Molar Ratio Of Reactants Research Articles

Studies of Kinetics and Non-Isothermal Decomposition of Synthesized Novel Organic Terpolymer Resin

Abstract: The terpolymer resin 2,4-DHP-4-PAF-III was prepared by condensation of 2,4-dihydroxypropiophenone, 4- pyridylamine and formaldehyde in the presence of 2M hydrochloric acid as a catalyst in the temperature range 125 ± 2 0C for 5 hrs in 3:1:5 molar ratios of reactants. Elemental analysis, FT-IR, and 1H-NMR spectral studies have been carried out to confirm the structure of the resin. The thermal degradation behavior of terpolymer was studied using thermogravimetric analysis (TGA) in air atmosphere at a heating rate of 10 0C/min. Sharp-Wentworth and Freeman-Carroll methods were used to calculate thermal activation energy (Ea), entropy change (∆S), free energy change (∆F), apparent entropy change (S*), frequency factor (Z) and order of reaction (n). Thermal activation energy (Ea) calculated by Sharp-Wentworth (28.81 KJ/mole) method and Freeman-Carroll (29.47 KJ/mole) method are in good agreement.

Homogeneous continuous flow nitration of O-methylisouronium sulfate and its optimization by kinetic modeling.

Nitration of O-methylisouronium sulfate under mixed acid conditions gives O-methyl-N-nitroisourea, a key intermediate of neonicotinoid insecticides with high application value. The reaction is a fast and highly exothermic process with a high mass transfer resistance, making its control difficult and risky. In this paper, a homogeneous continuous flow microreactor system was developed for the nitration of O-methylisouronium sulfate under high concentrations of mixed acids, with a homemade static mixer eliminating the mass transfer resistance. In addition, the kinetic modeling of this reaction was performed based on the theory of NO2 + attack, with the activation energy and pre-exponential factor determined. Finally, based on the response surface generated by the kinetic model, the reaction was optimized with a conversion of 87.4% under a sulfuric acid mass fraction of 94%, initial reactant concentration of 0.5 mol/L, reaction temperature of 40 °C, molar ratio of reactants at 4.4:1, and a residence time of 12.36 minutes.

Heterogeneous toluene nitration with mixed acid in microreactors: Reaction regime, characteristics and kinetic models

It is critical for reactor design and process safety to determine the reaction kinetics for toluene nitration. Herein, a continuous-flow platform based on capillary microreactors was established. First, reaction regimes for toluene nitration and its consecutive side reaction (MNT (mononitrotoluene) nitration) were identified. On this basis, the influence of process parameters on conversion of toluene, selectivity of MNT and DNT (dinitrotoluene) and their isomer distribution were meticulously examined, including molar ratio of reactants, sulfuric acid strength, reaction temperature, and residence time. Subsequently, reaction kinetic models coupled with mass transfer were developed, allowing the simultaneous kinetic determination for toluene nitration and MNT nitration. It was found that the logarithm of the observed kinetic constant is proportional to the sulfuric acid strength. The kinetic parameters under 72.7 to 80.1 wt% sulfuric acid strengths were obtained. The outcomes provide a basis for process intensification and optimization of toluene nitration as well as other similar aromatics.

Natural deep eutectic solvents as green and homogeneous catalysts for the glycerolysis of stearic acid: Catalytic activity and kinetic studies

Emulsifier as the mixture of monoglycerides (MG) and diglycerides (DG) is widely used in the food industry such as bakery products, margarines, dairy products, and confectionary. This emulsifier can be produced by glycerolysis of fatty acids using acid catalyst. In this work, natural deep eutectic solvent (NADES) was chosen as a catalyst in the glycerolysis of stearic acid due to greener and sustainable catalyst with advantages such as low vapor pressure, non-toxic, biodegradable, and easy to reuse. The catalytic activity of the NADES, kinetic constants and activation energies for the reaction were investigated. The reaction was carried out at agitation speed (300 rpm), catalyst concentration (5 wt%), reaction temperatures (120 °C, 150 °C and 180 °C) and reactant mole ratios (1:2, 1:4 and 1:6). Choline chloride-sorbitol NADES has highest catalytic activity on the glycerolysis of stearic acid. The kinetic calculation results using choline chloride-sorbitol NADES as a catalyst validated that the reaction was pseudo second order with an activation energy of 64.04 kJ∙mol−1, and a collision factor of 196,696 L∙mol−1∙min−1. This kinetics data will be useful for reactor design in industrial applications.

Studies on the Selectivity Between O-Alkylation versus C-Alkylation of Phenol with Cyclohexene Using Nanocrystalline Beta Zeolite

The alkylation of phenol with cyclohexene using acid catalysts results in the generation of both O-alkylated and C-alkylated products, all of which hold significant utility across diverse industries. Cyclohexyl phenyl ether is utilized as a fragrant compound in perfumery applications. Through dehydrogenation, it transforms into diphenyl oxide (DPO), a significant chemical intermediate. In the current research nanocrystalline zeolite Beta was synthesised by vacuum-concentration coupled hydrothermal technique using tetraethyllammonium hydroxide templates and the catalytic performance was analysed for the alkylation of phenol with cyclohexene. Various parameters like reactant mole ratio, catalyst amount and temperature were assessed for better conversion of cyclohexene and desired product selectivity. The findings demonstrate that the catalyst effectively improves the conversion of cyclohexene while enhancing the selectivity of desired products. High efficiency of the catalyst is attributed due to its favourable structural characteristics, including its nano sized particles with open pore structure. The catalyst displayed up to ~96% conversion of cyclohexene ~55% selectivity towards the major product, cyclohexyl phenyl ether at optimal reaction conditions. Activation energy of the phenol alkylation with cyclohexene was calculated from the measured rate constant at various temperatures and was found to be 22.9 kJ/mol. There is negligible decline in percent conversion after reusing the catalyst for up to five runs.

Optimization of synthesis parameters for polyamide 610: Strategic tailoring for superior latent heat performance

The study systematically optimizes the synthesis of polyamide 610 with the aim of improving latent heat and melting temperature to meet the demanding requirements of high-temperature heat storage applications using Response Surface Methodology (RSM). The results clarify the critical impact of reaction times, washing solvents, and molar ratios on these vital thermal characteristics. Samples exhibiting exceptional latent heat capacities at various mole ratios were further analyzed using Thermogravimetric Analysis (TGA), Differential Scanning Calorimetry (DSC), Fourier Transform Infrared Spectroscopy (FTIR), and X-ray Diffraction (XRD). The TGA assessments were instrumental in determining the thermal degradation behaviors of the materials. At the same time, The DSC analysis was used for the determination of thermal properties of the materials, FTIR provided detailed insights into their molecular structures, and XRD elucidated the crystalline structure of the materials. The findings reveal that a specific mole ratio is essential for achieving superior thermal properties, indicative of the polymer's resilience and structural stability. It was evident that samples with a balanced molar ratio (1:1) and specific reaction time (60 min) showed the best latent heat, surpassing 80 J g-1, and melting temperatures up to 210 °C. A notable aspect of this research is the use of Sebacic Acid instead of the conventional Sebacoyl Chloride for synthesizing polyamide 610. The choice of Sebacic Acid was made due to its lower toxicity and the fact that its byproducts are easier to remove than those from sebacoyl chloride, which produces hydrochloric acid as a byproduct. The presence of HCL can lead to side reactions and negatively impact the reaction process. By using Sebacic Acid, we reduce the risk of such contaminants, thereby enhancing the thermal stability and performance of polyamide 610. This greener approach not only aligns with sustainable practices but also has significant implications for the performance of the polymer. In addition, the integration of RSM with comprehensive characterization techniques has been pivotal in elucidating the critical influence of synthesis parameters on material properties. This enhanced understanding holds the potential for significant contributions to the development of advanced materials for latent heat storage applications, combining sustainability with high performance.

Degradation of Azo Dye Orange II Using BiOI/HKUST-1 Activated Persulfate under Visible Light Irradiation

Type I semiconductor heterojunction BiOI/HKUST-1 composites were prepared through a solvothermal method, with optimisation of the molar ratio and solvothermal reaction temperature. Comprehensive characterisation was conducted to assess the physical and chemical properties of the prepared materials. These composites were then evaluated for their ability to activate persulfate (PMS) and degrade high concentrations of azo dye orange II (AO7) under visible light conditions. The influence of various parameters, including catalyst dosage, PMS dosage, and initial AO7 concentration, were investigated. The AO7 degradation followed a pseudo-second order kinetic, and under visible light irradiation for 60 min, a degradation efficiency of 94.9% was achieved using a BiOI/HKUST-1 dosage of 0.2 g/L, a PMS concentration of 0.5 mmol/L, and an AO7 concentration of 200 mg/L. The degradation process involved a synergistic action of various active species, with O2−, 1O2, and h+ playing a pivotal role. Both BiOI and HKUST-1 could be excited by visible light, leading to the generation of photogenerated electron-hole pairs (e−-h+); BiOI can efficiently scavenge the generated e−, enhancing the separation rate of e−-h+ and subsequently improving the degradation efficiency of AO7. These findings highlight the excellent photocatalytic properties of BiOI/HKUST-1, making it a promising candidate for catalysing PMS to enhance the degradation of azo dyes in environmental waters.

Controlling ZIF-67 film properties in water-based cathodic electrochemical deposition

One of the main approaches to increase the surface area of a substrate is through depositing a film of a porous materials such as Zeolite imidazole framework (ZIF). ZIF films have shown surpassing capabilities because of their zeolite-like features, including porosity, homogeneous pore size, structural tunability and remarkable thermal and chemical stability. Many methods have been proposed and tested to form such films. One of the techniques that have been documented is electrosynthesis which is considered to be the most practical, quick, and mildly conditioned.In this study, ZIF-67 films were cathodically electrodeposited on an electrically conductive Indium Tin Oxide (ITO) coated Polyethylene Terephthalate (PET) substrates. Unlike previous reports, in this study, water was used as a solvent. In addition to this, effect of crucial operating parameters such as applied potential, molar ratio of reactants and solution pH, on the formation of ZIF-67, was investigated for the first time. It was found that increasing the applied potential, increased the surface coverage and decreased the formed ZIF-67 crystal size. Changing the molar ratio between the organic ligand and the metal salt had a profound influence on the formed phase and crystal shape. It was also found that at neutral and mildly basic solution pH, ZIF-67 could not be formed. Also, statistical analyses were carried out showing low p-values (≪0.05), expressing strong relation between variables and robustness and reliability of the data collected in this study. Finally, mathematical expressions were fitted to experimental data to reveal the relation between applied potential, molar ratios of reactants, pH and conductivity of solutions, surface coverage and crystal size.This study revealed that surface coverage, crystal shape and size can be controlled by manipulating operating conditions.

Efficient Synthesis, Characterization, and DFT Calculation of 4,4’-Azo-1,2,4-triazole

ABSTRACT 4,4’-Azo-1,2,4-triazole (atrz) is a new high nitrogen energetic material with high energy density, high gas yield and wide application prospects, but the low synthesis temperature and long time are the main reasons limiting its application. To achieve efficient synthesis of atrz, the double drop synthesis method was designed to solve the problem of unstable concentration of oxidant (HClO) due to batch feeding. The reaction temperature, reaction time, and molar ratio of reactants of n(4-amino-1,2,4-triazole):n(ClO−) were studied and optimized using the single factor variable method; Characterization and analysis of atrz using theoretical calculations with elemental analysis, infrared spectroscopy, crystal morphology, and nuclear magnetic resonance; The thermal properties and stability of atrz were tested and analyzed using TG-DTA. The results showed that the reaction time of the double drop synthesis method was shortened from 5 hours to 1.5 hours under the conditions of similar yield, and the efficiency was increased by 2.3 times. The optimized process was a reaction temperature of 5°C-10°C, reaction time of 1.5 hours, n(4-amino-1,2,4-triazole):n(ClO−) of 1:2, and the yield reached 73%. The product was white, needle-like crystals, which were determined to be atrz by means of characterization and theoretical calculations. Atrz’s decomposition peak temperature is 309.0°C, and when the temperature is below 271.7°C, atrz is thermally stable. The activation energies of atrz calculated by Kissinger and Flynn-Wall-Ozawa methods were 195.0 kJ·mol−1 and 194.6 kJ·mol−1.

Reaction kinetics involved in esterification between the fatty acids in castor oil and furfuryl alcohol

Kinetics of esterification reaction between furfuryl alcohol (FA) and castor oil fatty acid (COFA) using immobilized Candida antartica lipase B in a solvent free system is investigated in present study. The well-known ping-pong bi bi mechanism with two-substrate inhibition has been confirmed to correctly describe the governing reaction pathway. Subsequently, the rate equation was used to evaluate pertinent kinetic parameters. Parametric optimization study was also carried out with respect to temperature, molar ratio of reactants and enzyme loading to maximize the equilibrium yield of COFA ester. Furthermore, functional variations of the kinetic parameters, which include Michaelis-Menten constants and inhibition coefficients, were evaluated with respect to three process parameters. Corresponding inferences are of high utility, specifically, in cases where the global optimum is beyond the scope of the existing production facility in any industrial platform.

Preparation and Characterization of Guaiacol-Furfuramine Benzoxazine and Its Modification of Bisphenol A-Aniline Oxazine Resin.

A new type of benzoxazine resin has been synthesized using a natural phenol source, guaiacol, and a biomass amines, furfuramine. The synthesis conditions were optimized; when the reaction molar ratio of guaiacol, furfuramine, and polyformaldehyde was 1:1:4, the highest synthetic yield was reached. The product was characterized via testing using transform infrared spectroscopy (FT-IR), gel permeation chromatography (GPC), mass spectrogram (MS), and nuclear magnetic resonance (1H-NMR) to confirm its molecular structure. A differential scanning calorimetry (DSC) test was conducted to analyze the thermodynamic properties of the product, and the results showed that the product decomposed and evaporated at around 180 °C, making it impossible to achieve self-curing. However, the prepared guaiacol-furfuramine benzoxazine resin (GFZ) can be blended and cured in certain proportions with bisphenol A-aniline oxazine resin (BAZ) as a GFZ/BAZ binary system (5:95, 10:90, 20:80, and 40:60). Dynamic mechanical analysis (DMA) test results showed that when the content of GFZ was 10%, the storage modulus of the copolymer resin was greatly improved. After conducting impact strength tests on the copolymer resin, it was found that the toughness of the copolymer resin had improved, and the maximum impact strength had increased by nearly three times. This indicates that the flexible long-chain structure in GFZ can effectively improve the toughness of the cured copolymer system. The reaction of active groups on benzoxazine molecules with other resins can not only improve the mechanical properties of their cured products, but also has important significance in the preparation of low-cost and environmentally friendly sustainable composite materials with excellent comprehensive performance.

A non-residue surface modification strategy for active-targeting fluorescent silica nanoparticles to cellular organelles.

Silica nanoparticles (SiNPs) with a chemically modified surface typically have a complicated chemical composition, which can significantly differ from their intended design. In this study, we systematically studied the effects of two surface modification methods on active-targeting of intracellular organelles of SiNPs: (1) the widely used step-by-step approach, which involves modifying SiNPs in two steps, i.e., the outer surface of SiNPs was firstly modified with amino groups and then these amino groups were linkedwith targeting groups, and (2) a newly developed one-step approach in which the ligand-silane complex is initially synthesized, followed by chemically immobilizing the complex on the surface of SiNPs. In the one-step approach, the molar ratio of reactants was precisely tuned so that there are no reactive groups left on the outer surface of SiNPs. Two essential organelles, mitochondria and the nucleus, were selected to compare the targeting performances of SiNPs synthesized via these two approaches. By characterizing physicochemical properties, including structural properties, the number of amino groups, surface charge, polydispersity, and cell colocalization, we demonstrated that SiNPs synthesized via the one-step approach with no residual linkage groups on their surface showed significantly improved mitochondria- and nucleus-targeting performances. This precise control of surface properties allows for optimized biological behavior and active-targeting efficiency of SiNPs. We anticipate that such simple and efficient synthetic strategies will enable the synthesis of effective SiNPs for active-targeting organelles in various biological applications.

Experimental investigation on the self-healing properties of ester-exchanged vitrimeric CFRP laminate with microchannels

Epoxy vitrimer theoretically achieves an unlimited healing cycle drawing support from dynamic molecular chains. The healing conditions required for microvascular systems are variable and flexible. Current research has often focused on a single healing system, further exploration is needed for a dual healing system that combines the advantages of both. In this study, the effects of curing agent and catalyst content on the performances of vitrimer, as well as the healing parameters on the healing efficiency were studied. And then the vitrimeric CFRP (vCFRP) laminates with microchannels were prepared, and the three-point bending tests were implemented to characterize the healing efficiency of CFRP with a single and dual healing system. The results indicated that the cured vitrimer exhibited the best comprehensive performance when the molar ratio of reactants was 1:1:0.07. The healing temperature had the greatest impact on the healing efficiency of vitrimer, followed by the catalyst content and the healing pressure. The two healing systems could improve the mechanical properties of laminates, especially the healing efficiency of CFRP with dual healing system reached 134.5 %. The healing agent in the microchannels could heal micro-damage, and the healability of the vitrimer could still be utilized after the healing agent was exhausted.

Improved high shear mixers enhance fast halogenation reactions of alcohols

In the view of green and sustainable synthesis, there is still a broad space for improvement with respect to the halogenations of the alcohol, which is facing up with the problems of high input and low yield. Herein, high shear mixers (HSM) were exploited first to enhance the bromination of tert-butyl alcohol by improving the mixing performance. Notably, the baffle plate (BP) was first proposed to facilitate the in situ separation of the product from the reaction system, promoting the reversible reaction equilibrium to shift toward the right direction. The influences of the molar ratio of reactants, temperature, feed rate, rotor speed, and height of BP were investigated on the reaction performance, which provides a facile and cost-efficient intensified technology to prepare 2-bromo-2-methylpropane. The maximum yield is achieved as 94.8% using HSM, obviously higher than that using CST (82.6%) and HST-Impeller (87.6%), and the reaction time can be shortened by 75%. Furthermore, such HSM and BP-HSM can successfully improve the yields of some fast alcohol halogenations with shorter reaction time. This ingenious exploration of BP in HSM provides valuable guidance on design new technology to intensify some fast organic chemical reactions with the products immiscible to the reactants.

Kinetic, Thermodynamic, and Parametric Studies on Batch Synthesis of 1,1‐Diethoxybutane Catalyzed by Amberlyst‐15 Wet

Abstract1,1‐Diethoxybutane is a high‐potential biofuel additive that enhances various fuel properties, which include cetane number, lubricity, biodegradability, and flash point. This work presents a kinetic and thermodynamic study on the acetalization reaction between butanal and ethanol in the presence of Amberlyst‐15 wet in a batch reactor. The experiments were conducted in the temperature range 313–333 K at atmospheric pressure with three different initial molar ratios of reactants and catalyst loadings. An optimal parameter setting to achieve maximum equilibrium conversion of butanal was derived from a parametric study with these three factors. The equilibrium constant for the reaction was determined. Standard thermodynamic properties of the reaction, such as enthalpy, entropy, and Gibbs free energy, were experimentally evaluated. The activity‐based two‐parameter Langmuir‐Hinshelwood‐Hougen‐Watson rate expression was used for reaction kinetics. The activity coefficients were calculated by the UNIFAC method. The kinetic parameters and the activation energy were evaluated from the experimental data. The experimental data and data predicted by the model were found to be in good agreement.

Effect of multi arm-PEG-NHS (polyethylene glycol n-hydroxysuccinimide) branching on cell adhesion to modified decellularized bovine and porcine pericardium.

Implanting physical barrier materials to separate wounds from their surroundings is a promising strategy for preventing postoperative adhesions. Herein, we develop a material that switches from an anti-adhesive surface to an adhesive surface, preventing adhesion in the early stage of transplantation and then promoting recellularization. In this study, 2-arm, 4-arm, and 8-arm poly(ethylene glycol) succinimidyl glutarate (2-, 4-, 8-arm PEG-NHS) were used to modify the surface of decellularized porcine and bovine pericardium. The number of free amines on the surface of each material significantly decreased following modification regardless of the reaction molar ratio of NH2 and NHS, the number of PEG molecule branches, and the animal species of the decellularized tissue. The structure and mechanical properties of the pericardium were maintained after modification with PEG molecules. The time taken for the PEG molecules to detach through hydrolysis of the ester bonds differed between the samples, which resulted in different cell repulsion periods. By adjusting the reaction molar ratio, the number of PEG molecule branches, and the animal species of the decellularized pericardium, the duration of cell repulsion can be controlled and is expected to provide an anti-adhesion material for a variety of surgical procedures.

Thermodynamic analysis of MnWO4 as an oxygen carrier in a chemical looping scheme for hydrogen production

In the last few years, hydrogen has attracted much attention because of its importance in the transition to a sustainable energy system and its use as a raw material in many industrial processes. In this context, chemical looping is proposed as an alternative to traditional methane reforming processes, where methane is partially oxidized by the lattice oxygen of a solid oxygen carrier instead of using water or pure oxygen. This work presents a thermodynamic analysis of MnWO4 as an oxygen carrier and the compositions at equilibrium were calculated by minimizing the total Gibbs free energy of the system. To evaluate its possible integration into a chemical looping scheme, this study assesses the optimal reaction temperature and reactant molar ratio to attain high hydrogen yield while avoiding carbon formation. The findings suggest that temperatures exceeding 775°C and ratios above stoichiometry are necessary. For successful regeneration, air or water can be used. In the former case a stoichiometric ratio of 1.5:1 of O2 to MnO/W is required, while for the latter, an excess of water in necessary.

A Synthetic Approach for Hepta-Branched β-Cyclodextrins Bearing Heterogeneous Carbohydrate Residues at Their Primary Side via a One-Pot Process with a Simultaneous Click Chemistry Reaction

AbstractIn this study, a synthetic approach is reported for generating hepta-branched β-cyclodextrins (CDs) bearing heterogeneous carbohydrate residues at their primary side via a one-pot process with a simultaneous click chemistry reaction. The reactions were performed by reacting two or three different species of 2-propynylated glycosides with a hepta-azide functional β-CD at various reaction molar ratios. 2-Propynylated glycosides acted as heterogeneous carbohydrate sources embedded into a hepta-azide functional β-CD. The simultaneous click chemistry reactions generated several desired β-CD derivatives with varying densities of the heterogeneous carbohydrates in a one-pot process. The article describes the effects of the combination of 2-propynylated glycosides and the reaction molar ratios in the click chemistry reactions.

Esterification of butyric acid with n‐butanol: Kinetic study using experimental data and modeling

AbstractPresent study involves the investigation of the esterification kinetics between butyric acid and n‐butanol. This reaction was conducted in a batch reactor, utilizing homogeneous methanesulfonic acid (MSA) catalyst. Response surface methodology (RSM) was conducted prior to the kinetic study using “Design Expert; version‐11.0” for finding the causal factors influencing the conversion of butyric acid. Most important factors identified with their limits against conversions (during optimization of the process using RSM) were taken up to critically analyze the effect of them on butyric acid conversion. Concentration and activity‐based model of the process were proposed assuming second order reversible reaction scheme using homogeneous MSA catalyst. During the study of non‐ideal behavior of the system, UNIFAC model was adapted for assessing the activity coefficients of species present in equilibrated liquid phase. Experimental data were used to evaluate kinetic and thermodynamic parameters such as rate constants, activation energy, enthalpy, and entropy of the system. The endothermic nature of esterification was confirmed by positive value of enthalpy obtained. The effect of various levels of causal variables like temperature (60–90°C), catalyst concentration (0.5–1.5 wt.%), and molar ratio of n‐butanol to butyric acid (1–3) on conversion kinetics of butyric acid was investigated during transient and equilibrium phase of the reaction. It has been observed that molar ratio of butanol to butyric acid has the highest influence on the conversion. The rate equation derived offered a kinetic and thermodynamic framework to the generated data. It also exhibits a notable degree of conformity of predicted data to the experimental ones and effectively characterizes the system across different reaction temperatures, reactant molar ratio, and catalyst concentration.

Xylan cinnamoylation for reinforcing poly (butylene adipate-co-terephthalate): Molecule design and interaction optimization

PBAT composites with biomass fillers have gained considerable attention as alternatives to non-biodegradable plastics. This work employed xylan derivatives as fillers for PBAT composites. Xylan was modified by introducing cinnamoyl side groups which limit the hydrogen bonding and construct π-π stacking interactions with PBAT chains. The resultant xylan cinnamates (XCi) show degree of substitution (DS) of 0.55–1.89, glass-transition temperatures (Tg) of 146.5–175.0 °C and increased hydrophobicity, which can be simply controlled by varying the molar ratio of reactants. NMR results demonstrate that the C3-OH of xylopyranosyl unit is more accessible to cinnamoylation. XCi fillers (30–50 wt%) were incorporated into PBAT through melt compounding. The filler with a DS of 0.97 exhibited the optimal reinforcing effect, showing superior tensile strength (19.4 MPa) and elongation at break (330.9 %) at a high filling content (40 wt%), which is even beyond the neat PBAT. SEM and molecular dynamics simulation suggest improved compatibility and strengthened molecular interaction between XCi and PBAT, which explains the suppressed melting/crystallization behavior, the substantial increase in Tg (−34.5 → −1.8 °C) and the superior mechanical properties of the composites. This research provides valuable insights into the preparation of high-performance composites by designing the molecular architecture of xylan and optimizing the associated interactions.