Effect of temperature and salt addition on the structural properties of Triton X-100

Molecular Dynamics simulations on nonionic surfactant Triton X-100 have been performed to study its physical properties under the effect of temperature and the addition of salt (NaCl, LiCl). There are changes in the shape and size of the micelles with increasing temperature, consistent with a prolate ellipsoid of revolution, with the folding of polyoxyehylene chains. The hydrodynamic radius of the micelles indicates a progressive micellar growth with increasing salt concentration. The hydration shell around the PEO chain is modified by the addition of electrolyte which induces the collapse of the chains and a decrease in the cloud point, being greater for NaCl. (c) 2023 Elsevier B.V. All rights reserved.