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Emanuel A. Crespo

Emanuel A. Crespo
Procter & Gamble UK

PhD in Chemical Engineering
Modelling & Simulation Scientist

About

24
Publications
6,550
Reads
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524
Citations
Additional affiliations
September 2017 - September 2021
University of Aveiro
Position
  • PhD Student

Publications

Publications (24)
Article
With the increasing number of applications being reported for protic ionic liquids (PILs), there is a demand for the development of thermodynamic models that can accurately describe their thermophysical properties and phase equilibria, with equations of state (EoS) derived from the Statistical Associating Fluid Theory (SAFT) being among the best. T...
Article
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 ph...
Article
New experimental density data in a wide range of temperatures (283–363) K and pressures (0.1–95) MPa is here reported for five protic ILs based on the N,N-diethylethanolammonium ([DEEA]) cation, combined with the following anions: acetate ([Ace]), propanoate ([Prop]), butanoate ([But]), pentanoate ([Pent]) and hexanoate ([Hex]) in a 1:1 acid:base p...
Article
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...
Article
In this work, new experimental data on the isobaric vapor-liquid equilibria (VLE) of binary aqueous systems, with six different glycol ethers (glymes), some of which are currently used in the Selexol process, were measured at three different pressures, namely 0.05, 0.07, and 0.1 MPa. From the experimental data, the water activity coefficients were...
Article
Aiming to extend the yet limited knowledge on phase equilibria and physical-chemical properties of quaternary alkylammonium halides and their aqueous binary systems, the solubilities of ten salts in water were measured in this work in the temperature range between 293.2 K and 348.2 K along with their densities. The PC-SAFT equation of state was the...
Article
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 hydr...
Article
Despite the large spectrum of applications being reported for DESs over the last decade, their thermodynamic characterization is often neglected, hindering a better understanding of their nature, and the development of accurate and robust thermodynamic models to describe them, essential for the conceptual and design stages of new industrial process...
Article
Full-text available
Given the recent boom of applications for deep eutectic solvents (DES), there is a need for robust and accurate thermodynamic models 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 bond...
Article
Compounds containing ethylene oxide groups as repeating unit, such as glycols and their ethers, have several applications across different industrial fields. For an efficient simulation, design and optimization of industrial processes based on these compounds, reliable and robust thermodynamic models able to accurately describe their phase equilibr...
Article
Aiming at providing an extensive characterization of the solid-liquid equilibria (SLE) of deep eutectic solvents (DESs), the phase diagrams of nine eutectic mixtures composed by choline chloride ([Ch]Cl) and (poly)carboxylic acids, commonly reported in the literature as DESs, were measured experimentally. Contrarily to the behavior reported for eut...
Article
Full-text available
Recently some works reported claims that hydrophobic deep eutectic solvents could be prepared based on menthol and monocarboxylic acids. Despite of some promising potential applications these systems were poorly understood and this work addresses this issue. Here the characterization of eutectic solvents composed by the terpenes thymol or L(–)-ment...
Article
Isobaric vapor liquid equilibria (VLE) of binary mixtures of the ionic liquid (IL) 1-butyl-3-methylimidazolium trifluoromethanesulfonate (C4mimTfO) 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 compa...
Article
The study of carbon dioxide (CO2) solubility in different solvents is important for the development of carbon capture and storage (CCS) technologies as well as for enhanced oil recovery (EOR) through CO2 injection. Using two different experimental methodologies, based on the synthetic method, the high-pressure solubilities of CO2 in four glymes, na...
Article
We present new experimental data on the isobaric vapor–liquid equilibria (VLE) of four binary mixtures of water with ethylene glycol, diethylene glycol, triethylene glycol, or tetraethylene glycol, measured at three different system pressures (0.05, 0.07, and 0.1 MPa). Water activity coefficients were estimated from the mixtures boiling temperature...
Conference Paper
The design, simulation and/or optimization of new processes rely on the availability of robust and accurate models or equations of state (EoS). However, traditional cubic equations of state (EoS’s), traditionally used in many process simulators, fail on describing complex polar and associating behavior of some molecules, leading to unreliable resul...
Article
The solid-liquid equilibria phase diagrams of eight eutectic systems formed by choline chloride and fatty acids, or fatty alcohols, were measured to characterize the non-ideality of the liquid phase of these deep eutectic solvents (DES), and to evaluate the best modelling approaches to their description. Most of these systems are shown to present o...
Article
The design and optimization of industrial processes relies on the availability of robust and accurate models and equations of state (EoS). Aiming at further advancing soft-SAFT EoS, towards its implementation on industrial processes, a methodology to determine the molecular model and transferable molecular parameters is here discussed. In addition...
Article
In this study the solid-liquid equilibria (SLE) of 15 binary mixtures composed of one of three different symmetrical quaternary ammonium chlorides and one of five different fatty acids were measured. The experimental data obtained showed extreme negative deviations to ideality causing large melting-temperature depressions (up to 300 K) that are cha...
Article
New experimental density data of six glycols, namely ethylene glycol (EG), diethylene glycol (DEG), triethylene glycol (TriEG), tetraethylene glycol (TeEG), pentaethylene glycol (PeEG) and hexaethylene glycol (HeEG), and a polyethyleneglycol (PEG 400) were determined in a wide range of temperatures (283–363 K) and pressures (0.1–95) MPa. The experi...
Article
A systematic isobaric vapor-liquid equilibrium (VLE) study of seven binary mixtures of 1-butyl-3-methylimidazolium chloride, [C4C1im][Cl], and methanol, propan-1-ol, propan-2-ol, butan-1-ol, butan-2-ol, tert-butanol (2-methylpropan-2-ol), iso-butanol (2-methylpropan-1-ol) and pentan-1-ol, was carried out at three different system pressures (0.1, 0....

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