Discrete Fractional Component Monte Carlo Simulation Study of Dilute Nonionic Surfactants at the Air–Water Interface
| Autor: | Eliseo Marin-Rimoldi, Arben Jusufi, Ryan Gotchy Mullen, Brian Yoo, Edward J. Maginn |
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| Rok vydání: | 2017 |
| Předmět: |
Canonical ensemble
010304 chemical physics Chemistry Component (thermodynamics) Interface (computing) Monte Carlo method Sampling (statistics) Biasing 02 engineering and technology Surfaces and Interfaces 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0103 physical sciences Electrochemistry Dynamic Monte Carlo method General Materials Science Statistical physics 0210 nano-technology Spectroscopy Monte Carlo molecular modeling |
| Zdroj: | Langmuir. 33:9793-9802 |
| ISSN: | 1520-5827 0743-7463 |
| DOI: | 10.1021/acs.langmuir.7b02058 |
| Popis: | We present a newly developed Monte Carlo scheme to predict bulk surfactant concentrations and surface tensions at the air–water interface for various surfactant interfacial coverages. Since the concentration regimes of these systems of interest are typically very dilute (≪10–5 mol. frac.), Monte Carlo simulations with the use of insertion/deletion moves can provide the ability to overcome finite system size limitations that often prohibit the use of modern molecular simulation techniques. In performing these simulations, we use the discrete fractional component Monte Carlo (DFCMC) method in the Gibbs ensemble framework, which allows us to separate the bulk and air–water interface into two separate boxes and efficiently swap tetraethylene glycol surfactants C10E4 between boxes. Combining this move with preferential translations, volume biased insertions, and Wang–Landau biasing vastly enhances sampling and helps overcome the classical “insertion problem”, often encountered in non-lattice Monte Carlo simula... |
| Databáze: | OpenAIRE |
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