Zeolites are inorganic microporous crystalline materials with regulated channel structures， which are widely used in industrial adsorption separation and catalytic processes. This work selected 14 topologies that can be synthesized in the form of pure silica， aluminosilicate， and aluminophosphate from over 260 known zeolite topologies， and explored the structure-directing effects of different organic structure-directing agents（OSDAs） for zeolite frameworks with different compositions via high-throughput computational methods. Results show that the OSDAs significantly affects the elemental composition of zeolites， with certain OSDAs tending to direct the formation of pure silica or aluminosilicate structures， while others preferentially direct towards pure aluminophosphate structures. These findings not only deepen the understanding of the synthetic mechanism of zeolites， but also provide a theoretical basis for the design and synthesis of zeolites with specific elemental compositions.

Surface-enhanced Raman spectroscopy（SERS） has become a powerful analytical technique due to its high sensitivity， strong specificity， and non-destructive in situ detection. However， there are still great challenges for rapid detection with SERS in mixed systems. Herein， a large-area Au@SiO₂ monolayer film with highly homogeneous was prepared by the liquid-liquid interface self-assembly method， and was transferred to the plate as SERS substrate. By combining the SERS with thin layer chromatography（TLC） techniques， a novel TLC-SERS hyphenated technology was constructed to overcome the difficulty of detection in mixed systems and allowed to realize the rapid separation and high-sensitivity detection. Studies on the stability and uniformity of the built-in Au@SiO₂ SERS substrates were performed. It demonstrated that the problems of secondary diffusion of separation spots and interference of silica gel background in the previous TLC-SERS hyphenated technology were dissolved successfully. The new TLC-SERS hyphenated technology was explored to monitor the Suzuki coupling reaction process of phenylboronic acid and 3-bromopyridine. The overlap of different species on the hyphenated plate and the by-product were recognized according. Furthermore， it was successfully used to separate and identify the selective 1，2-dialkylation reaction products without standard samples. The result revealed that SERS played the important role in characterizing the structure of the spots separated by TLC and distinguishing the corresponding information for overlapping spots. The present hyphenated technology based on the novel combined substrate can be developed as a promising tool for solving the problems of separation on mixtures and fast monitoring the organic chemical reactions.

Carbon dots（CDs） emitting blue and yellow fluorescence were synthesized via a hydrothermal method using citric acid， polyethyleneimine， and o-phenylenediamine as carbon sources. Two types of CDs were self-assembled into dual-emission probes（B/Y-CDs）， which were utilized to construct visualized fluorescence sensors for detecting Ag⁺ and Cu²⁺ in aqueous solutions. The B/Y-CDs were characterized using high-resolution transmission electron microscopy， zeta potential analysis， X-ray diffraction spectroscopy and infrared spectroscopy. Results indicated that the excitation wavelength of B/Y-CDs is 350 nm， with emission wavelengths at 465 nm and 555 nm. Upon the introduction of Ag⁺ into the system， the intensity of yellow fluorescence decreased significantly， while the blue fluorescence exhibited only a slight decrease. When Cu²⁺ was introduced， the intensity of yellow fluorescence increased significantly， while the blue fluorescence intensity decreased markedly. The effects of pH， time， and temperature on sensor performance were further examined. Under optimal experimental conditions， the linear range of B/Y-CDs for detecting Ag⁺ was 0.05—250 μmol/L， the detection limit was 19.70 nmol/L； the linear range of B/Y-CDs for detecting Cu²⁺ was 0.02—200 μmol/L， the detection limit is 8.87 nmol/L. The constructed sensor demonstrated good selectivity and can be utilized for the detection of Ag⁺ and Cu²⁺ in aquatic environments， achieving sample recovery rates of 93.7%—105.7% and 95.3%—106.6%， respectively. Furthermore， the research integrated the sensor with a color recognition application on smartphones， enabling the recording of color changes and facilitating rapid and sensitive visual quantitative detection of Ag⁺ and Cu²⁺ in an aqueous solution.

A novel fluoride-sensitive carboxyl protecting group， 2-phenyl-2-triethylsilylethanol（PTESE）， as a hydrophobic tag was designed and synthesized. By integrating it with continuous flow chemistry， an efficient and green synthesis of peptide drugs was achieved in a microreactor system. The proposed approach employed ethyl acetate， a green solvent， to replace the environmentally unfriendly solvent N，N-dimethylformamide， thereby avoiding its potential reproductive toxicity. Cbz-protected amino acids were used for coupling reactions， and rapid and clean deprotection via hydrogenation was accomplished through a continuous flow palladium-carbon packed column， effectively circumventing the dependence on piperidine， a controlled substance required in Fmoc deprotection. Using this approach， high-purity thymopentin（crude purity>98%） was synthesized rapidly and efficiently. Compared to traditional solid-phase synthesis methods， this strategy reduced the Process Mass Intensity（PMI）. Additionally， the orthogonal protecting group PTESE can be removed with fluoride reagents， offering a new approach to synthesizing fully protected peptides， with significant potential in green， sustainable peptide synthesis.

Thirteen novel 4-phenoxyquinoline derivatives bearing semicarbazone moiety were successfully designed and synthesized based on the structural characteristics of 4-phenoxyquinoline small molecule type II c-Met kinase inhibitors. The in vitro inhibitory activities of all the target compounds against c-Met kinase were evaluated using mobility shift assay. The in vitro antiproliferative activities of the target compounds against A549， PC-3， AGS and MKN45 cells were evaluated using MTT-based assay. Most of the target compounds showed excellent inhibitory activities against c-Met kinase and all the tested cancer cell lines. Among them， compounds 6f（c-Met： IC₅₀=14.50 nmol/L） and 6k（c-Met： IC₅₀=15.68 nmol/L） exhibited excellent inhibition activity of against c-Met kinase. The IC₅₀ values of 6f for A549， PC-3， AGS and MKN-45 cells were 0.93， 7.81， 12.88， and 2.58 μmol/L， respectively. The IC₅₀ values of 6k for A549， PC-3， AGS and MKN45 cells were 0.67， 6.60， 3.04， and 0.88 μmol/L， respectively. Further studies on the anti-tumor mechanism indicated that compound 6k induced MKN45 and A549 cells apoptosis， and inhibited the migration ability of MKN45 and A549 cells.

Metal-organic frameworks（MOFs）， renowned for their adjustable acidity and surface architecture， have garnered significant attention in the realm of heterogeneous catalysis. The present study introduces the design and synthesis of the cobalt-incorporated， shuttle-shaped bimetallic MOF that facilitates the air epoxidation of mixed bi-olefins under water bath heating conditions， effectively overcoming the challenges of bi-olefins reactions under water bath heating. The synthesized material was comprehensively characterized through X-ray diffraction（XRD）， scanning electron microscopy（SEM）， and X-ray photoelectron spectroscopy（XPS）. The cobalt-containing MOFs exhibited the unique capability to catalyze the air epoxidation of bi-olefins in the absence of reducing agents or initiators， achieving a marked enhancement in efficiency when compared to the epoxidation of mono-olefin. N，N-dimethyl formamide（DMF） as the solvent and in a simple water bath with magnetic stirring at 90 ℃ for 5 h， the material demonstrated excellent conversion of 97.0% and 98.8%， respectively， for the mixture of cyclooctene and styrene； concurrently， their epoxide selectivities were found to be 98.4% and 92.7%， respectively. Furthermore， the catalyst has not been deactivated after being recycled for many times， which indicated the good cycle stability of the catalyst.

The self-assembly of amphiphilic molecules is a crucial approach for the development of novel materials. Previous studies have primarily focused on room and above room temperatures， while limited attention has been given to self-assembly at sub-zero temperatures. In this study， the solubility， freezing point， assembly behavior， and rheological properties of the non-ionic surfactant N，N-diethanololeamide in glycerol/water mixed solvent were investigated. The effects of solvent composition， N，N-diethanololeamide concentration， and temperature on assembly behavior and rheological properties were examined. It is observed that N，N-diethanololeamide can form lamellar micelles and lamellar liquid crystals in the glycerol/water mixed solvent， thereby imparting favorable rheological properties to the system. A higher proportion of glycerol in the mixed solvent inhibits the formation of lamellar liquid crystals. Moreover， increasing the concentration of N，N-diethanololeamide promotes the generation of lamellar liquid crystals. By dissolving 6.0%（mass ratio） N，N-diethanololeamide in a glycerol/water（50/50， volume ratio） mixed solvent， it is possible to lower the freezing point of the system to ‒33.4 ℃. Interestingly， decreasing temperature enhances the self-assembly capability and improves rheological properties， and within this system as lower temperatures facilitate easier formation of lamellar liquid crystals.

To address the limitations of traditional non-polarizable force fields in describing three-body and higher-order many-body interactions， and to accurately simulate protein structure and function in liquid water environments， we present a novel method for the efficient and accurate calculation of many-body polarization strengths in peptide- water systems. The N—H and C=O polar bonds in peptide molecules and the O—H bonds in water were treated as bond dipoles. The polarization effect of the environment on the chemical bond causes an induced bond dipole， and interactions of bond dipoles were employed to describe the many-body polarization interaction. The required parameters were determined by fitting the three-body interaction energy curves of the model molecules with different interaction distance. The method and parameters were applied to calculate the three-body polarization strength in peptide-water systems and the results were compared with those of high-precision MP2 method and the AMOEBABIO18 polarizable force field method. It is showed that the results of our method have a high linear correlation with those of MP2 method（correlation coefficient=0.9965， RMSE=7.29 kJ/mol） in the calculation of three-body interaction strengths in six peptide-water clusters（with a total of 92290 three-body interactions）， which is superior to AMOEBABIO18 polarizable force field method（correlation coefficient=0.9950， RMSE=10.74 kJ/mol with the MP2 method）. Moreover， the computational efficiency is significantly improved， with calculation time reduced by approximately 50% compared to AMOEBABIO18 polarizable force field method in simulations involving clusters with over 20000 three-body interactions. This efficient method offers a new approach for large-scale simulations of many-body interactions in protein-water systems， demonstrating significant potential for applications in related fields.

The oxygen reduction reaction（ORR） and oxygen evolution reaction（OER） properties for B， N co-doped fullerene C₇₀［C₆₈B（n）N（m）， n， m=1—5， representing the C atom sites substituted by B and N， respectively］ were investigated utilizing density functional theory. It is found that C₆₈B（n）N（m） are thermodynamically stable， and their ΔG_*OH has a good linear relationship with ΔG_*OOH and ΔG_*O. Wherein， the ORR overpotential for C₆₈B（4）N（2） and C₆₈B（5）N（2） catalysts are both 0.45 V， which is equivalent to that of commercial Pt catalyst. The OER overpotential of C₆₈B（4）N（1） is the lowest， 0.38 V， which is better than that of the traditional RuO₂ catalyst（0.42 V）. C₆₈B（1）N（3） also shows the OER activity equivalent to that of RuO₂. The overpotential of ORR and OER can be significantly reduced and the catalytic performance of C₇₀ can be improved by accurately adjusting the sites of B and N co-doping. According to the activity trend plots， the best ORR and OER activities for C₆₈B（n）N（m） appear at ΔG_*O-ΔG_*OH=0.92 eV and ΔG_*O-ΔG_*OH=1.42 eV， respectively. This work provides some clues for the design and discovery of novel non-metallic carbon-based electrocatalysts.

The synergy of two widely developed modulation techniques， defect engineering and heterostructure construction， was integrated to substantially improve photocatalytic performance and a series of N-defective g-C₃N₅/CdS/Ti₃C₂ photocatalysts were successfully constructed. Through the rational combination of vacancy engineering and multi-component charge transfer mode， the photocatalytic performance of the designed optimal g-C₃N _x /CdS/Ti₃C₂ photocatalyst reached equilibrium at 60.21% within 10 min of visible light irradiation in a flow reactor， which was 2.7 and 2.4 times that of pure g-C₃N _x and CdS， respectively. Furthmore， the NO₂ production rate of g-C₃N _x /CdS/Ti₃C₂ is several times lower than other catalysts. Additionally， the charge carrier transfer pathway was deduced by analyzing the active species via electron paramagnetic resonance（EPR） and trapping experiment. The in-situ diffuse reflectance Fourier transform infrared spectroscopy（in-situ DRIFTS） experiment further revealed the mechanism of photocatalytic removal of NO in the g-C₃N _x /CdS/Ti₃C₂ system. This research provides a new standpoint for the reasonable design of vacancy engineering and heterogeneous structures for effective NO removal.

In this study， bulk graphite phase carbon nitride g-C₃N₄（BCN） was prepared by using melamine as the precursor， BCN was hydrothermally treated with different concentrations of H₃PO₄， to prepare protonated modified g-C₃N₄（PBCN _x ）， and then PBCN _x was purified by DMSO solvent to obtain the corresponding PBCN_x-D sample. The structural morphology of the sample was characterized by X-ray diffraction（XRD）， Fourier transform infrared spectroscopy（FTIR）， transmission electron microscope（TEM）， and X-ray photoelectron spectroscopy（XPS）. The results prove that PBCN _x -D not only retains the original structure of g-C₃N₄， but also has a thin layer structure， larger surface area and more amino defects， and these properties enhance its photocatalytic activity. The analysis of transient photocurrent（TPC）， electrochemical impedance（EIS）， photoluminescence spectrum（PL） and UV-visible diffuse reflection spectrum（UV-Vis DRS） show that the electron-hole recombination of PBCN _x -D is significantly reduced. It is worth noting that BCN forms poorly photoresponsive melem molecules during the protonation process. After purification with DMSO solvent， the photoelectrochemical properties of PBCN _x -D are further improved. In the experiment of photocatalytic production of H₂O₂， PBCN₁₀-D shows the best photocatalytic activity， with a H₂O₂ yield of 0.502 mmol/L after 5 h of light irradiation， which is 7.17 times than that of the initial BCN.

In the recycling treatment of NaCl and NH₄Cl type pesticide waste salts， the crystalline separation of the salts is often regulated by the surfactant sodium dodecyl sulfate（SDS） micelles and ethanol， so the study of the micellization behaviour of SDS in the waste salt system is crucial to achieve the precise regulation of this process. Among them， the critical micelle concentration（CMC） of SDS in waste salt system is an important parameter for its micellization behaviour. The critical micellar concentration values of SDS in four systems， NaCl-H₂O， NH₄Cl-H₂O， NaCl-C₂H₅OH-H₂O and NH₄Cl-C₂H₅OH-H₂O， were determined using the surface tension method in the temperature range of 293.15—323.15 K. The effects of temperature， salt solution concentration and ethanol content on the micellar behavior of SDS were studied. The results showed that the CMC values of SDS in both salt solutions increased with the increase of temperature without adding ethanol， while the CMC values of SDS decreased with the increase of salt concentration at the same temperature. After the addition of ethanol， the CMC values of SDS in NH₄Cl solution increased significantly， while it showed a tendency to decrease first and then increase in NaCl solution. Three standard thermodynamic parameters for the micellar behavior of SDS were calculated by mass action model： standard molar Gibbs free energy changes（\mathrm{\Delta }{G}_{\mathrm{m}}^{\sout{\mathrm{0}}}）， standard molar enthalpy change（\mathrm{\Delta }{H}_{\mathrm{m}}^{\sout{\mathrm{0}}}） and standard molar entropy change（\mathrm{\Delta }{S}_{\mathrm{m}}^{\sout{\mathrm{0}}}）. From the calculation results， it is clear that the micellar behaviors of SDS are all spontaneous and exothermic. In the NaCl-C₂H₅OH-H₂O system， the addition of ethanol first promotes and then inhibits the formation of SDS micelles. While in the NH₄Cl-C₂H₅OH-H₂O system， the addition of ethanol always inhibits the formation of SDS micelles.

Combining machine learning and quantum chemistry methods to construct predictive models can facilitate the design and screening of polyimide material structures. In this study， Molecular ACCess System（MACCS） fingerprints and nine density functional theory（DFT） quantum chemical descriptors were obtained from polyimide repeating units to construct three types of predictive models： MACCS， DFT and their integrated models. Twelve machine learning models were developed using four algorithms——random forest（RF）， support vector regression （SVR）， extreme gradient boosting（XGB） and gradient boosting regression（GBR）——to predict the glass transition temperature of polyimides and extract key feature information. The results showed that the optimal predictive model for the glass transition temperature is the integrated XGBoost model， with coefficient of determination（R²） values of 0.956 and 0.811 for the training and test sets， respectively. The root mean square error（RMSE） and mean absolute error（MAE） for the test set are 25.41 and 20.20， respectively. Furthermore， the integrated MACCS fingerprint and DFT models performed better than the individual models. The established integrated model framework provides new insights for the structural design of polyimide materials and other polymer materials.

Mixed matrix membranes（MMMs） are extensively utilized to enhance adsorption and separation performance by integrating the advantageous properties of polymers with organic and inorganic fillers. Conjugated microporous polymers（CMPs）， characterized by their hierarchical porous structure and abundant heteroatom adsorption sites， demonstrate efficient and stable gas adsorption and separation capabilities in complex environments. Herein， we constructed a CMPs membrane supported by a carbon nanotubes（CNTs） network， utilizing three-dimensional network structured CNTs as a flexible substrate and CMPs with hierarchical porous structures and abundant heteroatom adsorption sites as the adsorptive active layer， aiming to address the challenge of self-membrane formation in porous polymers during the preparation process. The fabricated CMP-CNTs membrane retains the three-dimensional reticulated structure of CNTs and the hierarchical porous structure of CMPs， ensuring efficient adsorption and separation of particulate matter（PM） and carbon dioxide/nitrogen（CO₂/N₂） while significantly reducing permeation resistance. In acidic and alkaline environments， the interception efficiency of CMP-CNTs for PM_3.0 exceeds 99.9%. The pore property characterization indicate that CMP-CNTs have dimensional characteristics similar to the molecular dynamic diameter of gases and a polar-induced environment caused by nitrogen and oxygen heteroatoms， giving them excellent CO₂/N₂ separation capacity. The selectivity of CMP-CNTs for the CO₂/N₂ mixture reaches an impressive value of 119 at 273 K and 1.0 bar（1 bar = 0.1 MPa）. This study proposes an MMM formed by coaxially covalently grafting CMPs onto the surface of CNTs to create a core-shell structure， thus demonstrating a processing approach that leverages the complementary advantages of porous polymers and flexible substrates， showcasing design flexibility and process universality.

Recombinant human erythropoietin（rhEPO） was expressed in pernyi pupae using DNA recombination technology and gel purified. The purified components were separated by SDS-PAGE（sodium dodecyl sulfate polyacrylamide gel electrophoresis）， and the rhEPO gel strips were cut and its glycosylation modification was detected by electrospray ionization tandem mass spectrometry（ESI-MS/MS）. The mass spectrometry results showed that the glycosylation modification sites of rhEPO expressed in pernyi silkworm pupae were consistent with EPO expressed in humans， with three N-glycosylation sites and one O-glycosy-lation site. Although the specific sugar chains at the glycosylation sites cannot be determined based on ESI-MS/MS， its results combined with lectin experiments can help determine the specific sugar chains at the glycosylation modification sites. According to the results， the overall sugar chain lacks sialic acid modification. The results of cell experiments showed that rhEPO expressed by pernyi pupae had certain biological activity， with a specific activity of 1190 U/μg. Therefore， pernyi pupae can express rhEPO without sialic acid modification with certain biological activity， and low sialylated EPO can play an important role in the treatment of central nervous system diseases after nasal administration. The results provide a basis for further studying the glycosylation and biological activity of exogenous proteins after expression in the pernyi pupae-Anthraea pernyi nucleopolyhedrorirus（ApNPV） host vector expression system.

Ti₃C₂-MXene/CuS composite was synthesized by chemical etching and solvothermal method， and then Ti₃C₂-MXene/CuS/PVDF（polyvinylidene fluoride） composite photothermal film was obtained by vacuum filtration. Finally， its interfacial water evaporation performance was studied. X-ray diffraction and scanning electron microscopy characterization showed that CuS nanoparticles successfully coated Ti₃C₂-MXene and filled its lamellar gap. The results of interfacial water evaporation revealed that the best performance was obtained at the reaction temperature of 180 ℃ and the reaction time of 9 h. The interfacial evaporation rate and evaporation efficiency were 1.92 kg·m^‒2·h^‒1 and 110.4%， respectively under light intensity of 1 kW/m². In addition， desalination effect and cycling stability in seawater desalination of the composite photothermal film is good. The results of UV-Vis diffuse reflectance spectroscopy（DRS） and photothermal conversion performance showed that the combination of Ti₃C₂-MXene and CuS improved the light absorption capacity and photothermal conversion efficiency. By exerting the synergistic effect between them， the photothermal conversion and interfacial evaporation properties of the materials were significantly improved. This work can provide reference for the development of low cost and high performance photothermal conversion materials.