Unveiling the phase behavior of CE non-ionic surfactants in water through coarse-grained molecular dynamics simulations.

Poly(oxyethylene) alkyl ethers, usually denoted by CiEj surfactants, exhibit a rich phase behavior in water, self-assembling to form a variety of 3-D structures with a controllable morphology that find multiple applications across different industrial segments. Hence, being able to describe and understand the effect of molecular structure on the phase behavior of these systems is highly relevant for the efficient design of new materials and their applications. Considering the promising results obtained over the last decade using the MARTINI model to describe ethylene-oxide containing compounds, an extensive assessment of the ability of such a model to describe the phase behavior of CiEj in water was carried out and results are presented here.

Improved coarse-grain model to unravel the phase behavior of 1-alkyl-3-methylimidazolium-based ionic liquids through molecular dynamics simulations.

Hypothesis: Imidazolium-based ionic liquids (ILs) in water exhibit a surfactant-like behavior that is only partially characterized by experimental techniques with molecular dynamic (MD) simulations emerging as a complimentary tool to study their phase behavior. However, while atomistic models suffer of time and size scale limitations, higher-level models (e.g.

A methodology to parameterize SAFT-type equations of state for solid precursors of deep eutectic solvents: the example of cholinium chloride.

Given the recent boom of applications for deep eutectic solvents (DES), there is a need for robust and accurate thermodynamic models that are able to describe them. Recent works have used molecular-based equations of state, derived from the Statistical Associating Fluid Theory (SAFT), to model DES due to their ability to explicitly account for hydrogen bonding, which is thought to govern the formation of a DES. However, the application of these association models to DES is a non-trivial task, because pure fluid data for several DES precursors are not available to be used in the model parameterization.

Vapor Liquid Equilibria of Binary Mixtures of 1-Butyl-3-methylimidazolium Triflate (CmimTfO) and Molecular Solvents: n-Alkyl Alcohols and Water.

Isobaric vapor liquid equilibria (VLE) of binary mixtures of the ionic liquid (IL) 1-butyl-3-methylimidazolium trifluoromethanesulfonate (CmimTfO) with either water or short chained n-alkyl alcohols (methanol, ethanol, propan-1-ol, and butan-1-ol) are described in this study. Two different microebulliometers and a classical VLE apparatus were compared and the VLEs were determined in the composition range 0.4 ≤ x(solvent) ≤ 1 at three different pressure levels ( p = 500 mbar, 700 mbar, and 1000 mbar).