Molecular Dynamics Simulation Method Research Articles

Effects of liquefied gas temperature and negative pressure on the microstructural characteristics of oxide Mg2SiO4 using molecular dynamics simulation method

Our study focused on examining the behavior of oxide Mg2SiO4 under various liquefied gas temperatures, including 4.22 K (Helium), 77 K (Nitrogen), 83.88 K (Argon), 90 K (Oxygen), 194.3 K (Carbon), and 300 K (room temperature), while maintaining a pressure of 0 GPa. Additionally, we explored the effects of pressures ranging from 0 to −6 GPa at a temperature of 77 K using first principles molecular dynamics simulations. Our findings indicate significant variations in the system’s size, energy, and the lengths of Si-Si, Si-O, O-O, Si-Mg, Mg-O, and Mg-Mg bonds with decreasing temperature at 0 GPa and decreasing pressure at a temperature of 77 K. Moreover, substantial variations were observed in the average coordination number of bonds, the quantity of SiOx, MgOy structural units (where x = 4, 5 and y = 3, 4, 5, 6, 7), and bond angles of Si-O-Si, and Mg-O-Mg under negative pressure while remaining relatively constant across liquefied gas temperatures. Furthermore, we successfully established a linear relationship between temperature, pressure, and the total energy of the system. These insights into the behavior of oxide Mg2SiO4 serve as valuable groundwork for future experimental investigations, particularly in leveraging the material’s potential applications in advanced technological fields.

Determination of CO2 diffusion coefficient in sodium carbonate solutions and implications for decarbonization kinetics

Sodium carbonate solution is a promising carbon capture absorber due to its low cost, rich content, environmental friendliness, and low heat requirement for regeneration, but its large-scale application is limited by its low diffusion coefficient and thus unsatisfied chemical absorption kinetics. Most importantly, the diffusion coefficient parameters of CO2 absorption into sodium carbonate solutions at different concentrations and temperatures are lacked in the existing literature, which leads to a certain bias in the understanding of its absorption kinetics. Based on this, in this paper, a molecular dynamics simulation method was used to calculate the diffusion behavior of CO2 in sodium carbonate solution at different parameters and compared with the existing fitting equations in the literature. The data calculated from literature presented a severe overestimation of diffusion coefficient in low temperature solvent, underestimation of diffusion coefficient in high temperature solvent. The maximum deviation between our simulated data and calculated data of fitted formula in literature exceeded 30%. Based on this, a new fitting formula was proposed in this paper using the temperature adjusted method. The results showed that the maximum error between simulated data and fitted new formula is 24.82%, AARD, SD, RMSD are only 9.21%, 11.13%, and 11.15% respectively. The maximum absolute error was 11.73%, AARD, SD, RMSD are only 4.55%, 5.53%, and 5.53% for CO2 mass transfer kinetics calculation, which significantly contributes to the accuracy of carbon capture process calculations.

Atomic behavior of nickel-based single crystal superalloy during heat treatment process based on molecular dynamics

The heat treatment process plays a pivotal role in enhancing the characteristics of nickel-based single crystal (NBSC) superalloys. Nevertheless, there exists a paucity of comprehensive investigations concerning the microstructural evolution of NBSC superalloys during heat treatment. This study employs a molecular dynamics simulation method to control the temperature of the NBSC superalloy precisely, aiming to unveil intricate details regarding microstructural evolution, temperature distribution patterns, mechanical properties, and other pertinent aspects during the cooling phase. Additionally, a comparative analysis of internal defect evolution under varying cooling rates is undertaken. The findings highlight the consistently heightened activity of atoms in the γ phase compared to those in the γ′ phase. Notably, the stability disparity between these phases gradually diminishes as the temperature decreases during the cooling process. At elevated temperatures, the prevalence of amorphous phases and dislocations in the γ phase channel diminishes concomitantly with the temperature reduction. Strain distribution in the alloy primarily concentrates in the γ phase channel and the central cross position of the γ′ phase. The temperature reduction correlates with a decline in the alloy model’s strain. In the initial phase of strain reduction, stress fluctuation trends in the X, Y, and Z directions exhibit an initial increase followed by a gradual decrease. Furthermore, the atomic number of HCP defects and dislocation density exhibit distinct patterns of change contingent upon the cooling rates employed.

Analysis of the adsorption and fixation process of ammonium nitrogen in arable soil by biochar based on molecular dynamics simulation

The ammonia nitrogen in arable land soil is susceptible to environmental and anthropogenic influences, leading to nutrient loss. This study utilized indoor soil column leaching experiments, combined with adsorption mathematical models, traditional characterization methods, and molecular dynamics simulation methods, to analyze the effects of biochar on changes in ammonium ions in different soil layers and leachate of arable land soil. The study found that applying biochar at a ratio of 10 % to arable land soil could effectively increase the ammonium ion content in the 0–10 cm soil layer by 1.57–2.36 times and reduce loss by 44.83–72.27 %. The adsorption and fixation process of biochar is controlled by electrostatic attraction and ion exchange processes. Interactions between molecules, electrostatic forces, and system internal energy also have certain effects on the process. Near the structure of C6H12O6, there are low-energy adsorption sites for ammonium ions, which can provide the energy required for electrostatic attraction. Structures such as C5H10O5, C-S-H, C-SO3, and C4H7NO4 respectively play roles in physical adsorption or chemical adsorption through displacement reactions, electron exchange, and other forms. The adsorption free energy is −394,590.84 kcal/mol, indicating stable adsorption and a process that tends to interact with the biochar surface. This study addresses issues such as the easy loss of ammonia nitrogen in arable land soil and the unclear adsorption mechanism of biochar on ammonium ions, providing a theoretical basis for the field of environmental science.

Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials

Molecular dynamics (MD) simulations play an important role in understanding and engineering heat transport properties of complex materials. An essential requirement for reliably predicting heat transport properties is the use of accurate and efficient interatomic potentials. Recently, machine-learned potentials (MLPs) have shown great promise in providing the required accuracy for a broad range of materials. In this mini-review and tutorial, we delve into the fundamentals of heat transport, explore pertinent MD simulation methods, and survey the applications of MLPs in MD simulations of heat transport. Furthermore, we provide a step-by-step tutorial on developing MLPs for highly efficient and predictive heat transport simulations, utilizing the neuroevolution potentials as implemented in the GPUMD package. Our aim with this mini-review and tutorial is to empower researchers with valuable insights into cutting-edge methodologies that can significantly enhance the accuracy and efficiency of MD simulations for heat transport studies.

Molecular dynamics simulations suggest the potential toxicity of fluorinated graphene to HP35 protein via unfolding the α-helix structure

Fluorinated graphene, a two-dimensional nanomaterial composed of three atomic layers, a central carbon layer sandwiched between two layers of fluorine atoms, has attracted considerable attention across various fields, particularly for its potential use in biomedical applications. Nonetheless, scant effort has been devoted to assessing the potential toxicological implications of this nanomaterial. In this study, we scrutinize the potential impact of fluorinated graphene on a protein model, HP35 by utilizing extensive molecular dynamics (MD) simulation methods. Our MD results elucidate that upon adsorption to the nanomaterial, HP35 undergoes a denaturation process initiated by the unraveling of the second helix of the protein and the loss of the proteins hydrophobic core. In detail, substantial alterations in various structural features of HP35 ensue, including alterations in hydrogen bonding, Q value, and RMSD. Subsequent analyses underscore that hydrophobic and van der Waals interactions (predominant), alongside electrostatic energy (subordinate), exert influence over the adsorption of HP35 on the fluorinated graphene surface. Mechanistic scrutiny attests that the unrestrained lateral mobility of HP35 on the fluorinated graphene nanomaterial primarily causes the exposure of HP35's hydrophobic core, resulting in the eventual structural denaturation of HP35. A trend in the features of 2D nanostructures is proposed that may facilitate the denaturation process. Our findings not only substantiate the potential toxicity of fluorinated graphene but also unveil the underlying molecular mechanism, which thereby holds significance for the prospective utilization of such nanomaterials in the field of biomedicine.

Microscopic Understanding of Interfacial Performance and Antifoaming Mechanism of REP Type Block Polyether Nonionic Surfactants.

In many practical applications involving surfactants, achieving defoaming without affecting interfacial activity is a challenge. In this study, the antifoaming performance of REP-type block polymer nonionic surfactant C12EOmPOn was determined, and molecular dynamics simulation method was employed to investigate the molecular behaviors of surfactants at a gas/water interface, the detailed arrangement information of the different structural segments of the surfactant molecules and the inter-/intra-interactions between all the structural motifs in the interfacial layer were analyzed systematically, by which the antifoaming mechanisms of the surfactants were revealed. The results show that the EO and PO groups of REP-type polyether molecules are located in the aqueous phase near the interface, and the hydrophobic tails distribute separately, lying almost flat on the gas/water interface. The interaction between the same groups of EOs and POs is significantly stronger than with water. REP block polyethers with high polymerization degrees of EO and PO are more inclined to overlap into dense layers, resulting in the formation of aggregates resembling "oil lenses" spreading on the gas/water interface, which exerts a stronger antifoaming effect. This study provides a smart approach to obtaining efficient antifoaming performance at room temperature without adding other antifoam ingredients.

Multiscale modeling of CO2 capture in dicationic ionic liquids: Evaluating the influence of hydroxyl groups using DFT-IR, COSMO-RS, and MD simulation methods.

This work employs a combination of density functional theory-infrared (IR), conductor-like screening model for real solvents (COSMO-RS), and molecular dynamic (MD) methods to investigate the impact of hydroxyl functional groups on CO2 capture within dicationic ionic liquids (DILs). The COSMO-RS reveals that hydroxyl groups in DILs reduce the macroscopic solubility of CO2 but improve the selectivity of CO2 over CO, H2, and CH4 gases. Quantum methods in the gas phase and MD simulations in the liquid phase were conducted to delve deeper into the underlying mechanisms. The IR spectrum analysis confirms red shifts in CO2's asymmetric stretching mode and blue shifts in the CR-HR bond of the dication, indicating CO2-DIL interactions and the weakening of the anion-cation interactions caused by the presence of CO2. The results show that the positioning of anions around hydroxyl groups and HR atoms in rings inhibits the proximity of CO2 molecules, causing the hydrogen atoms within methylene groups to accumulate CO2. van der Waals forces were found to dominate the interaction between ions and CO2. The addition of hydroxyl groups strengthens the electrostatic interactions and hydrogen bonds between dications and anions. The stronger interaction energy between ions in [C5(mim)2-(C2)2(OH)2][NTf2]2 limits the displacement of CO2 molecules within this DIL compared to [C5(mim)2-(C4)2][NTf2]2. Compared to [C5(mim)2-(C4)2][NTf2]2, [C5(mim)2-(C2)2(OH)2][NTf2]2 exhibits stronger ion-ion interactions, higher density, and reduced free volume, resulting in a reduction in CO2 capture. These results provide significant insights into the intermolecular interactions and vibrational properties of CO2 in DIL complexes, emphasizing their significance in developing efficient and sustainable strategies for CO2 capture.

Combustion performance of aluminum modified boron nanoparticles coated with silane coupling agent

Boron (B) powder, with its high mass and volumetric heat values, makes it highly promising in the field of energetic materials. However, the oxide layer on the B surface is the most significant barrier to realizing its full potential as a fuel. How to eliminate or disrupt the oxide layer is currently an urgent problem that needs to be addressed. This study proposes an approach to enhance the combustion of nano-B powder by coating aluminum (Al) onto its surface using a silane coupling agent. The combustion characteristics of Al-modified B powder with different Al contents were investigated through experimental and molecular dynamic simulation methods, and the bidirectional diffusion mechanism on the interfacial layer of modified B particles was revealed. A small amount of Al powder can largely lower the initial oxidation temperature of B powder, increase the maximum flame temperature, and enhance the heat release. However, an excessive amount of Al powder leads to a deterioration in the combustion of B powder but can alter the combustion behavior and suppress the aggregation of B powder during the combustion. Additionally, combination reaction and redox reaction occurring during the combustion of B@Al samples not only reduce the burning time of B powder but also accelerate the flame expansion speed and improve the combustion efficiency. These results lay the foundation for the application of B@Al in the field of energetic materials.

Design of novel PLK4 inhibitors as TRIM37-amplified breast cancer drugs using 3D-QSAR, molecular docking, and molecular dynamics simulation methods

ABSTRACT A mitosis-associated protein kinase, serine/threonine protein kinase polo-like kinase 4 (PLK4) is thought to be a promising target for the therapy of tripartite motif-containing 37 (TRIM37)-amplified breast cancer. The study's dataset for 3D-QSAR modelling included 37 derivatives of pyrazolo[3,4-d] pyrimidines, and the outcomes showed strong statistical significance (COMFA: q 2 = 0.744, r 2 = 0.997, r pred 2 = 0.702; CoMSIA: q 2 = 0.652, r 2 = 0.991, r pred 2 = 0.722). Findings from an analysis of isopotential maps using the COMFA and COMSIA models, ten novel small molecule inhibitors with potentially high activities were designed. To investigate the processes of interactions among the inhibitor molecules along with the receptor proteins, molecular docking and simulations of molecular dynamics were utilised. According to the results, the amino acids Cys92, Glu96, Asn94, and Asn103 may form hydrogen bonds with the ligands, which could enhance the small molecules’ inhibitory effect. Furthermore, MMPBSA calculations revealed that the newly created compounds have a higher binding affinity to the receptor proteins. Ultimately, these compounds also demonstrated good AMDET properties in pharmacokinetic parameter tests, indicating their promise as innovative medications for the management of breast cancer. These results offer the theoretical direction required to support the creation of effective PLK4 inhibitors.

Effect of densification process on mechanical enhancement of graphene laminates

Graphene nanosheets have attracted great attention in the field of nanotechnology applications due to their extraordinary mechanical properties. While the structural defects such as gaps will occur during the preparation of graphene laminates, which will greatly damage the performance of the macroscopic material. Hence, a simple and promising mechanical compression method is used to improve the mechanical properties of graphene laminates. However, the roles of the densification process in the mechanical enhancement mechanism of graphene laminates are not clear. In our work, the mechanical enhancement of the compressed graphene (PG) laminates was investigated by the coarse-grained molecular dynamics simulation method. The tensile strength of PG model could be increased by increasing the graphene nanosheet size and the degree of compression in the system. And the model has the stronger van der Waals effect between graphene sheets due to the larger graphene size as well as the higher overlap ratio. Furthermore, two kinds of PG laminates were prepared by densification method, and the tensile strength was consistent with the upward trend of the PG model. This work provides an in-depth understanding on the mechanical enhancement of the densification process and lays a foundation for the future practical application of graphene laminates.

From sedimentation to consolidation of kaolinite: A molecular dynamic study

The consolidation of clay is the main measure for reclamation project, which is related to the compressibility, permeability, and coupling effect of clay-water. However, the mechanism of consolidation of clay remains unclear. This study focuses on the microscopic consolidation property of kaolinite using Molecular Dynamics (MD) simulation method. The nano-scale consolidation model was established to reproduce the sedimentation to consolidation. According to the different distribution of water film in pores, the consolidation process could be divided into different stages: (1) in the process of sedimentation and primary consolidation, the drainage occurred continuously except the strongly bound water; (2) just a part of the strongly bound water could be drained during the secondary consolidation. The minimum consolidation stress which can cause significant consolidation was found to be 0.1 GPa in a narrow throat of about 1 nm at nano-scale. The evolution of interparticle spacing between kaolinite particles during the consolidation process was analyzed to reflect the role of interparticle water on the pore water pressure and effective stress. Besides, models with different wettability show that the drainage of water on hydrophilic basal surface was difficult, while water molecules on hydrophobic basal surface are more easily expelled and have directional flow paths.

Molecular Dynamics Simulation of Bauschinger Effect in Cu Nanowire with Different Crystallographic Orientation

In this study, the Bauschringer Effect (BE) resulting from tension-compression deformation applied to nanowires obtained by placing Cu atoms in , and highly symmetric crystallographic directions was investigated using the Molecular Dynamics (MD) simulation method. The forces between atoms were determined from the gradient of the Embedded Atom Method (EAM) potential function, which includes many-body interactions. It was determined that there is an asymmetry between the stress-strain curves obtained as a result of the tension and compression deformation process applied to the model system. From this asymmetry, it was determined that the yield stress obtained in the drawing process for nanowire with crystallographic orientation was greater than the yield strain obtained as a result of the compression process. In contrast, the opposite was found for nanowires with crystallographic orientation and . In addition, after the yield strain value is exceeded as a result of the drawing process applied to the model nanowire system, compression deformation process was applied at different pre-strain values. The existence of the Bauschinger Effect (BE), which is expressed as the yield strength value as a result of forward loading corresponding to the tension operation, is smaller than the yield value obtained as a result of the compression process in which the loading is removed, was determined. To clarify the effect of BE on Cu nanowires with different crystallographic orientations, Bauschinger Stress parameter (BSP) and Bauschinger Parameter (BP) values were calculated.

Studying the effect of strain rate on tensile properties of nanocrystalline Cu50Ni50 alloy using molecular dynamics simulation method

In this paper, the effect of different strain rates on the tensile properties of nanocrystalline Cu50Ni50 alloy was investigated using the molecular dynamics simulation method, one of the simulation methods widely used in the field of nanomaterials today. The Voronoi method was applied to establish the nanocrystalline structure, and ATOMSK software was used to create the tensile test specimens of the polycrystalline Cu50Ni50 alloy. The stress-strain relationship, phase transformations, lattice dislocations, shear strain and von Mises stress distributions were evaluated. The results showed that the higher the strain rate, the higher the tensile strength value of the nanocrystalline Cu50Ni50 alloy. The phase transition from the Face-Centered Cubic (FCC) structure to the Hexagonal Close Packed (HCP) structure is predominant, and the Shockley dislocation prevails during the tensile process. The atoms with high shear strain are mainly concentrated at the locations where the material is most severely deformed, while the atoms with high von Mises stress are mainly focused inside the grain boundaries.

Nanoparticle-laden droplet-liquid film electrocoalescence behaviors: A molecular dynamics simulation

Electrocoalescence is an efficient and environmentally friendly process for separating water-in-oil (W/O) emulsions. In this paper, molecular dynamics (MD) simulation method was used to study the electrocoalescence behaviors of nanoparticle-laden (NP-laden) droplet-liquid film. The results showed that the coalescence behaviors successively exhibited three modes, i.e., complete coalescence (CC) mode, critical state, and partial coalescence (PC) mode, with increasing direct current (DC) electric field strengths. The alternating current (AC) electric fields tended to promote the CC mode, and the coalescence efficiencies increased with increasing frequencies. Compared with the pure water droplet, the NP-laden droplets had greater tendencies to exhibit PC mode. In addition, the droplet with large We numbers produced strong impact force, and thus promoted rapid coalescence process. In the two-droplets system, due to the large number of water (H2O) molecules, droplet polarization phenomena were much significant under electric fields, hence resulting in PC mode at small field strengths. It is noteworthy that, at the absence of electric fields, the huge initial kinetic energy (EK) carried by the two droplets could overcome the surface energy (ES) at small We, and thus the droplet was detached from the liquid film. This work can provide theoretical guidance for designing compact and efficient oil–water separators.

Effect of guar gum on dynamic wetting the fat coal surface with octyl phenol polyoxyethylene ether solution

To study the effect of guar gum (GG) on the surface of octyl phenol polyoxyethylene ether dynamic wetting fat coal, the effect of GG addition concentration on physical parameters, sedimentation rate, contact angle, maximum dimensionless wetting length (Ldw(max)) and maximum dimensionless wetting area (Adw(max)) in mixed dust suppression solutions was studied by experimental and molecular dynamic simulation methods. The results show that adding GG does not significantly alter the mixed dust suppression solution surface tension, but it increases the solution viscosity. When the GG concentration is greater than 0.1%, the viscosity of the mixed dust suppression solution increasing extent becomes larger. The impact wetting experiment and contact angle experiment show that when GG concentration is 0.01%, the mixed dust suppression solution contact angle is the smallest, the Ldw(max) and Adw(max) are the largest, and the solution wettability is the best. Compared with the Ldw(max), the Adw(max) has a smaller standard deviation and higher repeatability. Molecular dynamics simulation shows that after adding a trace amount of GG to the water/OP surfactant/fat coal system, the relative concentration coincidence area and interaction energy absolute value between coal and water in the system increases, the water molecules diffusion coefficient decreases, and the system wettability is further enhanced, which further illustrates the experimental results accuracy.

Effect of Mg content on Cu precipitation behavior in Al-Cu-Mg ternary alloy by molecular dynamics simulation

To analyze the mechanism of the Mg content on Cu precipitation in Al-Cu-Mg ternary alloy, the microstructure evolution of Al-5%Cu, Al-5%Cu-1%Mg and Al-5%Cu-2%Mg alloys during the solidification process was investigated by both the molecular dynamics simulation and solidification experiment methods. The simulated results demonstrate that the introduction of Mg accelerates atomic diffusion. And as the Mg content increases, more large-sized Cu agglomerates are formed in the solidified tissue, due to the Mg plays a connecting role in the process of Cu agglomerate formation. It is also found that the introduction of Mg results in the development of more FCC phases in the final tissue. The experimental results show that Cu elements are concentrated in the Al crystal boundaries, and the degree of Cu enrichment increases with the level of Mg content. The physical phase analysis shows that the final organization is primarily composed of the Al phase and Al2Cu phase, and both phases increase slightly with a higher Mg rate. The consistency between experimental and simulation results was verified by a comparative discussion of the Cu agglomerated and precipitated phases. It provides a theoretical basis for improving Al-Cu-Mg alloys' performance enhancement and structural optimization.

Study of nano-broaching properties on nickel-based high-temperature alloys based on molecular dynamics simulation

Broaching technology, as the preferred high-volume machining process for nickel-based high-temperature alloy turbine disk tongue and groove machining, directly determines the reliability and stability of the turbine disk during its service. Although a host of scholars have carried out extensive experimental studies on the broaching process, there are few reports on the exploration of the atomic scale response in the broaching process. In this paper, the plastic deformation, defect evolution and distribution, surface formation, and stress changes during nano broaching of nickel-based single-crystal alloys are analyzed based on the molecular dynamics simulation (MD) method to reveal their broaching properties. The results show that the thermal softening effect induced by the accumulation of cutting temperature is the main reason for the violent plastic deformation within the matrix. The phase transition of the matrix structure, the depth of the subsurface damage layer, and the dislocation density increase with the increase of the cutting distance at the initial stage of the broaching process, and then slow down the upward trend at the stable broaching stage, and fluctuate in a certain range gradually. Meanwhile, the sources of atoms in chips produced by different broaching teeth in the broaching process alternates with the cutting distance. In addition, the diffusion depth of hydrostatic pressure and von Mises stress increases significantly with the increase of broaching distance. The simulation results can provide atomic-scale details for the broaching process of single-crystal Ni Fe Cr alloys and help to optimize the nano-broaching process of nickel-based high-temperature alloys.

Disclosing the dependencies of ferroelectric and piezoelectric performances on crystalline states of P(VDF‐TrFE) films by molecular dynamics simulations

AbstractWe present a molecular dynamics simulation method including x‐ray diffractometer pattern calculation, mean square displacement (MSD), and nonbonding energy distribution (NED) to disclose the dependencies of condensed structure on its crystalline process of the poly(vinylidene fluoride‐trifluoroethylene) (P(VDF‐TrFE)) films. For comparison, the P(VDF‐TrFE) solution is casted into the films, and followed that different thermal processes are performed to fabricate the crystalline states of the films. Simulation and experimental results have good consistency, indicating that high temperature annealing can effectively promote all‐trans β phase in the crystal region of P(VDF‐TrFE). As such, P(VDF‐TrFE) 80/20 mol% annealing at 140°C shows a higher MSD (~27.5 Å2) and a faster reducing rate of NED than that of other films, contributing to a large maximum polarization (Ps) of ~15.5 μC cm−2, high a remnant polarization (Pr) of ~11.8 μC cm−2, and an attractive piezoelectric strain coefficient (d33) of −27.1 pC N−1 under 200 MV m−1, respectively, and providing a reference for the applications of P(VDF‐TrFE) in flexible sensors, actuators, transducers, and so forth.

Tunable viscoelasticity of bulk fullerene network via high-temperature annealing

Although the experimental transformation of C60 bulk into various functional carbon materials at a certain temperature and pressure has been extensively explored, the understanding of the structural transformation mechanisms and the energy dissipation mechanisms of the derived topologies at the atomic scale is still poor. By using the molecular dynamics (MD) simulations method, the structural transformation of C60 bulk to various carbon materials is studied. Besides, the mechanisms of energy dissipation of three typical structures are revealed and the effects of loading frequency, temperature, loading amplitude, and pre-strain on the storage, loss modulus, and dumping ratio of three typical structures were investigated by dynamic mechanical analysis (DMA). The results show that due to the difference in structural morphology and mechanical behaviors under cyclic loading, three typical structures show different viscoelastic mechanical properties which could also be tuned by changing related parameters. This work systematically investigates the viscoelastic mechanical properties of bulk fullerene network during different annealing processes and corresponding energy dissipation mechanisms and provides important references for further design and application.