Cited by 10 | Viewed by 5428
Abstract
Growing demand for road infrastructures and accompanying environmental footprint calls for the replacement of pavement materials with recycled options. The complexities in real-world usability are dependent upon project-specific characteristics and are affected by budgetary constraints of local governmental agencies, material applicability, and climatical [...] Read more.
Growing demand for road infrastructures and accompanying environmental footprint calls for the replacement of pavement materials with recycled options. The complexities in real-world usability are dependent upon project-specific characteristics and are affected by budgetary constraints of local governmental agencies, material applicability, and climatical conditions. This study conducts a comprehensive lifecycle cost analysis (LCCA) of an urban highway section “E10” in the hot Middle Eastern climate of Abu Dhabi, where virgin asphalt usage is dominant, using actual cost data under multiple scenarios and recycled construction waste (RCW) usage across aggregate layers and recycled asphalt pavement (RAP) across wearing, binder, and asphalt base courses. Blast furnace slag as partial cement replacement for road concrete works is also analysed. Impacts across all lifecycle stages from initial earthworks and construction to routine maintenance and operation were compared. Results found that cost of sustainable construction is lower. Cost reduction was highest for RAP and RCW usage, particularly when the usage was accumulated. The optimum cost scenario used 25% RCW in the sub-base, 80% RCW in the unbound base, 25% warm-mix asphalt (WMA) RAP in the asphalt base, 15% warm-mix RAP in the binder and wearing courses, and 65% slag for concrete roadworks and resulted in USD 2.6 million (15%) cost reduction over 30 years from 2015 to 2045. Full article
(This article belongs to the Special Issue Reclaimed Asphalt Materials for Pavement Layers)
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21 pages, 6821 KiB  
Article
Lifecycle Analysis of Recycled Asphalt Pavements: Case Study Scenario Analyses of an Urban Highway Section
by Aisha Hasan, Umair Hasan, Andrew Whyte and Hamad Al Jassmi
CivilEng 2022, 3(2), 242-262; https://doi.org/10.3390/civileng3020015 - 25 Mar 2022
Cited by 14 | Viewed by 5535
Abstract
Roads account for a major part of energy/resource consumption and emission of GHGs, such as CO2, PM, NOx, O3, etc., due to high demand for virgin materials, specifically in developing regions. The applicability of recycled materials, such [...] Read more.
Roads account for a major part of energy/resource consumption and emission of GHGs, such as CO2, PM, NOx, O3, etc., due to high demand for virgin materials, specifically in developing regions. The applicability of recycled materials, such as recycled asphalt pavement (RAP) and other alternative approaches for, e.g., warm-mix asphalt (WMA), in developed countries is hindered by project-specific constraints and lack of empirical studies in these regions. Lifecycle assessment studies on the usage of these road options from actual projects in the developing countries can aid decision makers choose sustainable material approaches by providing case study examples as guidelines. To that end, this study analyses environmental in/out-flows for a traditional approach and multiple green approaches (RAP and WMA) for a major highway section in Abu Dhabi through a 30-year (2015–2045) lifecycle approach. Roadworks were modelled in SimaPro according to real-world conditions, and the expected burden mitigation in each stage is calculated. Benefits of using optimum RAP-based options and a virgin-material-based WMA case against the baseline virgin material case were also investigated. Results showed benefits of WMA as higher than replacing virgin asphalt with recycled asphalt (25% RAP asphalt base, 15% RAP binder and wearing courses). Land use (19%) and energy consumption (16%) showed the highest reduction, followed by ozone depletion (14%), ionizing radiation (11%), PM (8%), acidification (7%) and global warming potential (6%) across all pavement lifecycle stages and environmental indicators. Similar results were obtained for other scenarios with lesser degrees of reduction, which show the significance of replacing HMA with WMA for real-world projects, specifically in mega road projects in Abu Dhabi and the Middle East towards cutting the significant carbon footprint of asphalt pavements. Full article
(This article belongs to the Special Issue Reclaimed Asphalt Materials for Pavement Layers)
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12 pages, 3698 KiB  
Article
Carbon Aerogel Based Waterborne Ultra-Black Coatings with High Light Absorption
by Jie Xu, Yifan Shi, Jiangling Li, Guangzhen Cui and Guangxin Gu
Coatings 2021, 11(5), 563; https://doi.org/10.3390/coatings11050563 - 11 May 2021
Cited by 9 | Viewed by 3426
Abstract
In this paper, we wish to report the preparation of ultra-black films via spraying coatings composed of waterborne binders and low-cost carbon aerogels on pre-treated tinplate. The CAs were prepared by annealing resorcinol-formaldehyde resin (RF resin) and the following CO2 activation, of [...] Read more.
In this paper, we wish to report the preparation of ultra-black films via spraying coatings composed of waterborne binders and low-cost carbon aerogels on pre-treated tinplate. The CAs were prepared by annealing resorcinol-formaldehyde resin (RF resin) and the following CO2 activation, of which the reflectance was less than 0.4% in a wide wavelength range. The reflectance of different coatings, which using CAs as functional pigments, ranged from 1.8% to 4.3% in the visible light region (400−760 nm), while it ranged from 1.9% to 4.2% in the near-infrared region (760–1100 nm). Further studies revealed the relationship between the pigment-to-binder ratio and reflectance and found the best ratio to be 0.96, and the minimum reflection was less than 1.8%. Outstanding adhesion to the tinplate substrate was also achieved using a two-component polyurethane binder after the thermal cycling test carried out from −100 °C to 100 °C. The fabrication process of ultra-black coatings is particularly convenient to remove the constraints of high costs and complex processes, making it instructive guidance for industrial production. Full article
(This article belongs to the Section Functional Polymer Coatings and Films)
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26 pages, 5425 KiB  
Article
Effects of Amorphous Poly Alpha Olefin (APAO) and Polyphosphoric Acid (PPA) on the Rheological Properties, Compatibility and Stability of Asphalt Binder
by Xiaoguang Pei and Weiyu Fan
Materials 2021, 14(9), 2458; https://doi.org/10.3390/ma14092458 - 10 May 2021
Cited by 12 | Viewed by 3398
Abstract
High production costs and poor storage stability have become important constraints in the manufacture of modified asphalt binder. To simplify the production process and reduce the production cost, amorphous poly alpha olefin (APAO) and polyphosphoric acid (PPA) were applied to prepare highly stable [...] Read more.
High production costs and poor storage stability have become important constraints in the manufacture of modified asphalt binder. To simplify the production process and reduce the production cost, amorphous poly alpha olefin (APAO) and polyphosphoric acid (PPA) were applied to prepare highly stable modified asphalt binder. The influence of APAO/PPA on the temperature sensitivity, rheological property, storage stability, compatibility and microstructure of neat binder were studied by rotational viscosity (RV), dynamic shear rheometer (DSR), bending beam rheometer (BBR) and Fourier transform infrared (FTIR) spectroscopy. The results show that the incorporation of APAO/PPA reduced the temperature sensitivity of neat binder. The combined effect of APAO/PPA contributed to the improvement in deformation resistance, which was evidenced by the increase in failure temperature and percent recovery. However, the compound modification of APAO/PPA decreased the binder’s low-temperature performance. APAO strengthened the fatigue resistance of the binder, while PPA reduced the anti-fatigue performance. Composite modified asphalt binder with superior storage stability could be prepared, which was confirmed by the desired Cole–Cole plots and fluorescence imaging. Furthermore, chemical and physical reactions occurred during the APAO/PPA modification process. Overall, 2 wt.% (weight percentage) APAO and 1.5 wt.% PPA are recommended for the production of modified asphalt binder with remarkable rheological performance and storage stability. Full article
(This article belongs to the Special Issue Research and Development of Modified Building Materials)
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22 pages, 5313 KiB  
Article
Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength
by Eric R. Samuels and Irina F. Sevrioukova
Int. J. Mol. Sci. 2021, 22(2), 852; https://doi.org/10.3390/ijms22020852 - 16 Jan 2021
Cited by 16 | Viewed by 3723
Abstract
Inhibition of the major human drug-metabolizing cytochrome P450 3A4 (CYP3A4) by pharmaceuticals and other xenobiotics could lead to toxicity, drug–drug interactions and other adverse effects, as well as pharmacoenhancement. Despite serious clinical implications, the structural basis and attributes required for the potent inhibition [...] Read more.
Inhibition of the major human drug-metabolizing cytochrome P450 3A4 (CYP3A4) by pharmaceuticals and other xenobiotics could lead to toxicity, drug–drug interactions and other adverse effects, as well as pharmacoenhancement. Despite serious clinical implications, the structural basis and attributes required for the potent inhibition of CYP3A4 remain to be established. We utilized a rational inhibitor design to investigate the structure–activity relationships in the analogues of ritonavir, the most potent CYP3A4 inhibitor in clinical use. This study elucidated the optimal length of the head-group spacer using eleven (series V) analogues with the R1/R2 side-groups as phenyls or R1–phenyl/R2–indole/naphthalene in various stereo configurations. Spectral, functional and structural characterization of the inhibitory complexes showed that a one-atom head-group linker elongation, from pyridyl–ethyl to pyridyl–propyl, was beneficial and markedly improved Ks, IC50 and thermostability of CYP3A4. In contrast, a two-atom linker extension led to a multi-fold decrease in the binding and inhibitory strength, possibly due to spatial and/or conformational constraints. The lead compound, 3h, was among the best inhibitors designed so far and overall, the strongest binder (Ks and IC50 of 0.007 and 0.090 µM, respectively). 3h was the fourth structurally simpler inhibitor superior to ritonavir, which further demonstrates the power of our approach. Full article
(This article belongs to the Special Issue Cytochromes P450: Drug Metabolism, Bioactivation and Biodiversity 3.0)
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21 pages, 971 KiB  
Article
Principal Component Neural Networks for Modeling, Prediction, and Optimization of Hot Mix Asphalt Dynamics Modulus
by Parnian Ghasemi, Mohamad Aslani, Derrick K. Rollins and R. Christopher Williams
Infrastructures 2019, 4(3), 53; https://doi.org/10.3390/infrastructures4030053 - 17 Aug 2019
Cited by 30 | Viewed by 6966
Abstract
The dynamic modulus of hot mix asphalt (HMA) is a fundamental material property that defines the stress-strain relationship based on viscoelastic principles and is a function of HMA properties, loading rate, and temperature. Because of the large number of efficacious predictors (factors) and [...] Read more.
The dynamic modulus of hot mix asphalt (HMA) is a fundamental material property that defines the stress-strain relationship based on viscoelastic principles and is a function of HMA properties, loading rate, and temperature. Because of the large number of efficacious predictors (factors) and their nonlinear interrelationships, developing predictive models for dynamic modulus can be a challenging task. In this research, results obtained from a series of laboratory tests including mixture dynamic modulus, aggregate gradation, dynamic shear rheometer (on asphalt binder), and mixture volumetric are used to create a database. The created database is used to develop a model for estimating the dynamic modulus. First, the highly correlated predictor variables are detected, then Principal Component Analysis (PCA) is used to first reduce the problem dimensionality, then to produce a set of orthogonal pseudo-inputs from which two separate predictive models were developed using linear regression analysis and Artificial Neural Networks (ANN). These models are compared to existing predictive models using both statistical analysis and Receiver Operating Characteristic (ROC) Analysis. Empirically-based predictive models can behave differently outside of the convex hull of their input variables space, and it is very risky to use them outside of their input space, so this is not common practice of design engineers. To prevent extrapolation, an input hyper-space is added as a constraint to the model. To demonstrate an application of the proposed framework, it was used to solve design-based optimization problems, in two of which optimal and inverse design are presented and solved using a mean-variance mapping optimization algorithm. The design parameters satisfy the current design specifications of asphalt pavement and can be used as a first step in solving real-life design problems. Full article
(This article belongs to the Special Issue Recent Advances and Future Trends in Pavement Engineering)
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14 pages, 1606 KiB  
Article
Impact of Climate Change on the Optimization of Mixture Design of Low-CO2 Concrete Containing Fly Ash and Slag
by Xiao-Yong Wang
Sustainability 2019, 11(12), 3394; https://doi.org/10.3390/su11123394 - 19 Jun 2019
Cited by 7 | Viewed by 3274
Abstract
Fly ash and slag have been widely used to produce low-CO2 concrete. However, previous studies have not paid enough attention to the lower carbonation resistance of fly-ash-and-slag-blended concrete and the aggravations of carbonation due to climate change. This study proposes a technique [...] Read more.
Fly ash and slag have been widely used to produce low-CO2 concrete. However, previous studies have not paid enough attention to the lower carbonation resistance of fly-ash-and-slag-blended concrete and the aggravations of carbonation due to climate change. This study proposes a technique for the design of fly-ash-and-slag-blended concrete considering carbonation durability coupled with various climate change scenarios. First, CO2 emissions are evaluated from concrete mixtures. Concrete strength and carbonation depth are evaluated using efficiency factors of fly ash and slag. A genetic algorithm (GA) is used to find the optimal mixture with the lowest CO2 emissions considering the requirements of strength, carbonation durability, and workability. Second, we clarify the effect of cost on the mixture design of low-CO2 concrete. A genetic algorithm is also used to find the optimal mixture with the lowest cost. We found that the optimal mixture with the lowest cost is different from that with the lowest CO2 emissions. Third, by adding the additional constraint of cost, Pareto optimal mixtures are determined, which consider both lower CO2 emissions and lower material cost. The analysis results show that carbonation durability is the control factor of mixture design of fly ash-slag blended concrete. To mitigate the challenge of climate change, the binder content of blended concrete should be increased. Full article
(This article belongs to the Special Issue Sustainable Building Materials Research)
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