Composite System Research Articles

Performance evaluation of innovative composite wall system under extreme loads

ABSTRACT Current reports on accidents in urban areas reveal the devastation of boundary walls and the consequent risks to human lives and property damage. The present study proposes to mitigate such risks through the development and application of a robust and shock-absorbent composite wall system to replace the normal concrete wall system. The paper adopted a comprehensive Finite Element (FE) study using ABAQUS and used the three-dimensional validated model to initially evaluate the selected four different innovative wall systems (Polypropylene fibre-reinforced composite, ECC-Concrete, ECC-Rubberised concrete, and Rubberised concrete-Concrete composite walls) to evaluate their structural performances under lateral impact and blast loads. The most suitable composition of the wall system is identified after comparing the impact resistance, blast resistance, and the energy absorption capacity of all the selected wall structures. Then, an optimisation study on the best-performed composite is conducted to propose the most appropriate geometric parameters for the composite wall. ECC-Rubberised concrete composite wall shows the least deflection at the selected magnitudes of impact loads and blast loads compared to the other walls. The energy absorption capacity of the ECC-Rubberised concrete composite wall is the highest among all the walls including the normal concrete wall.

High-efficiency treatment of oily wastewater by photocatalytic in-situ Fenton oxidation under visible light

Oily wastewater poses a significant threat to environmental safety, and complex water environments have caused numerous disturbances in oil pollution treatment. Therefore, constructing composite systems is expected to improve oil pollution treatment efficiency. This study developed an efficient photocatalytic in-situ Fenton oxidation system, HTCC@ZnFe2O4/Ag3PO4 (HZFA), loaded onto polypropylene spheres (PP) for treating oily wastewater (diesel oil) in complex environments. The built-in electric field of HZFA promotes photogenerated carrier separation, enhancing photocatalytic effect. At a diesel concentration of 3.2 g/L, performance of HZFA degraded diesel in deionized water and artificial seawater (ASW) were 60.80 % and 52.62 %, respectively, much higher than a pure photocatalytic system (13.84 %). The dual system compensated for single system defects like instability and narrow application range, achieving 8 effective cycles in ASW. Experimental and computational results showed that high oxidation and reduction potentials in the dual system promoted hydrocarbon oxidative degradation and H2O2 production/activation. The amount of OH, O2−, and h+ produced in different environments is fundamental for the stabilization of catalytic degradation by HZFA. GC–MS and DFT analysis revealed potential oxidative chain-breaking processes for diesel components like alkanes, aromatics, alcohols, acids, aldehydes, and esters. This study offers a new method for green and efficient oily wastewater treatment, overcoming inherent defects of traditional Fenton, with broad application prospects.

Research on the Mechanical Properties of Composite Grouting Materials Based on Ordinary Portland–Sulphoaluminate Cement

This study aimed to enhance the mechanical properties of calcium sulfoaluminate cement grouting materials (HCSA) by investigating the effects of ordinary Portland cement (OPC) content, the ratio of quicklime to gypsum, and the dosage of sodium aluminate on the compressive strength of the OPC-CSA composite system. The results indicate that as the OPC content increases, the compressive strength of the blended cement initially increases and then decreases, reaching a maximum at a 60% OPC replacement ratio within the experimental group. The addition of an appropriate amount of OPC to the CSA composite system effectively prevents the regression of compressive strength. With an increase in quicklime content, the compressive strength of the samples at various ages first increases and then decreases, with the optimal ratio of quicklime to gypsum found to be 2:8. Furthermore, sodium aluminate, used as an activator, when increased in dosage, leads to an initial increase followed by a decrease in the compressive strength of OPC-CSA samples, with an optimal incorporation rate of 0.75%, significantly enhancing the strength of the blended cement. In the orthogonal experiments, the dosage of sodium aluminate was identified as the most influential factor affecting the compressive strength of the composite grouting materials.

Enhancement of 5-Fluorouracil Drug Delivery in a Graphene Oxide Containing Electrospun Chitosan/Polyvinylpyrrolidone Construct

Electrospun nanofibrous mats, consisting of chitosan (CS) and polyvinylpyrrolidone (PVP), were constructed with the addition of graphene oxide (GO) for enhancement of delivery of the 5-Fluorouracil (5-Fu) chemotherapy drug. Upon studying the range of GO concentrations in CS/PVP, the concentration of 0.2% w/v GO was chosen for inclusion in the drug delivery model. SEM showed bead-free, homogenous fibres within this construct. This construct also proved to be non-toxic to CaCo-2 cells over 24 and 48 h exposure. The construction of a drug delivery vehicle whereby 5-Fu was loaded with and without GO in various concentrations showed several interesting findings. The presence of CS/PVP was revealed through XPS, FTIR and Raman spectroscopies. FTIR was also imperative for the analysis of 5-Fu while Raman exclusively highlighted the presence of GO in the samples. In particular, a detailed analysis of the IR spectra recorded using two FTIR spectrometers, several options for determining the concentration of 5-Fu in composite fibre systems CS/PVP/5-Fu and GO/CS/PVP/5-Fu were demonstrated. By analysis of Raman spectra in the region of D and G bands, a linear dependence of ratios of integrated intensities of AD and AG on the intensity of host polymer band at 1425 cm−1 vs. GO content was found. Both methods, therefore, can be used for monitoring of GO content and 5-Fu release in studied complex systems. After incorporating the chemotherapy drug 5-Fu into the constructs, cell viability studies were also performed. This study demonstrated that GO/CS/PVP/5-Fu constructs have potential in chemotherapy drug delivery systems.

Ligand modulated charge transfers in Z-scheme configured Ni-MOF/g-C3N4 nanocomposites for photocatalytic remediation of dye-polluted water

The development of photocatalysts must be meticulous, especially when they are designed to degrade hazardous dyes that cause mutagenesis and carcinogenesis. In this meticulous approach, Ni-based metal–organic frameworks with different ligands, including terephthalic acid (NTP), 2-aminoterephthalic acid (NATP), and their composite with g-C3N4 (NTP/GCN, and NATP/GCN) have been synthesized using hydrothermal method. Structural analysis by XRD and ATR-IR revealed synergistic properties due to robust chemical interactions between the NATP-MOFs and GCN systems. A flower-like morphology was observed for both NTP and NATP, while their composites showed mixed-particulate structures mimicking the morphology of GCN. Optical analyses indicated visible-light driven properties with modulated recombination resistance in the system. Among the synthesized bare and composite systems, NATP/GCN exhibited the highest photocatalytic degradation efficiency for the cationic rhodamine B dye (~ 93% in 120 min), while it was relatively less efficient for the anionic Congo red dye, (~ 64% in 120 min). The insights gained from the fundamental characterizations including Mott–Schottky, scavenger, and electrochemical impedance analysis revealed that the amino-groups in NATP/GCN composite offered the band edge potentials suitable for the effective generation of energetic radical species with the improved carrier delocalization, recombination resistance, and charge transfer properties in the composite system through Z-scheme formation. Parametric investigations by varying the concentration of catalyst, dye, and pH along with recycle studies, demonstrated the excellent stability of the developed composites for sustainable photocatalytic applications.

Phase, Microstructure and Corrosion Behaviour of Al0.3FeCoNiCrx High-Entropy Alloys via Cr Addition

The microstructure evolution of Al0.3FeCoNiCrx (x = 0, 0.3, 0.5, 1, 1.5) high-entropy alloys (HEAs) were studied using X-Ray diffraction technique and scanning electron microscope equipped with energy dispersive spectrometer. The short-term and long-term corrosion behaviours of these alloys in 3.5 wt.% NaCl solution were studied by electrochemical impedance spectroscopy, potentiodynamic polarisation measurement, immersion test and corrosion morphology analysis. The results show that all the designed HEAs present single-phase FCC structure, and the increase in Cr content changes the microstructural morphology from cellular to a typical dendritic–interdendritic state. Without the influence of phase transformation, the corrosion resistance of Al0.3FeCoNiCrx HEAs gradually increases with the increase in Cr content. Our designed alloys exhibit excellent corrosion resistance compared to the existing HEAs in the AlFeCoNiCr composition system.

Preparation and characterization of modified Al/Fe2O3 nano-thermite composite system

Preparation and characterization of modified Al/Fe2O3 nano-thermite composite system

Biomass prediction of sea lamprey population based on dynamic feature matrix composite differential equation system

This article presents a mathematical model to predict sea lamprey biomass, addressing the species' impact on the Great Lakes fishery. The model, comprising a Dynamic Age Pyramid and a Multi-species Lotka-Volterra system, captures the complex life stages and behaviors of sea lampreys. It simulates their diet, habits, and growth parameters across different ages, considering their adaptive sex ratio variation. Key findings include the model's ability to dynamically update sea lamprey population characteristics annually in response to environmental changes. Simulations show that populations with dynamic sex ratios reach equilibrium faster, with an increasing female proportion over time in resource-rich environments. However, these populations exhibit less resilience to rapid environmental shifts compared to those with stable sex ratios. The study concludes that the model offers a valuable tool for understanding complex organism-environment interactions and enhances traditional ecological models by providing a dynamic, biologically meaningful population feature matrix. This innovation aids in managing invasive species like sea lampreys without harming native ecosystems.

Double Encapsulation of Resveratrol and Doxorubicin in Composite Nanogel—An Opportunity to Reduce Cardio- and Neurotoxicity of Doxorubicin

The simultaneous encapsulation of drugs into nanosized delivery systems could be beneficial for cancer therapies since it could alleviate adverse reactions as well as provide synergistic effects. However, the encapsulation of hydrophobic drugs into hydrophilic nanoparticles, such as nanogels, could be challenging. Therefore, innovative technological approaches are needed. In this research, a composite nanogel system was prepared from chitosan, albumin, and hydroxypropyl-β-cyclodextrin for co-delivery of the hydrophilic anticancer drug doxorubicin and hydrophobic antioxidant resveratrol. The nanoparticles were characterized using dynamic light scattering and found to have a hydrodynamic diameter of approx. 31 nm, narrow size distribution (PDI = 0.188), positive ƺ-potential (+51.23 mV), and pH-dependent release of the loaded drugs. FTIR and X-ray analyses proved the successful development of the composite nanogel. Moreover, the double-loaded system showed that the loading of resveratrol exerted protection against doxorubicin-induced toxicity in cardioblast H9c2 and neuroblast SH-SY5Y cells. The simultaneous loading did not influence the cytostatic effect of the antitumor agent in lymphoma L5178Y and L5178MDR cell lines.

Quantum nonlocality of density operators and their corresponding density matrices

Abstract Quantum nonlocality represents correlations between subsystems of a composite quantum system, usually including Bell nonlocality, steerability, and entanglement. According to the hypothesis of quantum mechanics, states of a quantum system $Q$ described by a $d$-dimensional Hilbert space $\H_Q$ are denoted by density operators acting on $\H_Q$. Under a basis $e$ for the Hilbert space $\H_A\otimes \H_B$, every abstract density operator $\rho$ of the system $AB$ corresponds to a density matrix ${\rho}_{e}$, which is a state of the {$d_Ad_B$-dimensional complex Hilbert space } $\C^{d_A}\otimes\C^{d_B}$. In this work, we discuss the consistency of
 quantum nonlocality of density operators $\rho$ and their corresponding density matrices ${\rho}_e$ under the chosen basis $e$. It is proved that only when a basis $e$ is a product one, a density operator $\rho$ is entangled (resp., Bell nonlocal, steerable) if and only if its density matrix ${\rho}_e$ is entangled (resp., Bell nonlocal, steerable).

Stability Analysis of Construction Factors for Partially Cable-Stayed Bridges with Multiple Towers and High Piers

Partially cable-stayed bridges have the characteristics of continuous rigid-frame bridges and cable-stayed bridges, making them a novel composite bridge system. This study focuses on the construction project of a multi-tower high-pier curved partially cable-stayed bridge to investigate the bridge’s stability during construction. The Midas/Civil software was used to establish a model for key construction stages of the bridge, considering structural linear elasticity and geometric nonlinearity. The study examines the impact of static wind loads, asymmetric construction of the main girder, closure sequence, and the load and detachment of the hanging basket on the bridge’s stability during construction. The results indicate that static wind loads have a significant impact on structural geometric nonlinearity, with a maximum reduction of 4.99%. Asymmetric construction at both ends of the main girder can cause structural instability and should be avoided. The geometric nonlinearity stability coefficient for the hanging basket load decreased by 10.83% during the maximum no-cable stage and by 7.84% during the cable stage, significantly affecting the stability during construction. A bridge closure sequence of side-span, secondary midspan, and midspan provides the most stable condition during the construction phase. The results of this study can inform the construction of similar partially cable-stayed bridges.

Atomically Precise Ternary Cluster: Polyoxometalate Cluster Sandwiched by Gold Clusters Protected by N‐Heterocyclic Carbenes

AbstractCoinage metal (Au, Ag, Cu) cluster and polyoxometalate (POM) cluster represent two types of subnanometer “artificial atoms” with significant potential in catalysis, sensing, and nanomedicine. While composite clusters combining Ag/Cu clusters with POM have achieved considerable success, the assembly of gold clusters with POM is still lagging. Herein, we first designedly synthesized two cluster structural units: an Au3O cluster stabilized by diverse N‐heterocyclic carbene (NHC) ligands and an amine‐terminated POM linker. The subsequent reaction involved amine substitution in the POM linker for the central O atom in the Au3O cluster, resulting in the first ternary composite cluster—a POM cluster sandwiched by two Au clusters protected by NHCs. Single‐crystal X‐ray diffraction and other characteristic methods characterized their atomically precise structures. Furthermore, altering the NHC ligands decreased the number of gold atoms in the sandwich structures, accompanying the different protonated degrees of amine ligand in the terminal end of the POM linker. These composite clusters showed excellent performances in catalytic H2O2 conversion through the synergistic effect between gold clusters and POM clusters. This work opens a new avenue to functional composite metal clusters and would promote their enhanced catalysis applications through intercluster synergistic interactions within composite systems.

Formation and characterization of Mn-Bi-Al ternary alloys of enhanced magnetic performance in MnBi/Al composites

Low-temperature phase manganese bismuth (LTP-MnBi) and a series of aluminum (Al) composites were synthesized using a potentially facile and scalable low-temperature liquid-phase sintering method in a vacuum at 300 °C. The incorporation of up to 10 at% Al led to a significant enhancement in coercivity (Hc), increasing from 2.32 ± 0.04 to 4.15 ± 0.07 kOe, while saturation magnetization showed a slight decrease of less than 3 %. However, beyond this concentration, a dramatic reduction in Hc was observed. The density of the freshly compacted powders, which included up to 10 at% Al, remained relatively constant at 7.47–7.58 g/cm³ but decreased with excess Al. A maximum energy product (BH)max of 1 MGOe was achieved in the fresh sample, with a 16 % enhancement in (BH)max in the MnBi composite containing 5 at% Al. Scanning electron microscopy revealed distinct MnBi and Bi-rich regions, while Al-rich areas became prominent at Al concentrations above 10 at%. Energy dispersive spectroscopy confirmed that only 3–5 at% Al could be effectively incorporated into Mn-Bi regions, with excess Al unevenly distributed on the surface. X-ray photoelectron spectroscopy indicated the formation of Al, Al₂O₃, and potential Mn-Bi-Al ternary alloys. Additionally, slab-DFT models, such as AlMn/MnBi, indicate that Al inclusion enhances the magnetization in MnBi composites, providing insights into its effects on the magnetic properties of Mn-Bi systems. These findings offer promising strategies to address the challenges posed by excess Bi in the MnBi structure, potentially optimizing the magnetic performance of similar non-magnetic or soft-magnetic composite systems.

The preparation and construction of biomimetic mineralization compatible interface of wood fiber/foamed magnesium oxychloride lightweight composites

The purpose of this study is to improve the application performance of foamed magnesium oxychloride cement (FMOC) and solve the problem of poor interfacial compatibility between the organic-inorganic interface of traditional inorganic composite materials. Inspired by the adhesion mechanism of barnacles to inorganic substrates through amyloid nanofibers and phosphoprotein, a simple green method was proposed to improve the strength and water resistance of the system. The FMOC composites (30×30×30 mm) were prepared by adding wood flour (WF) and phytic acid (PA) to the mixture of magnesium oxide and magnesium chloride. The influences of WF and PA on the compressive strength, composition, microstructure, pore structure, water resistance and flame retardant properties of FMOC were investigated. WF was used as a skeleton structure to induce cement particle aggregation, the PA molecule was used as a connecting bridge to activate the fiber skeleton to increase the active sites, and promote crystal nucleation and aggregation through hydrogen and ionic bond interactions to construct the biomimetic mineralized structure. The results show that the introduction of PA improves the compressive strength and water resistance of the FMOC/WF/PA composite system. When the PA addition amount is 0.8 %, the compressive strength of FMOC/WF/PA-0.8 % composites reached 6.64 MPa, which was 3 times compared to the FMOC composites. The softening coefficient and water absorption of the obtained FMOC/WF/PA-0.8 % composites were 0.81 and 13.84 %, respectively, which were superior to FMOC composites and presented better behavior in water resistance. Meanwhile, the modified composites have more stable pore structure and flame retardant properties, thus these green FMOC/WF/PA composites displayed potential application value in building energy conservation, aerospace and other fields.

Al-Doped ZnO/SiO2 Nano-glass Ceramic System: A New Composite System for Improvement in Thermal Stability and Mechanical Properties of Dental Resins

AbstractThis study aims to enhance dental resins' mechanical and thermal properties by reinforcing them with Al-doped ZnO/SiO2 nano-glass ceramic. The synthesis of the nano-glass ceramic involved the addition of Al-doped ZnO nano-powders to a diluted aqueous solution of liquid glass (25 mL) in ethanol (50 mL) at room temperature. The synthesized samples were characterized using TEM, EDS, FE-SEM, and XRD techniques. Various concentrations of the nano-glass ceramic (2, 5, 8, 10, and 15 wt.%) were then integrated with Bis-GMA and TEGDMA. The mechanical properties, including flexural strength (FS), compressive strength (CS), diameter tensile strength (DTS), and flexural modulus (FM), were evaluated. Thermal stability was assessed through TGA analysis, which indicated polymer degradation occurring between 300 and 450 °C. An increase in filler content correlated with enhanced thermal stability. The optimal mechanical properties were observed at a 7.5 wt.% filler content, showing significant improvements in FS (124.652 MPa), FM (9.87GPa), DTS (33.87 MPa), and CS (178.47 MPa).

Constitutive modeling of thermo-chemical decomposition and thermo-mechanical deformation, coupled with transient heat conduction, in ablative matrix composite

Several thermal protection systems employ sacrificial composite layer that undergoes thermo-chemical decomposition in high-temperature environment. This results in the pyrolysis gas formation (endothermic reaction) that gets trapped inside the voids generated in the ablative matrix phase. These trapped gases apply pore pressure on the structure, along with the mechanical loading, thus significantly influencing the structure failure. A novel thermo-chemical (TC) decomposition and thermo-mechanical (TM) deformation-based coupled multi-physics formulation, applicable to ablative composite systems, is thus presented. A novel shrinkage expression, due to ablative matrix decomposition, is derived. The TC + TM coupled formulation is converted to stress update process, and its results are validated against the available experimental data. The proposed formulation is also converted to boundary value problem employing non-linear finite element framework (NL-FEM). The Jacobian matrices, for one- and two-dimensional cases, are systematically derived, and the proposed NL-FEM formulation is successfully verified against several benchmark problems.The transient heat conduction equation is finally coupled with the proposed TC + TM formulation (one-way coupling) thus enabling the analysis of more realistic situations where the constant heating rate assumption is not valid. The coupled formulation is finally implemented for several test cases and it is demonstrated that, it has a significant influence on pore pressure and porosity evolution (through pore volumetric strain) within the ablative matrix phase.

New Thermochemical Salt Hydrate System for Energy Storage in Buildings

This paper introduces an innovative design for an “inorganic salt-expanded graphite” composite thermochemical system. The storage unit is made of a perforated, compressed, expanded graphite block impregnated with molten CaCl2∙6H2O; the humid air passes through the holes that allow the moisture to diffuse and react with the salt. The prepared block underwent 90 hydration-dehydration cycles. Although most of the performed cycles were carried out with salt overhydration and deliquescence, the treated samples have remained mechanically and thermally stable with no drop in energy density. The volumetric energy density of the composite ranged from 135.5 to 277.6 kWh/m3, depending on airflow rate and absolute humidity. To ensure composite material cycling stability, the energy density of the block was measured during hydration at similar conditions of absolute humidity, inlet temperature, and airflow rate (0.01 kgwater/kgair, 20 °C, 400 l/min). The average energy density at these conditions was sustained at 219 kWh/m3. The block integrity was monitored by visual inspection after removing it from the reactor chamber every few cycles. Both the composite material and its manufacturing process are simple and easy to scale up for future commercialization.

Silk Composite-Based Multifunctional Pellets for Controlled Release.

Chronic wounds present significant clinical challenges due to the high risk of infections and persistent inflammation. While personalized treatments in point-of-care settings are crucial, they are limited by the complex fabrication techniques of the existing products. The calcium sulfate hemihydrate (CSH)-based drug delivery platform enables rapid fabrication but lacks antioxidant and antibacterial properties, essential to promote healing. To develop a multifunctional platform, a tannic acid (TA)-silk fibroin (SF) complex is engineered and incorporated as an additive in CSH cement. This cement is then cast into pellets to create silk/bioceramic-based composite drug delivery systems, designed for point-of-care use. Compared to neat CSH pellets, the composite pellets exhibit a 7.5-fold increase in antioxidant activity and prolonged antibacterial efficacy (up to 13 d). Moreover, the subcutaneous implantation of the pellets shows no hallmarks of local or systemic toxicity in a rodent model. The pellets are optimized in composition and fabrication to ease market translation. Clinically, the pellets have the potential to be further developed into products to place on wound beds or fill into bone cavities that are designed to deliver the intended therapeutic effect. The developed multifunctional system proves to be a promising solution for personalized treatment in point-of-care settings.

Rationally designed photothermal-pyroelectric Fe0.9Ni0.1S2/ZnSnO3 Z-scheme heterojunction for promoting electrical charge polarization towards optimized photocatalytic H2 evolution and intermolecular N-N coupling reaction

Developing a photocatalytic composite system that can couple hydrogen (H2) evolution and benzylamine (BA) oxidation is a challenging task, especially while avoiding sacrificial agents and value-added chemicals. Here, a practical approach is reported to develop a photothermal-pyroelectric-Fe0.9Ni0.1S2/ZnSnO3 photocatalytic system with core–shell and Z-scheme heterostructure via hydrothermal and annealing methods. Although Fe0.9Ni0.1S2 nanoparticles (NPs) could convert most of near-infrared (NIR) light energy into heat energy to drive the pyroelectric effect of ZnSnO3, it also results in temperature fluctuations (ΔT) in the system, causing natural polarization and thermoelectric effects under the condensed water circulation. As a result, the as-designed Fe0.9Ni0.1S2/ZnSnO3-2 composites could yield up to 7.194 mmol g-1h−1 with exceptional photocatalytic H2 evolution under simulated sunlight. This result is 5.41 and 4.92-fold those of Fe0.9Ni0.1S2 and ZnSnO3, respectively, with 16.66 % apparent quantum yield (AQY) under 365 nm monochromatic light. At the same time, the composites could also oxidize BA and yield up to 6.640 mmol g-1h-1n-benzylidene benzylamine (NBBA) with a 90.2 % selectivity. Due to the synergistic effect of Z-scheme’s built-in electric field and photothermal-pyroelectric of Fe0.9Ni0.1S2/ZnSnO3, the surface charges released on them could direct the charge transfer pathways and restrain their recombination with accelerated electron transfer kinetics, thus extending the carrier lifetime. This work offers a new perspective for designing electrical charge polarized by the photothermal-pyroelectric effect, which can enhance H2 evolution and BA oxidation concurrently.

Machine learning-assisted identification of potential cancer inhibitors: Multifunctional biomineralized CaCO3-polyethyleneimine nanoparticle carriers and their application in lung cancer therapy

Cancer, as a prevalent phenomenon among malignant tumors, has a late-stage diagnosis rate approaching half, significantly limiting treatment efficacy and imposing substantial physiological and psychological burdens on patients. Therefore, developing innovative therapeutic platforms that simultaneously optimize diagnostic accuracy, enhance therapeutic efficacy, and minimize side effects is a critical scientific challenge in the field of precision cancer medicine. In this study, we employed a simple and efficient one-pot synthesis method combined with polyethyleneimine (PEI)-mediated biomineralization technology to successfully prepare calcium carbonate-polyethyleneimine (CaCO3-PEI) composite nanoparticles. These nanoparticles exhibit high pH sensitivity and can rapidly degrade under the mildly acidic conditions that mimic the tumor microenvironment, providing potential for targeted tumor therapy. Subsequently, we encapsulated compound 1, which has potential for lung cancer treatment, within the CaCO3-PEI nanoparticles, successfully constructing the CaCO3-PEI@1 composite system. Structural analysis of this composite system was conducted through characterization techniques. In vitro cell experiments demonstrated that the CaCO3-PEI@1 composite system exhibited significant anticancer effects by effectively inhibiting cancer cell proliferation through the regulation of apoptosis-related protein Bax expression. This provides new insights and experimental evidence for the development of cancer treatment strategies. Based on the experiment and molecular docking identified activity against lung cancer, the compound 1 was used as the initiator for the machine learning model, and up to 10,000 episodes were generated, after thorough examination, it was found about two-thirds of the generated episodes were entirely different from each other, which demonstrated that the machine learning model was a powerful tool for designing of potential inhibitors against lung cancer.