Combined Molecular Dynamics Research Articles

Distribution of disperse dyes between supercritical CO2 and polyester fibers: A combined molecular dynamics simulation and experimental study

Distribution of disperse dyes between supercritical CO2 and polyester fibers: A combined molecular dynamics simulation and experimental study

Gas-liquid interfacial reaction mechanisms of typical small α-dicarbonyls in the neutral and acidic droplets: Implications for secondary organic aerosol formation

Small α-dicarbonyls (SαDs) are well-known as the important precursors of secondary organic aerosol (SOA). Hence, it is imperative to understand the atmospheric chemistry of SαDs to contribute to SOA formation. In this work, we investigated the interfacial chemistry of typical SαDs, including methylglyoxal (MG) and biacetyl (BA) in the neutral and acidic droplets by combined molecular dynamics and quantum chemical calculations. The trans configurations of MG and BA are found to be the favorable configurations at the interfaces and are prone to stay at the gas-liquid interface of the acidic droplet. The C=O group exhibits a preferential uptake orientation towards the interface because the carbonyl-O atom has a strong interaction with interfacial H2O. The uptakes and accumulations of MG and BA at the interfaces are promoted by the acidic condition. Subsequent interfacial hydrations of MG and BA in the acidic droplet are beneficial to yield diols, which can engage in oligomerization in the droplet interior to contribute SOA formation. Our results provide the theoretical insight into the interfacial chemistry of SαDs and their role in SOA formation.

The performance prediction and mechanism study of doped DLC films by the combination of molecular dynamics and first-principles calculations

Doped DLC film is expected to be a vital surface protection material in aerospace and other important fields. However, the long experiment cycle for screening efficient dopants, premature failure caused by high residual stress, and insufficient understanding of the microscopic mechanism, seriously limit its further improvement. In this work, the performance prediction and mechanism study of doped DLC films were proposed by combining molecular dynamics (MD) and first-principles calculations, and the commonly used Si and MoS2 were selected as the typical elemental and compound dopants for investigations, respectively. MD was used to evaluate the influence of both the type of dopant and its amount on the structure and properties, including the content of sp2-C and sp3-C, hardness, elastic modulus, and friction coefficient of DLC films. First-principles calculations were performed to study the modification mechanism of Si and MoS2 dopants from a viewpoint beyond the experimental scale. This study was verified by experimental investigation and proven to make a fast prediction and screening for the doping craft of DLC films.

Understanding Stacking Fault Tetrahedron Formation in FCC Stainless Steel: A Fusion of Transmission Electron Microscopy, Molecular Dynamics, and Machine Learning

The stacking fault tetrahedron (SFT) formation displays a pronounced size effect, progressing from vacancy equilateral triangular plate to perfect SFT, and eventually to truncated SFT, as demonstrated in numerous irradiated face-centered cubic metals. However, the presence of distinct SFT structures in F321 stainless steel has not been reported. This study explored the SFT formation mechanism in irradiated F321 stainless steel using transmission electron microscopy (TEM), molecular dynamics (MD) simulations, and machine learning. SFTs, Frank loops, and Lomer-Cottrell locks were found to be widely generated in the irradiated F321 steel. The critical size for truncated and perfect SFTs was determined using MD simulations; the results were consistent with the theoretical predictions. Additionally, the twin boundaries observed through TEM, which were attributed to the elevated tensile stress near the boundaries, facilitated the formation of perfect SFTs. Moreover, interstitial Frank loops also facilitated the formation of perfect SFTs. This study also explored the influence of variations in Ni and Cr concentrations on the critical size n1 for the transition from vacancy plates to perfect SFTs and n2 for the transition from perfect SFTs to truncated SFTs, using a combination of MD and machine learning methods. As the Ni concentration increased and the Cr concentration decreased, n1 and n2 increased; conversely, the critical sizes decreased when the Ni concentration decreased and the Cr concentration increased. These insights reveal the systematic mechanism of SFT formation under varied conditions, offering new perspectives for understanding the nano-defects in F321 stainless steel.

The role of irradiation-enhanced interstitial diffusion in over-pressurizing fission gas bubbles in UO2

Fission gas bubbles in UO2 nuclear fuel have been observed to exhibit pressures in excess of the equilibrium bubble pressure; however, the cause of bubble over-pressurization has not yet been demonstrated. The mechanical interaction between a bubble and the surrounding matrix or grain boundary depends on the internal pressure of the bubble and local stress state, such that over-pressurized bubbles are thought to be responsible for fragmentation and pulverization, when exposed to a temperature ramp. Here, we investigate the role of U interstitials, produced through irradiation, in over-pressurizing bubbles by using a combined molecular dynamics (MD) and cluster dynamics approach. Firstly, the energies for the capture of interstitials and vacancies by bubbles have been determined from MD as a function of the ratio of gas atoms to vacancies that make up the bubble. Secondly, these reaction energies have been implemented in the cluster dynamics code Centipede to predict bubble over-pressurization as a function of temperature for typical fission rates. It was found that there is a transition from low pressure bubbles (at high temperatures) to high pressure bubbles (at lower temperatures). The cause of this behavior was shown to be the creation of irradiation-induced interstitials that are highly mobile relative to vacancies at low temperature; whereas, vacancies are sufficiently mobile at high temperatures to limit bubble pressures. This result supports the hypothesis that over-pressurized bubbles form during steady-state operation and that this behavior is highly sensitive to the local pellet temperature.

Nanoindentation-induced serrated flow behavior and deformation mechanism in metallic glass: A combined experiments and molecular dynamics simulation

In this study, the deformation behaviors of bulk metallic glass (BMG) during the nanoindentation are presented via the experiments and molecular dynamics (MD). The relationship between shear transformation zone (STZ) formation and serrated flow dynamics are developed to explain the deformation characterization evolution of BMG. It is found that as the peak load increases, the hardness and elastic modulus significantly decrease. Creep behavior at room temperature was also revealed by analyzing the creep displacement curve and the stress index under different peak loads.The accumulation of free volume during the deformation process promotes more uniform creep deformation. Furthermore, the serrated flow behaviors were analyzed innovatively using the shear stress drops further statistically. At lower loads, the occurrence of serrated retention is due to energy exceeding the potential barrier required for flow unit activation, ultimately released in the form of kinetic energy. At higher loads, the transition from intermittent curve to smooth curve exhibits a typical self-organized critical (SOC) state dynamic characteristics, and ISE phenomenon is also observed. The results also suggested that the shear deformation of the spherical indenter is more pronounced, with the shear band forming at a 45° angle to the direction of the downward pressure. And based on the Cooperative shear model (CSM) theory, the STZ size was estimated and verify that the increment of STZ makes it easier to generate stronger plastic strain to dissipate STZ, ultimately leading to complete plastic deformation. Combining five fold symmetry and gradient atoms, the majority of atoms with five fold symmetry (LFFS>0.5) have stronger resistance to plastic deformation when the load rate is low.

Evaluating Cryo-TEM Reconstruction Accuracy of Self-Assembled Polymer Nanostructures.

Cryogenic transmission electron microscopy (cryo-TEM) combined with single particle analysis (SPA) is an emerging imaging approach for soft materials. However, the accuracy of SPA-reconstructed nanostructures, particularly those formed by synthetic polymers, remains uncertain due to potential packing heterogeneity of the nanostructures. In this study, the combination of molecular dynamics (MD) simulations and image simulations is utilized to validate the accuracy of cryo-TEM 3D reconstructions of self-assembled polypeptoid fibril nanostructures. Using CryoSPARC software, image simulations, 2D classifications, ab initio reconstructions, and homogenous refinements are performed. By comparing the results with atomic models, the recovery of molecular details is assessed, heterogeneous structures are identified, and the influence of extraction location on the reconstructions is evaluated. These findings confirm the fidelity of single particle analysis in accurately resolving complex structural characteristics and heterogeneous structures, exhibiting its potential as a valuable tool for detailed structural analysis of synthetic polymers and soft materials.

Impact of Atomic Defects on Water Contact Angle of 2D Molybdenum Disulfide Surfaces.

Interfacial dynamics within nanofluidic systems are crucial for applications like water desalination and osmotic energy harvesting. Understanding these dynamics can inform the rational optimization of two-dimensional (2D) materials and devices for such applications. This study explores the wetting behavior of realistic 2D MoS2 surfaces incorporating vacancies and atomic steps, known as atomic defects. We employ a combined density functional theory (DFT) and molecular dynamics (MD) computational approach to elucidate the influence of atomic defects on the MoS2-water interface. DFT calculations are utilized to determine the charge distribution within MoS2. Subsequently, free energy calculations are obtained through MD simulations of the MoS2-water interface. Our findings underscore the importance of incorporating atomic defects into MoS2 surfaces for accurate water contact angle (WCA) predictions in nanofluidic simulations, particularly when using Abal et al. force field parameters. However, the force field developed by Liu et al. yielded more accurate results for pristine MoS2 surfaces. While these parameters provide reliable outcomes for pristine MoS2 surfaces, their application to surfaces with defects may lead to underestimation of WCA. This highlights the critical need for realistic surface representations in nanofluidic modeling to accurately capture the complex interactions between water and MoS2 materials.

Multiscale study on the solid-liquid synergistic lubrication mechanism of graphite and liquid lubricant in polymer composites

Solid-liquid synergistic lubrication, in combination with the advantages of solid and liquid lubrication, has gained the great popularity in recent years. However, the mechanism of solid-liquid synergetic lubrication is still unclear. In this paper, graphite and poly α-olefin base oil (PAO) were used as self-lubricating additives to evaluate their synergistic effect. The results show that the composites possess good mechanical and excellent tribological properties with a nanoindentation modulus of 3.8 GPa, a coefficient of friction of 0.0998, as well as a wear rate of 1.3 × 10−14 m3/N·m. Both transfer film and lubricating oil film exist on the friction interface, and the lubricating oil film protects the counter ball from excessive oxidation. At the same time, with combination of molecular dynamics (MD) simulation and first-principles calculations, the synergistic lubrication mechanism of graphite and PAO was manifested. PAO destroyed the interlayer structure of graphite, making it easier to form a transfer film on the counter ball surface. The weak chemical bond between graphite and PAO facilitates more PAO molecules to gather at the interface while forming the transfer film, which benefits the formation of lubricating oil film. The synergistic effect of graphite and PAO molecules is critical in promoting the further reduction of COF.

The phase field method coupled with molecular dynamics parameter for simulating phase separation behavior of SBS modified asphalt

Polymer-modified asphalt is a thermodynamically unstable system, in which the polymer and asphalt are prone to phase separation. Due to the inadequacy of characterization methods for phase separation, this field has not been thoroughly understood or explored. This paper introduces an innovative methodology by employing a simulation approach that couples phase-field theory with molecular dynamics parameters. Using SBS polymer-modified asphalt as an example, validate the method's applicability and establish a more precise parameter library for the phase separation field model of SBS-modified asphalt. The phase separation process of SBS-modified asphalt was simulated. In combination with fluorescence microscopy experiments, the evolution of the micro and meso-phase states of the modified asphalt over time was established and tracked. Results indicate that higher light component content and lower heavy component content in asphalt improve its compatibility. Migration coefficients and interaction parameters for the phase field model were determined, and a more accurate correction factor for the entropy contribution of SBS-modified asphalt was estimated. The phase-field model shows that higher light component content and lower heavy component content result in slower and smaller phase separation, leading to better compatibility. The combined phase field and molecular dynamics simulations accurately reproduce experimental findings from fluorescence microscopy, providing theoretical references for studying phase separation in polymers.

Adsorption of cytochrome c on different self-assembled monolayers: The role of surface chemistry and charge density.

In this work, the adsorption behavior of cytochrome c (Cyt-c) on five different self-assembled monolayers (SAMs) (i.e., CH3-SAM, OH-SAM, NH2-SAM, COOH-SAM, and OSO3--SAM) was studied by combined parallel tempering Monte Carlo and molecular dynamics simulations. The results show that Cyt-c binds to the CH3-SAM through a hydrophobic patch (especially Ile81) and undergoes a slight reorientation, while the adsorption on the OH-SAM is relatively weak. Cyt-c cannot stably bind to the lower surface charge density (SCD, 7% protonation) NH2-SAM even under a relatively high ionic strength condition, while a higher SCD of 25% protonation promotes Cyt-c adsorption on the NH2-SAM. The preferred adsorption orientations of Cyt-c on the negatively-charged surfaces are very similar, regardless of the surface chemistry and the SCD. As the SCD increases, more counterions are attracted to the charged surfaces, forming distinct counterion layers. The secondary structure of Cyt-c is well kept when adsorbed on these SAMs except the OSO3--SAM surface. The deactivation of redox properties for Cyt-c adsorbed on the highly negatively-charged surface is due to the confinement of heme reorientation and the farther position of the central iron to the surfaces, as well as the relatively larger conformation change of Cyt-c adsorbed on the OSO3--SAM surface. This work may provide insightful guidance for the design of Cyt-c-based bioelectronic devices and controlled enzyme immobilization.

Adsorption mechanism of cefradine on three microplastics: A combined molecular dynamics simulation and density functional theory calculation study

Microplastics and antibiotics are receiving increasing attention as two emerging pollutants in the aquatic ecosystem. The absorption of antibiotics by microplastics can potentially intensify their impact on marine organisms and human health. However, the detailed mechanisms underlying this interaction remain to be elucidated. Through molecular dynamics (MD) simulations and density functional theory (DFT) calculations, this study investigated the adsorption of cefradine (CED) onto three typical microplastics (MPs)-polyethylene (PE), polypropylene (PP), and polyamide (PA). The results of the molecular dynamics simulations showed that the interaction energy between CED and microplastics followed the order of PA-CED > PP-CED > PE-CED, indicating that PA microplastics had the highest adsorption capacity for CED antibiotics. The total energy contribution of the microplastics-cefradine (MPs-CED) systems suggested that the van der Waals and electrostatic interactions were the two primary mechanisms for the adsorption of CED by these three microplastics. In DFT calculations, the adsorption of CED on PA was found to be significantly influenced by both electrostatic and van der Waals effects, while the main driving force in the adsorption of PE and PP is van der Waals effect. In addition, IGMH analysis and AIM topological analysis confirmed that the adsorption of CED on PA relied heavily on the synergistic effect of hydrogen bonding and the van der Waals effect. The findings of this study validate the results obtained from molecular dynamics simulations, laying a foundation for a comprehensive exploration of the interaction mechanisms between microplastics and organic pollutants by integrating MD simulations and DFT calculations.

Mechanical properties of AlCoCrCuFeNi high-entropy alloys using molecular dynamics and machine learning

High-entropy alloys (HEAs) stand out from multi-component alloys due to their attractive microstructures and mechanical properties. In this investigation, molecular dynamics (MD) simulation and machine learning (ML) were used to ascertain the deformation mechanism of AlCoCrCuFeNi HEAs under the influence of temperature, strain rate, and grain sizes. First, the MD simulation shows that the yield stress decreases significantly as the strain and temperature increase. In other cases, changes in strain rate and grain size have less effect on mechanical properties than changes in strain and temperature. The alloys exhibited superplastic behavior under all test conditions. The deformity mechanism discloses that strain and temperature are the main sources of beginning strain, and the shear bands move along the uniaxial tensile axis inside the workpiece. Furthermore, the fast phase shift of inclusion under mild strain indicates the relative instability of the inclusion phase of hexagonal close-packed (HCP). Ultimately, the dislocation evolution mechanism shows that the dislocations are transported to free surfaces under increased strain when they nucleate around the grain boundary. Surprisingly, the ML prediction results also confirm the same characteristics as those confirmed from the MD simulation. Hence, the combination of MD and ML reinforces the confidence in the findings of mechanical characteristics of HEA. Consequently, this combination fills the gaps between MD and ML, which can significantly save time, human power, and cost to conduct real experiments for testing HEA deformation in practice.

Cooling radiative forcing effect enhancement of atmospheric amines and mineral particles caused by heterogeneous uptake and oxidation

Abstract. The warming radiative forcing effect (RFE) derived from atmospheric amines attracts a lot of attention because of their contribution to brown carbon. Herein, the enhanced influence of amines (methyl-, dimethyl-, and trimethylamine) on cooling RFE of mineral particles is first confirmed at visible wavelengths. Present results state heterogeneous uptake and oxidation reactions of atmospheric amines are feasible on mineral particles under clean and polluted conditions, which are proven by related thermodynamics and kinetics data obtained using combined classical molecular dynamics and density function theory methods. Based on mineral particles, simple forcing efficiency (SFE) results explain that amine uptake induces at least 11.8 %–29.5 % enhancement on cooling RFE of amine–mineral particles at visible wavelengths. After amine heterogeneous oxidation, oxidized amine–mineral particle cooling RFEs are furthermore enhanced due to increased oxygen contents. Moreover, oxidized amine–mineral particles under clean conditions show 27.1 %–47.1 % SFE increments at 400–600 nm, which is at least 11.3 % higher than that of itself under polluted conditions, due to high-oxygen-content product formation through amine autoxidation. Our results suggest cooling RFE derived from atmospheric amines can be equally important to their warming RFE on the atmosphere. It is necessary to update the heterogeneous oxidation mechanism and kinetics data of amines in atmospheric models in order to accurately evaluate the whole RFE caused by amines on the atmosphere.

A solution for 4-propylguaiacol hydrodeoxygenation without ring saturation

We investigate solvent effects in the hydrodeoxygenation of 4-propylguaiacol (4PG, 166 amu), a key lignin-derived monomer, over Ru/C catalyst by combined operando synchrotron photoelectron photoion coincidence (PEPICO) spectroscopy and molecular dynamics simulations. With and without isooctane co-feeding, ring-hydrogenated 2-methoxy-4-propylcyclohexanol (172 amu) is the first product, due to the favorable flat adsorption configuration of 4PG on the catalyst surface. In contrast, tetrahydrofuran (THF)—a polar aprotic solvent that is representative of those used for lignin solubilization and upgrading—strongly coordinates to the catalyst surface at the oxygen atom. This induces a local steric hindrance, blocking the flat adsorption of 4PG more effectively, as it needs more Ru sites than the tilted adsorption configuration revealed by molecular dynamics simulations. Therefore, THF suppresses benzene ring hydrogenation, favoring a demethoxylation route that yields 4-propylphenol (136 amu), followed by dehydroxylation to propylbenzene (120 amu). Solvent selection may provide new avenues for controlling catalytic selectivity.

Unraveling the mechanism of small molecule induced activation of Staphylococcus aureus signal peptidase IB

Staphylococcus aureus signal peptidase IB (SpsB) is an essential enzyme for protein secretion. While inhibition of its activity by small molecules is a well-precedented mechanism to kill bacteria, the mode of activation is however less understood. We here investigate the activation mechanism of a recently introduced activator, the antibiotic compound PK150, and demonstrate by combined experimental and Molecular Dynamics (MD) simulation studies a unique principle of enzyme stimulation. Mass spectrometric studies with an affinity-based probe of PK150 unravel the binding site of PK150 in SpsB which is used as a starting point for MD simulations. Our model shows the localization of the molecule in an allosteric pocket next to the active site which shields the catalytic dyad from excess water that destabilizes the catalytic geometry. This mechanism is validated by the placement of mutations aligning the binding pocket of PK150. While the mutants retain turnover of the SpsB substrate, no stimulation of activity is observed upon PK150 addition. Overall, our study elucidates a previously little investigated mechanism of enzyme activation and serves as a starting point for the development of future enzyme activators.

Robust superhydrophobic self-cleaning coating prepared by silane modified multi-walled carbon nanotubes: A combined experimental and molecular dynamics study

As a functional material, superhydrophobic coating has been widely studied in the field of self-cleaning. However, obtaining superhydrophobic coatings with robustness through simple preparation processes remains a challenge. In this paper, a robust superhydrophobic coating is prepared based on multi-walled carbon nanotubes modified by octyltrimethoxysilane, and its performance and hydrophobic mechanism are studied by experiments and molecular dynamics simulation. The superhydrophobic coating is prepared by one-step spraying method. The coating is characterized and analyzed by scanning electron microscopy and Fourier transform infrared spectroscopy, and the properties of the coating are tested by experiments. Molecular dynamics simulation is used in the study to construct a molecular model system, and the molecular modification mechanism and coating wettability are simulated under the COMPASSII force field. The results show that octyltrimethoxysilane successfully modified carbon nanotubes, and the hydroxyl groups at the head of the molecular chain are bound to the surface of the carbon nanotubes in the form of hydrogen bonds, while the tail of the molecular chain is far away from the surface. After modification, the surface of carbon nanotubes changed from hydrophilic to hydrophobic. The prepared superhydrophobic coating not only has excellent self-cleaning properties, but also exhibits corrosion resistance to acid and alkali solutions. The coating still has superhydrophobic when the wear length is in the range of 400 cm. It can be seen that a robust superhydrophobic self-cleaning coating is successfully prepared by a simple one-step spraying method. The modification mechanism and the hydrophobic mechanism of the coating were obtained by the combination of experiment and molecular dynamics simulation, which provided theoretical support for the superhydrophobic of the coating at the micro level.

Ammonia monooxygenase-mediated cometabolic biotransformation of volatile 4-chlorophenol in nitrifying counter-diffused biofilms: A combined molecular dynamics simulation, DFT calculation and experimental study

Ammonia monooxygenase (AMO)-mediated cometabolism of organic pollutants has been widely observed in biological nitrogen removal process. However, its molecular mechanism remains unclear, hindering its practical application. Furthermore, conventional nitrification systems encounter significant challenges such as air pollution and the loss of ammonia-oxidizing bacteria, when dealing with wastewater containing volatile organic pollutants. This study developed a nitrifying membrane-aerated biofilm reactor (MABR) to enhance the biodegradation of volatile 4-chlorophenol (4-CP). Results showed that 4-CP was primarily removed via Nitrosomonas nitrosa-mediated cometabolism in the presence of NH4+-N, supported by the increased nicotinamide adenine dinucleotide (NADH) and adenosine triphosphate (ATP) content, AMO activity and the related genes abundance. Hydroquinone, detected for the first time and produced via oxidative dechlorination, as well as 4-chlorocatechol was primary transformation products of 4-CP. Nitrosomonas nitrosa AMO structural model was constructed for the first time using homology modeling. Molecular dynamics simulation suggested that the ortho-carbon in the benzene ring of 4-CP was more prone to metabolismcompared to the ipso-carbon. Density functional theory calculation revealed that 4-CP was metabolized by AMO via H-abstraction-OH-rebound reaction, with a significantly higher rebound barrier at the ipso-carbon (16.37 kcal·mol-1) as compared to the ortho-carbon (6.7 kcal·mol-1). This study fills the knowledge gap on the molecular mechanism of AMO-mediated cometabolism of organic pollutants, providing practical and theoretical foundations for improving volatile organic pollutants removal through nitrifying MABR.

Size-Dependent Fullerenes for Enhanced Interaction of l-Leucine: A Combined DFT and MD Simulations Approach.

Fullerene-based biosensors have received great attention due to their unique electronic properties that allow them to transduce electrical signals by accepting electrons from amino acids. Babies with MSUD (maple syrup urine disease) are unable to break down amino acids such as l-leucine, and excess levels of the l-leucine are harmful. Therefore, sensing of l-leucine is foremost required. We aim to investigate the interaction tendencies of size-variable fullerenes (CX; X = 24, 36, 50, and 70) toward l-leucine (LEU) using density functional theory (DFT-D3) and classical molecular dynamics (MD) simulation. The C24 fullerene shows the highest affinity of the LEU biomolecule in the gas phase. Smaller fullerenes (C24 and C36) show stronger interactions with leucine due to their higher curvature in water environments. Moreover, recovery times in the ranges of 1010 and 104 s make it a viable candidate for the isolation application of LEU from the biological system. Further, the interaction between LEU and fullerenes is in line with the natural bond order (NBO) analysis, Mulliken charge analysis, quantum theory atom in molecule (QTAIM) analysis, and reduced density gradient (RDG) analysis. At 310 K, employing the explicit water model in classical MD simulations, fullerenes C24 and C36 demonstrate notably elevated binding free energies (-24.946 kJ/mol) in relation to LEU, showcasing their potential as sensors for l-leucine. Here, we demonstrate that the smaller fullerene exhibits a higher potential for l-leucine sensors than the larger fullerene.

Stabilization of delphinidin-3-O-rutinoside by mixed β-conglycinin and hydrolysates of glycinin upon heating

The selectively hydrolyzed soy protein composed of β-conglycinin (7S) and glycinin hydrolysates (GH) showed a superior protective effect on the delphinidin-3-O-rutinoside (D3R) during the steaming of colored wheat dough. To clarify the potential mechanism, 7S and GH were isolated and combined in varied ratios to mimic the RG proteins, and the interactions between proteins and D3R were studied by combined multispectral and molecular dynamics simulation study. The results suggested that 7S showed a higher stabilization effect of D3R than GH upon heating. In contrast, the optimum effect was noticed when incorporated with the mixed proteins with equal level of 7S and GH. D3R induced conformational changes of 7S and GH upon heating, and D3R formed complexes with proteins via hydrophobic interactions, and it was a static quenching process. The optimal binding affinity to D3R was observed with equal level of GH and 7S, contributing to enhanced thermal stability. Compared with GH, 7S could bind more amino acids and form a more stable complex with D3R. The results of this study could provide a theoretical basis for the preservation of D3R upon thermal processing and promote the application of mixed soy proteins in the functional food industry.