Monte Carlo sensitivity calculation in fixed source problems with the derivative source method

Yamamoto, Toshihiro; Sakamoto, Hiroki

doi:10.1016/j.jcp.2022.111155

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Modelling and Packing1

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2022

2024

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Cited by 3 publications

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“…Packing of the matrix and reinforcement in crystals have been done in the Amorphous cell module of the software using the Monte Carlo manner [25] with an initial density of 0.98 g/cm 3 . The forcefield used for all simulations was COMPASS [26].…”

Section: Modelling and Packingmentioning

confidence: 99%

Molecular dynamics simulation of mechanical properties of graphene reinforced natural rubber composites

Hussain

Sharma

2022

IOP Conf. Ser.: Mater. Sci. Eng.

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Molecular dynamics simulation has been performed to compare the properties of graphene (GE) sheet reinforced natural rubber (NR) nanocomposites with pristine natural rubber. Three different molecular level models have been prepared, one for pristine natural rubber and the other two for 3.6% and 7.8% volume fraction of graphene in rubber nanocomposite. The Constant strain minimization approach is used to predict the mechanical properties of the developed molecular models. It has been observed that there is a significant increment of up to 83.37% in Young’s modulus, 40.06% in bulk modulus, and 23.24% in shear modulus by the addition of 7.8% volume fraction of graphene in NR nanocomposite, respectively.

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Section: Modelling and Packingmentioning

confidence: 99%