Osmotic Method for Calculating Surface Pressure of Monolayers in Molecular Dynamics Simulations br

Autor(es)

de Souza, Rafael Maglia ; Romeu, Fabio Cavalcante ; Costa Ribeiro, Mauro Carlos ; Karttunen, Mikko ; Dias, Luis Gustavo

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF CHEMICAL THEORY AND COMPUTATION; v. 18, n. 4, p. 5-pg., 2022-04-12.

Resumo

Surface pressure is a fundamental thermodynamicproperty related to the activity of molecules at interfaces. Inmolecular simulations, it is typically calculated from its definition:the difference between the surface tension of the air-water and air-surfactant interfaces. In this Letter, we show how to connect thesurface pressure with a two-dimensional osmotic pressure and howto take advantage of this analogy to obtain a practical method ofcalculating surface pressure-area isotherms in molecular simu-lation. As a proof-of-concept, compression curves of zwitterionicand ionic surfactant monolayers were obtained using the osmoticapproach and the curves were compared with the ones from thetraditional pressure tensor-based scheme. The results shown anexcellent agreement between both alternatives. Advantageously, theosmotic approach is simple to use and allows to obtain the surface pressure-area isotherm on thefly with a single simulation usingequilibration stages. (AU)

• Processo FAPESP: 20/06766-9 - Dinâmica molecular de solventes eutéticos profundos
• Beneficiário: Rafael Maglia de Souza
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 16/21070-5 - Espectroscopia vibracional com resolução espacial
• Beneficiário: Mauro Carlos Costa Ribeiro
• Modalidade de apoio: Auxílio à Pesquisa - Temático