PySHS: Python Open Source Software for Second Harmonic Scattering

Abstract

PySHS package is a new python open source software which simulates the Second Harmonic Scattering (SHS) of different kind of colloidal nano-object in various experimental configuration. This package is able to compute polarization resolved at a fixed scattered angle or angular distribution for different polarization configurations. This article presents the model implemented in the PySHS software, and gives some computational examples. A comparison between computational results and experimental data concerning molecular dye intercalated inside liposomes membrane is presented to illustrate the possibilities that are given by pySHS.

Hydrophobic dye solubilization via hybrid imogolite nanotubes probed using second harmonic scattering

“…The computational program PySHS 29,30 The depolarization ratio defined as the ratio of I(01, V out ) to I(01, H out ), is found to be 5.1 confirming the assumption that only the hyperpolarizability component b zzz has to be considered. 31,32 When the water ratio increases in the mixture, the patterns of the polarization plots changes with the emergence of a peak on the H out polar plots.…”

“…This structure is used as a starting point to simulate the polarization plots using the PySHS package. 29,30…”

“…The computational program PySHS 29,30 has been used to calculate the polarization plots of different supramolecular organizations. The inputs of this program are the hyperpolarizability of the DO3 molecule and the position and orientation of each molecule in the supramolecular aggregate.…”

Driving Forces of Cationic Dye Adsorption, Confinement, and Long-Range Correlation in Zeolitic Materials

“…This last technique, based on second harmonic generation (SHG) phenomena, in which two photons at frequency ω are converted into a photon at the double frequency 2ω, has become increasingly popular since recent studies − demonstrated that it is suitable to obtain information about organization in long-range structured systems. Recent works ,, have developed a methodology to quantify the correlation between the nonlinear emitters by analyzing the polarization-resolved SHS signal. The novelty of this work is to combine these two approaches, global calorimetric measurement and local SHS measurement, used until now to quantify correlations in homogeneous liquids to probe the order of the guest molecule confinement inside the microporous host material.…”

Water Organization around Inorganic Nanotubes in Suspension Probed by Polarization-Resolved Second Harmonic Scattering

“…The f 2 ( d , l ) factor is the ratio between i 0, organized and i 0, bulk , and additional details are given in the Supporting Information to calculate its value. As the bulk contribution is considered as mainly incoherent, the I i , bulk Γ coefficients depend only on the water hyperpolarizability, while the I i , organized Γ coefficients are evaluated with a computational program , based on a microscopic model of water domains oriented radially around the INT (see details in the Supporting Information). The inputs of this program are the hyperpolarizability of the water molecule and the position and orientation of each water domain.…”