| Full text | |
| Author(s): |
de Souza, Rafael Maglia
;
Romeu, Fabio Cavalcante
;
Costa Ribeiro, Mauro Carlos
;
Karttunen, Mikko
;
Dias, Luis Gustavo
Total Authors: 5
|
| Document type: | Journal article |
| Source: | JOURNAL OF CHEMICAL THEORY AND COMPUTATION; v. 18, n. 4, p. 5-pg., 2022-04-12. |
| Abstract | |
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) | |
| FAPESP's process: | 20/06766-9 - Molecular dynamics of deep eutectic solvents |
| Grantee: | Rafael Maglia de Souza |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 16/21070-5 - Vibrational spectroscopy with spatial resolution |
| Grantee: | Mauro Carlos Costa Ribeiro |
| Support Opportunities: | Research Projects - Thematic Grants |