A Study of the Effects of Graphene Nanosheets on the Thermal Conductivity of Nanofluid (Argon-Graphene) Using Reverse Nonequilibrium Molecular Dynamics Method

Loulijat, Hamid; Moustabchir, Hassane

doi:10.1007/s10765-021-02877-y

Cited by 7 publications

(7 citation statements)

References 54 publications

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“…Whereas the NEMD method does not guarantee mass conservation during the simulation and molecules are prone to deformation, a reverse perturbation non-equilibrium molecular dynamics (RNEMD) method is proposed. [26,27] This method divides the model into several layers uniformly along a certain direction, with the outermost layer at each end referred to as the "hot layer" and the middle layer as the "cold layer", as shown in Figure 5. By exchanging the kinetic energy between the coldest particles in the hot layer and the hottest particles in the cold layer, the energy is exchanged and averaged over several times to form a stable temperature gradient in the system.…”

Section: Thermal Conductivitymentioning

confidence: 99%

Enhancement on Thermal and Mechanical Properties of Insulating Paper Cellulose Modified by Silane Coupling Agent Grafted hBN

Xiao

Qin

huang

et al. 2022

Macro Materials & Eng

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The performance of insulating paper cellulose is an important factor affecting the normal operation of electric power equipment. This paper uses molecular dynamics methods to establish pure cellulose, hBN‐modified cellulose, 3‐aminopropyltriethoxysilane (KH550), 3‐glyoxypropyltrimethoxysilane (KH560), and 3‐methylpropoxypropyltris (KH570) grafted with hBN modified cellulose models. The effect of cohesive energy density (CED), thermal conductivity (TC), mean square displacement (MSD), free volume, glass transition temperature (Tg), and mechanical properties on the thermomechanical properties of cellulose are investigated and compared. The results indicate that all three silane coupling agents can enhance TC, thermal stability, and mechanical properties of the cellulose models. Among them, KH550 is the best grafting method for hBN/cellulose system as KH550 graft not only significantly enhances TC by 114.29% and Tg by 23.88% but also significantly strengthens the toughness and resistance to deformation of cellulose by over 50%.

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Section: Thermal Conductivitymentioning

confidence: 99%

Enhancement on Thermal and Mechanical Properties of Insulating Paper Cellulose Modified by Silane Coupling Agent Grafted hBN

Xiao

Qin

huang

et al. 2022

Macro Materials & Eng

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“…As a result, a reverse NEMD (RNEMD) method is proposed. [28,29] In this method, the model is divided into several layers along a certain direction; the outermost layer at both the ends is called the "thermal layer," and the middle layer is called the "cold layer," which is shown in Figure 4. Energy exchange is realized by exchanging the kinetic energy between the coldest particles in hot layer and the hottest particles in cold layer, and the average value is obtained, so as to form a stable temperature gradient in the system.…”

Section: Thermal Conductivitymentioning

confidence: 99%

High Mechanical and Thermal Performance of Insulating Paper Cellulose Modified with Appropriate h‐BN Doping Amount: A Molecular Simulation Study

Xiao

et al. 2022

Adv Eng Mater

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With the improvement of operation requirements of power equipment, the stable operation of insulation of equipment is very important. Among them, insulating paper is one of the main factors affecting the state of equipment. Therefore, it is important to improve the performance of insulating paper. The pure cellulose model and h‐BN/cellulose composite model are established to analyze the improvement of thermal and mechanical properties of insulating paper cellulose. The effects of different contents of h‐BN doping on the properties of cellulose are studied by comparing the mechanical parameters, cohesive energy density, thermal conductivity, mean square displacement, and free volume of cellulose before and after h‐BN doping through molecular dynamics method. The results indicate that the thermal conductivity and thermal stability of cellulose are improved by more than 15% at the h‐BN mass fraction of 2% and 3%, the shear modulus and elastic modulus are enhanced by more than 50%, and the deformation resistance and ductility of the composites are enhanced when the mass fraction of h‐BN is 2%. The doping of h‐BN has an important impact on improving the thermodynamic properties of cellulose, which is of great significance to improving the insulation performance of power equipment and reducing equipment faults.

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“…For two-layered graphene, the peak thermal resistance is reduced by almost 50% with an oxygen ratio of only 0.5%. Hamid et al 35,36 studied the effect of the volume fraction of the graphene, the size of the graphene, and the formation of the liquid layer at the base fluid/graphene interface on the thermal conductivity of liquid argon-graphene nanofluids using NEMD. Their findings indicated that the thermal conductivity of GNP nanofluids increased with the volume fraction of graphene.…”

Section: Introductionmentioning

confidence: 99%

Coupling at the molecular scale between the graphene nanosheet and water and its effect on the thermal conductivity of the nanofluid

Pan,

Jin,

et al. 2024

Phys. Chem. Chem. Phys.

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A Study of the Effects of Graphene Nanosheets on the Thermal Conductivity of Nanofluid (Argon-Graphene) Using Reverse Nonequilibrium Molecular Dynamics Method

Cited by 7 publications

References 54 publications

Enhancement on Thermal and Mechanical Properties of Insulating Paper Cellulose Modified by Silane Coupling Agent Grafted hBN

Enhancement on Thermal and Mechanical Properties of Insulating Paper Cellulose Modified by Silane Coupling Agent Grafted hBN

High Mechanical and Thermal Performance of Insulating Paper Cellulose Modified with Appropriate h‐BN Doping Amount: A Molecular Simulation Study

Coupling at the molecular scale between the graphene nanosheet and water and its effect on the thermal conductivity of the nanofluid

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