Tetraphenylphenyl-modified damping additives for silicone rubber: Experimental and molecular simulation investigation

Zhu, Lin; Chen, Xin; Shi, Ruirui; Zhang, Hao; Han, R.; Cheng, Xiao; Zhou, Chuanjian

doi:10.1016/j.matdes.2021.109551

Cited by 32 publications

(20 citation statements)

References 35 publications

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“…As a result, the CNT content should not be too high in order to avoid the agglomeration, which is consistent with related research at different scales [28]. The diffusion and movement trend of the molecular chains inside the particles can be characterized by the mean square displacement [66,67]. It indicates the statistical square of particle displacement in the system compared to the initial state, which is defined as:…”

Section: Mean Square Displacementsupporting

confidence: 79%

“…The total volume (

) of solid matrix can be considered as the sum of occupied volume (

) and free volume (

) based on the free volume theory [ 65 ]. The empty space represents the potential area for atoms and chains to move, therefore influencing the mechanical and thermal properties when deformation is applied to material [ 66 ]. After the relaxation process, different degrees of distortion occur in different models and it is inaccurate to discuss free volume directly.…”

Section: Resultsmentioning

confidence: 99%

“…The diffusion and movement trend of the molecular chains inside the particles can be characterized by the mean square displacement [ 66 , 67 ]. It indicates the statistical square of particle displacement in the system compared to the initial state, which is defined as:

where

and

are the displacement vector of atom i at time t and initial time, N is the total number of atoms.…”

Section: Resultsmentioning

confidence: 99%

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Enhanced Tribological Properties of Vulcanized Natural Rubber Composites by Applications of Carbon Nanotube: A Molecular Dynamics Study

Teng

et al. 2021

Nanomaterials

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Tribological properties of tread rubber is a key problem for the safety and durability of large aircraft tires. So, new molecular models of carbon nanotube (CNT) reinforced vulcanized natural rubber (VNR) composites have been developed to study the enhanced tribological properties and reveal the reinforced mechanism. Firstly, the dynamic process of the CNT agglomeration is discussed from the perspectives of fractional free volume (FFV) and binding energy. Then, a combined explanation of mechanical and interfacial properties is given to reveal the CNT-reinforced mechanism of the coefficient of friction (COF). Results indicate that the bulk, shear and Young’s modulus increase with the increasement of CNT, which are increasement of 19.13%, 21.11% and 26.89% in 15 wt.% CNT/VNR composite compared to VNR; the predicted results are consistent with the existing experimental conclusions, which can be used to reveal the CNT-reinforced mechanism of the rubber materials at atomic scale. It can also guide the design of rubber material prescription for aircraft tire. The molecular dynamics study provides a theoretical basis for the design and preparation of high wear resistance of tread rubber materials.

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Section: Mean Square Displacementsupporting

confidence: 79%

“…The total volume (

) of solid matrix can be considered as the sum of occupied volume (

) and free volume (

Section: Resultsmentioning

confidence: 99%

where

and

are the displacement vector of atom i at time t and initial time, N is the total number of atoms.…”

Section: Resultsmentioning

confidence: 99%

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Enhanced Tribological Properties of Vulcanized Natural Rubber Composites by Applications of Carbon Nanotube: A Molecular Dynamics Study

Teng

et al. 2021

Nanomaterials

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“…The results showed that the thermal conductivity of silicone rubber increased with the increase of crosslinking degree of silicone rubber, 18 and the thermal conductivity of crystalline silicone rubber was higher than that of non‐crystalline silicone rubber 19 . Lin et al 20 found that compared with pure silicone rubber, the mechanical properties of composites decreased slightly with the increase of the number of additives. In addition, there are many studies on the dielectric properties of polymer materials.…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigation of polymer molecular structure influence on dielectric properties and mechanical properties

Cao

Yang

et al. 2021

Polymers for Advanced Techs

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Triboelectric nanogenerator (TENG) technologies have explosive development in the field of energy harvesting and self‐powered sensing. As the key element of triboelectric devices, dielectric polymers have obtained much attention in recent years. The dielectric properties of polymer determine the output performance of TENG. In this paper, we take silicone rubber as an example of dielectric polymers, to study the properties of molecular structure influence on the dielectric properties and mechanical properties by the molecular dynamics simulation method. The free volume fraction, dielectric constant, and mechanical properties of silicone rubbers with different branch chains were calculated. The dielectric constant is highly related to the free volume distribution and the dipole moments of silicone rubbers with different amounts of branch chains. For fewer branch chains silicone rubber, the free volume distribution contributes most to the dielectric constant; for more branch chains silicone rubber, the dipole moment dominates the dielectric constant. Therefore, the silicone rubber ratio has a great influence on the dielectric constant of silicone rubber. With the increase of temperature, the dielectric constant of 2‐chain silicone rubber increases at first and then decreases, and the maximum value is obtained near 300 K. Therefore, it is necessary to control the temperature when silicone rubber is used as a dielectric material. This work can be a guide for improving the dielectric properties of silicone rubber, and it provides a new approach to the optimal design of high‐performance triboelectric nanogenerators.

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“…For instance, 4-amino-2,6-chloropyrimidine is an inhibitor of human immune deficiency virus type1 (HIV-1) reverse transcriptase and possesses antiviral HIV activity (Althaus et al 1996;Balzarini 2002) whereas 1-(3-Azido-2,3 dideoxy pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidine-dione shows a significant inhibitor potency for in-vivo replica (Jeong et al 1993;Tber et al 1995). Molecular simulation technique turned into a unique tool to foresee both structural, electronic, and linear/non-linear optical (NLO) features through computer based-programs (Lian et al 2021;Zhu et al 2021;Halim et al 2021). Density-functional theorem (DFT) is an excellent computation fashion to investigate optoelectronic (Pandit et al 2021;Yu 2021;Lee et al 2021) and NLO (Yankova 2021;Parte et al 2021;Sathiya et al 2021) aspects as well as drug-nature properties for intended structures.…”

Section: Introductionmentioning

confidence: 99%

Exploring crystal, electronic, optical and NLO properties of ethyl 4-(3,4-dimethoxy phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro pyrimidine-5-carboxylate (MTTHPC)

2021

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Both theoretical and experimental studies are briefly discussed to shed lights on crystal shape, FT-IR, electronic, and non-linear opto-response (NLO) characteristics of ethyl4-(3,4-dimethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (MTTHPC). Theoretical FT_IR results are in a proper concord with recorded measurements. MTTHPC has TDM (4.78 Debye) and a doublet spins that splits original FMOs into alpha(↑, 2.44 eV) and beta(↓, 1.28 eV) offsets, respectively. MTTHPC is a potential competitor for finest perovskite solar cells (MAPbI 3 /Au-nanospheres) that possess a band offset ( 3.1 eV ) with conversion-efficiency 24.84%. MTTHPC may be the next chapter for unique avalanche photodetectors (APD). MTTHPC 1st order hyperpolarizability is 14.15 * 10 −30 esu , surpass reference urea (≈ 40 urea , urea = 0.3728 * 10 −30 esu ). Briefly, MTTHPC may be admitted as the next stage in forthcoming NLO technology.

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Tetraphenylphenyl-modified damping additives for silicone rubber: Experimental and molecular simulation investigation

Cited by 32 publications

References 35 publications

Enhanced Tribological Properties of Vulcanized Natural Rubber Composites by Applications of Carbon Nanotube: A Molecular Dynamics Study

Enhanced Tribological Properties of Vulcanized Natural Rubber Composites by Applications of Carbon Nanotube: A Molecular Dynamics Study

Theoretical investigation of polymer molecular structure influence on dielectric properties and mechanical properties

Exploring crystal, electronic, optical and NLO properties of ethyl 4-(3,4-dimethoxy phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro pyrimidine-5-carboxylate (MTTHPC)

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