A new software package to stimulate the pattern of proposed transient chemical structures using the multislice simulation of the Debye-Scherrer diffraction pattern for gold nanoparticles

Abstract

Introduction: much recent work in physical chemistry focuses on the ultrafast structural dynamics using new experimental tools like femtosecond electron diffraction. Due to theoretical limitations, an efficient modelling methodology is necessary to help identify and extract information on the structure of the sample under study. Methods: a software package was created to implement the multislice method for the purpose of dynamically simulating electron scattering in specimens with arbitrary structure. Results: We showed that the simulated Debye-scherrer diffraction patterns of gold nanoparticles are consistent with experimental results. discussion: our paper demonstrates a reliant and versatile tool that experimenters can use to simulate the pattern of proposed transient chemical structures. These structures can be compared with data.