Chemical Effects Research Articles

Discrete Boltzmann model with split collision for nonequilibrium reactive flows* *This work is supported by the National Natural Science Foundation of China (under Grant Nos. U2242214, 51806116 and 91441120), the Guangdong Basic and Applied Basic Research Foundation (under Grant Nos. 2022A1515012116 and 2024A1515010927), the Natural Science Foundation of Fujian Province (under Grant Nos. 2021J01652, 2021J01655), and the China Scholarship Council

A multi-relaxation-time discrete Boltzmann model (DBM) with split collision is proposed for both subsonic and supersonic compressible reacting flows, where chemical reactions take place among various components. The physical model is based on a unified set of discrete Boltzmann equations that describes the evolution of each chemical species with adjustable acceleration, specific heat ratio, and Prandtl number. On the right-hand side of discrete Boltzmann equations, the collision, force, and reaction terms denote the change rates of distribution functions due to self- and cross-collisions, external forces, and chemical reactions, respectively. The source terms can be calculated in three ways, among which the matrix inversion method possesses the highest physical accuracy and computational efficiency. Through Chapman–Enskog analysis, it is proved that the DBM is consistent with the reactive Navier–Stokes equations, Fick's law and the Stefan–Maxwell diffusion equation in the hydrodynamic limit. Compared with the one-step-relaxation model, the split collision model offers a detailed and precise description of hydrodynamic, thermodynamic, and chemical nonequilibrium effects. Finally, the model is validated by six benchmarks, including multicomponent diffusion, mixture in the force field, Kelvin–Helmholtz instability, flame at constant pressure, opposing chemical reaction, and steady detonation.

Thermo-Chemo-Mechanical Modeling of Residual Stress in Unidirectional Carbon Fiber-Reinforced Polymers during Manufacture.

The application of carbon fiber-reinforced composite materials in marine engineering is growing steadily. The mechanical properties of unbonded flexible risers using composite tensile armor wire are highly valued. However, the curing process generates a certain amount of internal residual stress. We present a detailed analysis of epoxy resin laminates to assess the impact of thermal, chemical, and mechanical effects on the curing stress and strain. An empirical model that correlates temperature and degree of cure was developed to precisely fit the elastic modulus data of the curing resin. The chemical kinetics of the epoxy resin system was characterized using differential scanning calorimetry (DSC), while the tensile relaxation modulus was determined through a dynamic mechanical analysis. The viscoelastic model was calibrated using the elastic modulus data of the cured resin combining temperature and degree of the curing (thermochemical kinetics) responses. Based on the principle of time-temperature superposition, the displacement factor and relaxation behavior of the material were also accurately captured by employing the same principle of time-temperature superposition. Utilizing the empirical model for degree of cure and modulus, we predicted micro-curing-induced strains in cured composite materials, which were then validated with experimental observations.

Sonochemical synthesis of hollow mesoporous silica spheres (HMSSs) and its effective utilization for one-step synthesis of curcumin-loaded HMSSs

Herein, HMSSs were successfully synthesized using the sonochemical method. Compared with a conventional synthesis under continuous stirring, HMSSs synthesized under ultrasound irradiation were uniform hollow spheres with a thinner mesoporous shell, resulting in higher pore volumes and larger specific surface areas. The hollow cores were acquired without the templates but from ethanol droplets generated in situ by ultrasound. The ethanol/water volume ratio (E/W) affected the structures of sonochemical synthesized particles, i.e., mesoporous silica particles were obtained at low E/W before transforming to HMSSs under moderate E/W and dense silica spheres at high E/W. Varying [NH4OH] base catalysts in an aqueous phase altered the core structure of HMSSs from hollow cores at high [NH4OH] to partial-filled cores at a moderate concentration and non-hollow cores at low [NH4OH]. Ultrasound was effectively utilized to prepare curcumin-loaded HMSSs in a single step. Stable ethanol droplets containing curcumin were produced from the ultrasound's homogenizing effect, leading to curcumin's encapsulation within HMSSs. While the cavitation induced the chemical effect, reducing the reaction time. The encapsulation of curcumin and the formation of HMSSs could occur concurrently; thus, not only is the drug loading step unnecessary, but the efficiency of loading drugs inside HMSSs is also enhanced.

Research on the ignition mechanism and structural optimization of turbulent jet pre-chamber in GDI engines

Turbulent jet ignition has been widely studied, but it is mainly focused on gas engines, the igniting mechanisms of pre-chamber (PC) on GDI engines and the contributions of heat and radicals of the jet in inhomogeneous charge still remain to be clarified. Thus, 3-D simulations with comprehensive spray mixing process were performed under variable structural parameters. The decoupling results of thermal and chemical effects show that the influence of jet temperature on the heat release rate (HRR) inside main chamber (MC) is greater than that of free radicals. The mechanism of hot jet ignition containing free radicals in MC is flame propagation without ignition delay. However, compared to jet temperature, the free radicals in the jet have less effects on HRR in MC after the ignition. The nozzle diameter significantly affects fuel entry into the PC, influencing the pressure difference between PC and MC, and thus the jet velocity and duration. The optimal diameter in this study is 1.0 mm, and the jet duration is prolonged for too small or too large diameters. The nozzle angle is constrained by combustion chamber geometry, with the optimal angle being 140° to avoid jet impingement on cylinder head or piston.

Picosecond Laser Processing of Hierarchical Micro–Nanostructures on Titanium Alloy upon Pre‐ and Postanodization: Morphological, Structural, and Chemical Effects

Recent publications indicate that the order of electrochemical anodization (before or after the laser processing step) plays an important role for the response of bone‐forming osteoblasts—an effect that can be utilized for improving permanent dental or removable bone implants. For exploring these different surface functionalities, multimethod morphological, structural, and chemical characterizations are performed in combination with electrochemical pre‐ and postanodization for two different characteristic microspikes covered by nanometric laser‐induced periodic surface structures on Ti–6Al–4V upon irradiation with near‐infrared ps‐laser pulses (1030 nm wavelength, ≈1 ps pulse duration, 67 and 80 kHz pulse repetition frequency) at two distinct sets of laser fluence and beam scanning parameters. This work involves morphological and topographical investigations by scanning electron microscopy and white light interference microscopy, structural material examinations via X‐ray diffraction, and micro‐Raman spectroscopy, as well as near‐surface chemical analyses by X‐ray photoelectron spectroscopy and hard X‐ray photoelectron spectroscopy. The results allow to qualify the mean laser ablation depth, assess the spike geometry and surface roughness parameters, and provide new detailed insights into the near‐surface oxidation that may affect the different cell growth behavior for pre‐ or postanodized medical implants.

Synergist enhancement of effective desilication of graphite ore by rotary triboelectric separation and surface modification

Desilication of graphite ores helps to ensure their high-value applications. Surface modification and triboelectric separation methods were used to improve the desilication of graphite ore. Effects of friction media and chemicals on the charge properties of graphite and quartz were investigated by charge-to-mass ratio tests and the adsorption mechanism was analyzed. Furthermore, effects of electrode voltage and rotational speed on the desilication of graphite ore were investigated. The results showed that polyvinyl chloride was the best friction medium for graphite and quartz, and the charging effect of kerosene-modified graphite and quartz was better than that of ethanol. Kerosene modification made graphite more positively charged and quartz more negatively charged, enlarging the charge-to-mass ratio gap. Desilication efficiencies of 0.25–0.5 mm, 0.125–0.25 mm, and 0.074–0.125 mm graphite ores after kerosene modification were 42.27% (20.20% increase), 48.92% (17.18% increase), and 57.26% (19.92% increase), respectively. Our study provides guidance for the purification of graphite.

Solitary and Synergistic Effects of Different Hydrophilic and Hydrophobic Phospholipid Moieties on Rat Behaviors.

Glycerophospholipids have hydrophobic and hydrophilic moieties. Previous studies suggest that phospholipids with different moieties have different effects on rodent behavior; however, the relationship between chemical structures and behavioral effects remains unclear. To clarify the functions of phospholipid moieties, we injected male rats with phospholipids with different moieties and conducted behavioral tests. Exploratory activity was reduced by phosphatidylethanolamine (PE)(18:0/22:6) but not PE(18:0/18:0) or PE(18:0/20:4). Conversely, exploratory activity was increased by plasmanyl PE(16:0/22:6), which harbors an alkyl-ether linkage, but not by phosphatidylcholine (PC)(16:0/22:6) or plasmanyl PC(16:0/22:6). Docosahexaenoic acid (DHA)(22:6) and an alkyl-ether linkage in PE were thus postulated to be involved in exploratory activity. Anxiety-like behavior was reduced by plasmenyl PC(18:0/20:4), which harbors a vinyl-ether linkage, but not by PC(18:0/20:4) or plasmanyl PC(18:0/20:4), suggesting the anxiolytic effects of vinyl-ether linkage. The activation of social interaction was suppressed by PE(18:0/18:0), PE(18:0/22:6), PC(16:0/22:6), plasmanyl PE(16:0/22:6), and plasmanyl PC(16:0/22:6) but not by PE(18:0/20:4), plasmenyl PE(18:0/20:4), or plasmanyl PC(18:0/22:6). DHA may suppress social interaction, whereas arachidonic acid(20:4) or a combination of alkyl-ether linkage and stearic acid(18:0) may restore social deficits. Our findings indicate the characteristic effects of different phospholipid moieties on rat behavior, and may help to elucidate patterns between chemical structures and their effects.

Ce3Bi4Ni3 – A large hybridization-gap variant of Ce3Bi4Pt3

The family of cubic noncentrosymmetric 3-4-3 compounds has become a fertile ground for the discovery of novel correlated metallic and insulating phases. Here, we report the synthesis of a new heavy fermion compound, Ce3Bi4Ni3. It is an isoelectronic analog of the prototypical Kondo insulator Ce3Bi4Pt3 and of the recently discovered Weyl-Kondo semimetal Ce3Bi4Pd3. In contrast to the volume-preserving Pt-Pd substitution, structural and chemical analyses reveal a positive chemical pressure effect in Ce3Bi4Ni3 relative to its heavier counterparts. Based on the results of electrical resistivity, Hall effect, magnetic susceptibility, and specific heat measurements, we identify an energy gap of 65–70 meV, about eight times larger than that in Ce3Bi4Pt3 and about 45 times larger than that of the Kondo-insulating background hosting the Weyl nodes in Ce3Bi4Pd3. We show that this gap as well as other physical properties do not evolve monotonically with increasing atomic number, i.e., in the sequence Ce3Bi4Ni3−Ce3Bi4Pd3−Ce3Bi4Pt3, but instead with increasing partial electronic density of states of the d orbitals at the Fermi energy. This work opens the possibility to investigate the conditions under which topological states develop in this series of strongly correlated 3-4-3 materials. Published by the American Physical Society 2024

A biomimetic lubricating nanosystem for synergistic therapy of osteoarthritis

Failure of articular cartilage lubrication and inflammation are the main causes of osteoarthritis (OA), and integrated treatment realizing joint lubrication and anti-inflammation is becoming the most effective treat model. Inspired by low friction of human synovial fluid and adhesive chemical effect of mussels, our work reports a biomimetic lubricating system that realizes long-time lubrication, photothermal responsiveness and anti-inflammation property. To build the system, a dopamine-mediated strategy is developed to controllably graft hyaluronic acid on the surface of metal organic framework. The design constructs a biomimetic core–shell structure that has good dispersity and stability in water with a high drug loading ratio of 99%. Temperature of the solution rapidly increases to 55 °C under near-infrared light, and the hard-soft lubricating system well adheres to wear surfaces, and greatly reduces frictional coefficient by 75% for more than 7200 times without failure. Cell experiments show that the nanosystem enters cells by endocytosis, and releases medication in a sustained manner. The anti-inflammatory outcomes validate that the nanosystem prevents the progression of OA by down-regulating catabolic proteases and pain-related genes and up-regulating genes that are anabolic in cartilage. The study provides a bioinspired strategy to employ metal organic framework with controlled surface and structure for friction reduction and anti-inflammation, and develops a new concept of OA synergistic therapy model for practical applications.

Macroinvertebrate communities respond strongly but non-specifically to a toxicity gradient derived by effect-based methods

Chemical pollution is one of the most important threats to freshwater ecosystems. The plethora of potentially occurring chemicals and their effects in complex mixtures challenge standard monitoring methods. Effect-based methods (EBMs) are proposed as complementary tools for the assessment of chemical pollution and toxic effects. To investigate the effects of chemical pollution, the ecological relevance of EBMs and the potential of macroinvertebrates as toxicity-specific bioindicators, ecological and ecotoxicological data were linked. Baseline toxicity, mutagenicity, dioxin-like and estrogenic activity of water and sediment samples from 30 river sites in central Germany were quantified with four in vitro bioassays. The responses of macroinvertebrate communities at these sites were assessed by calculating 16 taxonomic and functional metrics and by investigating changes in the taxonomic and trait composition. Principal component analysis revealed an increase in toxicity along a joint gradient of chemicals with different modes of action. This toxicity gradient was associated with a decrease in biodiversity and ecological quality, as well as significant changes in taxonomic and functional composition. The strength of the effects suggested a strong impact of chemical pollution and underlined the suitability of EBMs in detecting ecological relevant effects. However, the metrics, taxa, and traits associated with vulnerability or tolerance to toxicity were found to also respond to other stressors in previous studies and thus may have only a low potential as toxicity-specific bioindicators. Because macroinvertebrates respond integratively to all present stressors, linking both ecological and environmental monitoring is necessary to investigate the overall effects but also isolate individual stressors. EBMs have a high potential to separate the toxicity of chemical mixtures from other stressors in a multiple stressor scenario, as well as identifying the presence of chemical groups with specific modes of action.

Maternal pre-pregnancy BMI influences the associations between bisphenol and phthalate exposures and maternal weight changes and fat accumulation

BackgroundBisphenols and phthalates are two classes of endocrine-disrupting chemicals (EDCs) thought to influence weight and adiposity. Limited research has investigated their influence on maternal weight changes, and no prior work has examined maternal fat mass. We examined the associations between exposure to these chemicals during pregnancy and multiple maternal weight and fat mass outcomes. MethodsThis study included a sample of 318 women enrolled in a Canadian prospective pregnancy cohort. Second trimester urinary concentrations of 2 bisphenols and 12 phthalate metabolites were quantified. Self-reported and measured maternal weights and measured skinfold thicknesses were used to calculate gestational weight gain, 3-months and 3- to 5-years postpartum weight retention, late pregnancy fat mass gain, total postpartum fat mass loss, and late postpartum fat mass retention. Adjusted robust regressions examined associations between chemicals and outcomes in the entire study population and sub-groups stratified by pre-pregnancy body mass index (BMI). Bayesian kernel machine regression examined chemical mixture effects. ResultsAmong women with underweight or normal pre-pregnancy BMIs, MBzP was negatively associated with weight retention at 3- to 5-years postpartum (B = −0.04, 95%CI: −0.07, −0.01). Among women with overweight or obese pre-pregnancy BMIs, MEHP and MMP were positively associated with weight retention at 3-months and 3- to 5-years postpartum, respectively (B's = 0.12 to 0.63, 95%CIs: 0.02, 1.07). DEHP metabolites and MCNP were positively associated with late pregnancy fat mass gain and late postpartum fat mass retention (B's = 0.04 to 0.18, 95%CIs: 0.001, 0.32). Further, the mixture of EDCs was positively associated with late pregnancy fat mass gain. ConclusionIn this cohort, pre-pregnancy BMI was a key determinant of the associations between second trimester exposure to bisphenols and phthalates and maternal weight changes and fat accumulation. Investigations of underlying physiological mechanisms, windows of susceptibility, and impacts on maternal and infant health are needed.

An automatic measurement method for the response of Caenorhabditis elegans to chemicals.

Caenorhabditis elegans is a widely used model animal. Chemotaxis assay is one of the experiments that study the effects of different chemicals on nematodes. It is mainly used to study the effects of different chemicals on the perception behavior of nematodes. By conducting this experiment, not only can the neurotoxicity of chemicals be reflected, but also the impact of chemicals on physiological functions regulated by the nervous system, such as nematode feeding behavior and basic motor ability. The experiment of detecting the response of nematode to chemicals is also a common method of chemical toxicity testing based on nematode models. In the analysis of worm tendency behavior, manual operations are generally used. Manually processing a large number of worms under a microscope is very time-consuming and labor-intensive. The current quantitative methods for nematode chemotaxis experiments are not only time-consuming and labor-intensive, but also biased in experimental results due to differences in judgment standards among experimenters. The automatic and efficient quantification method for nematode chemotaxis experiments is a very important technical difficulty in the field of nematode experiments. Here, we have designed an automatic quantification method for nematode chemotaxis experiments by incorporating image acquisition and processing techniques into the nematode experiment. The experimental results show that the Pearson correlation coefficient between manual and automatic counting results is 0.978. This proves the effectiveness of our method. Applying the automatic measurement method to replace manual counting by the experimenter can improve work efficiency, and reduce errors in human counting operations.

Comprehensive in vitro evaluation of Indigofera hochstetteri Baker extract: Effect of chemicals in antimicrobial, anticancer, anti-inflammatory, and anti-diabetic activities

The study aimed to analyze the pharmacological properties of medicinal plant Indigofera hochstetteri Baker extracts. Preliminary phytochemical analysis revealed a diverse range of secondary metabolites present in it. TLC analysis detected numerous phytochemicals with varying Rf values, aiding in different solvent systems. GC-MS analysis revealed the presence of 29 bioactive compounds with diverse pharmacological activities, including anti-inflammatory, antioxidant, analgesic and antimicrobial properties. Antimicrobial effect of I. hochstetteri Baker methanolic extract showed significant inhibitory effects against E. coli, E. aerogenes, S. flexneri, P. aeruginosa, S. aureus, E. faecalis, B. cereus, and fungal strain C. albicans. The methanol extract also showed significant antifungal activity by inhibiting the growth of Sclerotium rolfsii in food poisoning method. MTT assays revealed significant cytotoxic activity of methanolic extract against human leukemia HL-60 cancer cells with IC50 of 116.01 μg/mL. In apoptotic study, I. hochstetteri Baker methanolic extract showed 28.84% viable cells, 30.2% early apoptosis, 35.54% late apoptosis, and 5.86% necrosis comparatively similar with standard used. The extract showed significant anti-inflammatory effect on HRBC stabilization, and protein denaturation of BSA and egg albumin denaturation with IC50 of 193.62 μg/mL, 113.94 μg/mL respectively. In anti-diabetic assays like α-amylase, α-glucosidase, and Glucose uptake assay, I. hochstetteri extract showed good anti-diabetic effect with IC50 of 60.64 μg/mL, 169.34 μg/mL, and 205.63 μg/mL respectively. In conclusion I. hochstetteri Baker have promising bioactive metabolites with significant biological activities, it can be good substitute for the chemical drugs after successful clinical studies.

Molecular Docking and ADMET Profiling of Pimenta Dioica Bioactives: Targeting Carboxylesterase 1

ABSTRACT The study explored the chemical composition, antioxidant activity, and potential antihyperlipidemic effects of Allspice (Pimenta dioica) leaf essential oil. The oil yield from hydro-distillation was 1.61 ± 0.35% (v/w), with major compounds identified by GC-MS analysis as eugenol (72.06 ± 3.93%), β-pinene (9.29 ± 3.33%), chavicol (6.95 ± 0.6%), limonene (3.05 ± 0.71%), and 3-octenol (1.55 ± 1.07%). The oil’s antioxidant activity (426 ± 3.5 mg TE g−1) was attributed to polyphenols. It also reduced porcine pancreatic lipase activity, suggesting potential in managing dietary lipids. Molecular docking showed strong binding to CES1, with eugenol, limonene, β-pinene, and octenol outperforming the control (probucol). ADME-Tox predictions indicated favorable pharmacological profiles with controlled lipophilicity and toxicity.

Knowledge and practices related to plague persistence in plague-endemic foci, Mbulu District, Tanzania.

Plague continues to be a major public health concern in African countries. Several social practices and environmental conditions have been associated with the reoccurrence of bubonic plague, especially in places where the disease is prevalent. Therefore, it remains important to understand people knowledge, behavior and practices related to disease risks in order to identify factors that may hinder prevention and control strategies in the foci. A study survey of 100 households was conducted in Mbulu district to assess plague knowledge, factors that influence flea bite and measures used for rodent and flea control. Majority of participants (86%) were familiar with the plague disease and about (50%) mentioned swelling lymph nodes as a common symptom. Most of the participants (62%) claimed to observe human plague cases during the long rain season. The majority of participants (97%) reported to experience flea bite in their domestic settings, with most stating that they experienced more flea bites during the dry season. Houses with livestock had a greater likelihood of flea bite (OR = 2.7; 95% CI: 0.36-18.80, p = 0.267) compared to houses with no livestock. Furthermore, residents reported using both local and chemical methods to control rodents and flea inside houses. Most respondents preferred using local methods in flea control. Respondents stated that the efficacy of flea control methods being applied ranged from few days to several months. There was limited knowledge of the residual effects of the agricultural chemicals being used to control fleas among the surveyed community. Our study highlights the importance of raising awareness and adopting effective control methods for controlling fleas and lower the risk of plague transmission and other flea borne diseases in the local communities. Sensitization of the local community on the use of appropriate chemicals for flea control is urgent to avoid any potential long-term impacts of the residual effects on the health of the local communities.

Physical and Chemical Effects of Ammonia on Gas Emissions and Soot Formation in Laminar Coflow Ethylene Diffusion Flames

Physical and Chemical Effects of Ammonia on Gas Emissions and Soot Formation in Laminar Coflow Ethylene Diffusion Flames

Aging effects on asphalt adhesive properties: molecular dynamics simulation of chemical composition and structural changes

ABSTRACT Asphalt aging is a natural process that causes changes in the properties of asphalt, particularly in asphalt adhesion. Previous studies show that the effect of aging on asphalt adhesion performance is not uniform and depends on the asphalt source and aging conditions. To investigate the effects of different SARA (saturates, aromatics, resins, and asphaltenes) ratios and structural changes on the adhesive properties of asphalt after aging, this study employs molecular dynamics simulation to calculate asphalt properties such as density, viscosity, and work of adhesion. The above properties were computed for 12 categories of asphalt molecules, individual SARA components, and asphalt models characterised by diverse SARA ratios, followed by a correlation analysis. The study reveals that asphalt aging increases density, viscosity, and adhesion to silica. The increase in polar functional groups, namely ketone and sulfoxide, is responsible for the enhanced adhesion of asphalt to silica due to the resulting increase in electrostatic potential energy. Different SARA ratios lead to different asphalt properties, with the RA/SA index ((asphaltene%+resin%)/(saturate% + aromatic%)) showing a better correlation with the properties. Positive correlations were observed among density, viscosity, and work of adhesion. This study advances our understanding of chemical and structural effects on aged asphalt properties.

Decoupling mechanical and chemical effects on energetics of coherent nanoprecipitates with interfacial segregation

Interfacial energetics for coherent interfaces are typically calculated using two key concepts: interfacial energy and coherency strain energy. Although these calculations are well-established in pristine systems, their direct application to doped systems often leads to inaccuracies. This is primarily because foreign solute atoms not only modify interfacial energetics but also introduce additional mechanical and chemical effects within the bulk phases. To address this, our study employs the PSTRESS tag in VASP to simulate equivalent lattice stresses induced by solute atoms without physically incorporating them. This novel approach allows us to isolate the doping energy caused by the solute atoms’ mechanical and chemical effects, thereby enhancing our understanding of the impacts of dopants solely on interfacial energetics. Furthermore, we extend the calculations of interfacial energy and coherency strain energy to doped interfaces, providing a precise and effective evaluation method for both bulk and interfacial energetics in doped systems.

Study on the mechanical and damage properties of laminated limestone under acid mine drainage dissolution

To explore the chemical and mechanical effects of acid mine drainage on water and rock, acid mine drainage (AMD) dissolution tests, triaxial compression tests, and acoustic emission tests were performed on limestone rock samples with different bedding dip angles. Combined with scanning electron microscopy and nuclear magnetic resonance analyses, the changes in the internal pores and surface morphologies of the rock samples before and after dissolution were analyzed. The results were as follows. (1) AMD dissolution mainly occurred in the shallow surfaces and bedding planes of the limestone samples. During dissolution, the shape of the matrix crystal disappeared to form small pores, and residual substances appeared during the dissolution of the bedding plane. These small pores were prone to the creation of large honeycomb-like dissolved pores. (2) With increasing bedding plane angle, the compressive strengths and elastic moduli of the limestone samples exhibited V-shaped distributions. Additional branch cracks were derived from the limestone samples after dissolution, and dissolution reduced the mechanical strength of the limestone by decreasing the crack initiation stress and damage stress. (3) With increasing bedding dip angle, the uniaxial failure modes of the rock samples changed from matrix tensile failure and shear failure along the bedding plane to plane tensile failure. After dissolution, the limestone matrix was prone to cracking and spalling along the surface of the sample. (4) There were differences in the triaxial compression failure modes between the dissolved limestone and the undissolved limestone. When α = 0° or 90°, the limestone samples formed additional branch fissures after dissolution. When α = 45°, the formation of penetrating cracks along the bedding plane was obviously controlled by the bedding plane. (5) A chemical–mechanical damage model was established and modified by the compression coefficient K, which could effectively reflect the deformation of the dissolved rock sample during loading.

Modeling Full Life-Cycle Effects of Copper on Brook Trout (Salvelinus fontinalis) Populations.

Population models are increasingly used to predict population-level effects of chemicals. For trout, most toxicity data are available on early-life stages, but this may cause population models to miss true population-level effects. We predicted population-level effects of copper (Cu) on a brook trout (Salvelinus fontinalis) population based on individual-level effects observed in either a life-cycle study or an early-life stage study. We assessed the effect of Cu on predicted trout densities (both total and different age classes) and the importance of accounting for effects on the full life cycle compared with only early-life stage effects. Additionally, uncertainty about the death mechanism and growth effects was evaluated by comparing the effect of different implementation methods: individual tolerance (IT) versus stochastic death (SD) and continuous versus temporary growth effects. For the life-cycle study, the same population-level no-observed-effect concentration (NOECpop) was predicted as the lowest reported individual-level NOEC (NOECind; 9.5 µg/L) using IT. For SD, the NOECpop was predicted to be lower than the NOECind for young-of-the-year and 1-year-old trout (3.4 µg/L), but similar for older trout (9.5 µg/L). The implementation method for growth effects did not affect the NOECpop of the life-cycle study. Simulations based solely on the early-life stage effects within the life-cycle study predicted unbounded NOECpop values (≥32.5 µg/L), that is, >3.4 times higher than the NOECpop based on all life-cycle effects. For the early-life stage study, the NOECpop for both IT and SD were predicted to be >2.6 times higher than the lowest reported NOECind. Overall, we demonstrate that effects on trout populations can be underestimated if predictions are solely based on toxicity data with early-life stages. Environ Toxicol Chem 2024;43:1662-1676. © 2024 SETAC.