Molecular dynamics simulation for orientation dependence of deformations in monocrystalline AlN during nanoindentation

Xiang, Henggao; Li, Haitao; Chen, Jingjing; Sun, Sha; Li, Qibin; Yang, Bo; Peng, Xianghe

doi:10.1016/j.ceramint.2018.03.051

Cited by 20 publications

(1 citation statement)

References 41 publications

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“…The MD and GCMC simulations in this paper were realized on the Materials Studio molecular simulation software 34,35 , which offers a rich set of features for materials modeling. In the simulation, MD and GCMC had adopted the COMPASS force field 36,37 to describe the inter-atom interactions, the Ewald method was employed to manage the long-range electrostatic interaction between particles, and the periodic boundary conditions were applied in the X, Y and Z directions of the simulation box [38][39][40] . The cut off radius is 10 Å in the simulations.…”

Section: Methodsmentioning

confidence: 99%

Molecular Simulations of Adsorption and Energy Storage of R1234yf, R1234ze(z), R134a, R32, and their Mixtures in M-MOF-74 (M = Mg, Ni) Nanoparticles

Cai

Tian

et al. 2020

Sci Rep

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The refrigerant circulation heat can be enhanced through the mutual transformation between thermal energy and surface energy during the adsorption and separation process of fluid molecules in porous materials. In this paper, the adsorption and energy storage of R1234ze(z), R1234yf, R32 and R134a, as well as their mixed refrigerants in Mg-MOF-74 and Ni-MOF-74 nanoparticles were investigated by means of molecular dynamics simulations and grand canonical Monte Carlo simulations. The results suggested that, in the case of pure refrigerant adsorption, the adsorption quantities of R32 and R134a in MOFs were higher than those of R1234yf and R1234ze(z). However, in the case of saturation adsorption, the desorption heat of R32 was lower than that of R1234yf and R1234ze(z). The addition of MOF-74 nanoparticles (NPs) could enhance the energy storage capacity of the pure refrigerant; besides, R1234yf and R1234ze(z) nanofluids had superior enhancement effect to that of R32 nanofluid. In mixed refrigerant adsorption, the adsorption quantities of R1234ze(z) and R1234yf were lower than those of R32 and R134a; with the increase in temperature, the adsorption of R1234ze(z) and R1234yf showed a gradually increasing trend, while that of R32 was gradually decreased.

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