Numerical Modeling of Solvent Diffusion through the Transition Metal Dichalcogenides based Nanomaterials

TL;DR

This paper models solvent diffusion in transition metal dichalcogenide nanomaterials during solvothermal reactions, analyzing how parameters influence nanoparticle size and uniformity through numerical simulations.

Contribution

It introduces a numerical simulation framework combining modified Ficks law and dynamic bond percolation to study nanoparticle size evolution during solvothermal processes.

Findings

Diffusivity and reaction time significantly affect nanoparticle size.

An optimal iteration exists that maximizes entropy and stabilizes particle size.

Simulation results align with experimental observations of size distribution.

Abstract

This article presents a numerical simulation of solvent diffusion in transition metal dichalcogenide based nanomaterials during solvothermal reaction, leading to layer exfoliation and, consequently, a reduction in the average nanoparticle size. By solving modified Ficks law of diffusion and utilizing the dynamic bond percolation model, this study examines the evolution of a system of nanoparticles. During the simulation, the effects of key parameters, such as the diffusivity variable that determines the diffusion rate, and the number of iterations needed to achieve enhanced nanoparticle size uniformity, have been analyzed. To gain more insight into the size evolution of the nanoparticles, avalanche statistics, and fluctuations in the average nanoparticle size by Shannon entropy has been utilized. The size distribution observed for different diffusivity variables and iterations has also been studied, which predicts the probability of finding the nanoparticles of specific sizes within the system. A correlation between the iteration for maximum entropy and the minimum of relative change in particle size with iteration has been established, indicating that an iteration exists that takes the system towards saturation in terms of the average size of the nanoparticles. The numerical findings indicate that the experimental parameters, such as solvent selectivity and diffusivity, as well as reaction time, play significant roles in determining nanoparticle size and uniformity, thereby enhancing potential material applications.