Dinis O. Abranches

Dinis O. Abranches
University of Notre Dame | ND · Department of Chemical and Biomolecular Engineering

PhD Student in Chemical Engineering

About

31
Publications
3,206
Reads
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465
Citations
Introduction
Dinis O. Abranches is a PhD student in Chemical Engineering (GPA 4.0/4.0) and research assistant at the University of Notre Dame, USA. His research interests include thermodynamics, computational chemistry, molecular dynamics, machine learning, and data science, which he explores to predict physicochemical phenomena and understand non-covalent interactions in soft matter. He is active in green-chemistry-related fields, namely deep eutectic solvents, hydrotropy, and ionic liquids.
Additional affiliations
October 2018 - December 2020
University of Aveiro
Position
  • Research Grantee
Description
  • Developing Predictive Methodologies for Hydrotropy Phenomena | Modelling of Phase Equilibria of Ionic Liquids and Eutectic Solvents using COSMO-RS and Quantum Calculations or Molecular Dynamics.
March 2016 - October 2018
University of Aveiro
Position
  • Research Volunteer
Description
  • - Metal extraction/separation using ionic liquids. - Predictive modelling, using COSMO-RS and Turbomole, of solid liquid equilibria of deep eutectic solvents. - Gas separation through impregnated membranes. - High pressure density measurements of glymes.
Education
August 2019 - August 2019
Technical University of Denmark
Field of study
  • Advanced Course on Thermodynamic Models: Fundamentals & Computational Aspects
September 2018 - July 2020
University of Aveiro
Field of study
  • Chemical Engineering
September 2017 - September 2017
Autonomous University of Madrid
Field of study
  • Integración del Diseño Molecular y la Simulación de Procesos en el Desarrollo de Nuevos Procesos y Productos Industriales

Publications

Publications (31)
Article
Artemisinin is an antimalarial substance very sparingly soluble in water. In the attempt to identify environmental-friendly and non-toxic aqueous-based solvents to extract it from Artemisia annua L., the solubility of artemisinin in aqueous solutions of different hydrotropes was measured at 303.2 K, for hydrotrope concentrations up to 5 M. The abil...
Article
A comprehensive evaluation of the thermal behavior and heat capacities of ChCl and ChCl + H 2 O and the SLE of ChCl + H 2 O is performed. A new structural model that includes small amounts of water in the ChCl crystal structure is proposed.
Article
Full-text available
The formation of deep eutectic solvents (DES) is tied to negative deviations to ideality caused by the establishment of stronger interactions in the mixture than in the pure DES precursors. This work tested thymol and menthol as hydrogen bond donors when combined with different flavonoids. Negative deviations from ideality were observed upon mixing...
Article
Full-text available
This work showcases the remarkable ability of sigma profiles to function as molecular descriptors in deep learning. The sigma profiles of 1432 compounds are used to train convolutional neural networks that accurately correlate and predict a wide range of physicochemical properties. The architectures developed are then exploited to include temperatu...
Article
Inspired by the recently proposed cooperative mechanism of hydrotropy, where water molecules mediate the aggregation of hydrotrope around the solute, this work studies the impact of apolar volume and polar group position on the performance of hydrotropes. To do so, the ability of two different families of alkanediols (1,2-alkanediols and 1,n-alkane...
Article
Type V deep eutectic solvents are a novel class of sustainable solvents. They are prepared by physically mixing solid, non-ionic components and are characterized by strong negative deviations from thermodynamic ideality. This work provides guidelines for the rational design of these solvents and reviews some of their recent applications. Emphasis i...
Article
The differences on the impact of water on the intermolecular interactions present in the deep eutectic solvents betaine/urea and choline/urea are investigated in this work by measuring the solid–liquid phase diagrams of these mixtures with different amounts of added water. These data are analyzed in terms of ternary systems, rather than the usual p...
Article
Mixtures of carbohydrates are often reported in the literature as deep eutectic solvents yet, in most cases, their solid–liquid phase diagrams are poorly characterized and no evidence is available to validate this classification. In this work, the phase diagrams of the binary systems composed of the sugar alcohols mannitol or maltitol and meso-eryt...
Article
Hydrotropy is a well-established strategy to enhance the aqueous solubility of hydrophobic drugs, facilitating their formulation for oral and dermal delivery. However, most hydrotropes studied so far possess toxicity issues and are inefficient, with large amounts being needed to achieve significant solubility increases. Inspired by recent developme...
Article
The efficiency of an ionic hydrotrope is shown to increase with the hydrophobicity of its counterion, challenging the common view that ionic hydrotropes should possess a small, densely charged counterion such as sodium or chloride.
Article
Artemisinin is a sesquiterpenoid lactone peroxide, known for its potent antimalarial activity that can be extracted from Artemisia annua L. This compound is only sparingly soluble in water, making its extraction using environmental-friendly and non-toxic aqueous solvents difficult. In the attempt to overcome this limitation, hydrotropes, which are...
Article
Lignin stands as a promising raw material to produce commodities and specialty chemicals, yet its poor solubility remains a big challenge. Recently, deep eutectic solvents (DES) have been proposed as sustainable solvents with high potential to dissolve and valorize lignin. In the present study, the ability of DES based on cholinium chloride ([Ch]Cl...
Article
Aiming to contribute to drug pre-formulation, new eutectic mixtures were developed. Thymol, coumarin, or quaternary ammonium chlorides as excipients, were combined with the active pharmaceutical ingredients (APIs) acetylsalicylic acid, acetaminophen, ibuprofen, ketoprofen, or lidocaine. Their solid-liquid equilibrium (SLE) binary phase diagrams wer...
Article
Cyrene is an emerging bio-based green solvent that has been shown to have the ability to increase the solubility of hydrophobic substances in water. Even though the water-Cyrene system is an attractive solvent, its applications are hampered by difficulties in the understanding of its solvation mechanism, caused by a delicate chemical equilibrium es...
Article
Cyrene, a recently introduced bio-based green solvent, behaves as a hydrotrope, greatly increasing the aqueous solubility of hydrophobic substances in water. Moreover, water, when present in small quantities, has also been shown to increase the solubility of hydrophobic substances in Cyrene. Albeit of large practical importance, the understanding o...
Article
Trial and error remain the most common method to select the right solvent for the extraction of natural products, in particular when dealing with novel, poorly studied solvents such as deep eutectic solvents (DES). This can lead to either a lengthy or a suboptimal selection of solvents. COSMO-RS, a quantum chemistry-based thermodynamic model, was a...
Article
The mechanism of formation of betaine‐based deep eutectic solvents (DES) is here presented for the first time. Due to its polarity unbalance, it is found that betaine displays strong negative deviations from ideality when mixed with a variety of different organic substances. These results pave the way for a comprehensive design of novel deep eutect...
Article
A recent proposal attributes the origin of hydrotropy to the water-mediated aggregation of hydrotrope molecules around the solute. Experimental evidence for this phenomenon is reported for the first time in this work, using 1H-NMR. A new computational technique to quantify apolarity is introduced and is used to show that apolarity of both solute an...
Article
The criterion to distinguish a simple eutectic mixture from a deep eutectic solvent (DES) lies in the deviations to thermodynamic ideality presented by the components in the system. In this work, the current knowledge of the molecular interactions in types III and V DES is explored to liquefy a set of three fatty acids and three fatty alcohols, her...
Article
The use of glycerol ethers (with alkyl side chain ranging from one to six methyl groups) as hydrotropes to enhance the solubility of gallic and syringic acids in water was here studied. These compounds were selected by their intrinsic interest and for serving as models for lignin fractions. The results obtained were compared against traditional co-...
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
Full-text available
It was recently shown that tetramethylammonium chloride presented negative deviations to ideality when mixed with tetraethylammonium chloride or tetrapropylammonium chloride, leading to a strong decrease of the melting points of these salt mixtures, in a behavior akin to that observed in the formation of deep eutectic solvents. To better rationaliz...
Article
Deep eutectic solvents (DES) present interesting properties, mostly connected to their solvation ability, and have been subject to much research in the recent past. Currently, the discovery of new eutectic solvents is accomplished by experimentally measuring the eutectic point of random systems, often using choline chloride as a hydrogen bond accep...
Article
Natural products can be the basis for the development of green solvents, relevant for the advancement of new, more sustainable, processes and products. In this work, ten binary mixtures constituted by terpenes are prepared and characterized. Their solid-liquid phase diagrams show that room temperature solvents can be prepared from solid terpenes in...
Article
Mixtures of non-ionic compounds have been reported as DES but most are just ideal mixtures. In the thymol–menthol system, an abnormal strong interaction was identified stemming from the acidity difference of the phenolic and aliphatic hydroxyl groups. This type of interaction is found to be the key to prepare non-ionic DES, that may be classified a...
Article
There is a lack of fundamental knowledge on deep eutectic solvents, even for the most extensively studied mixtures, such as the mixture of cholinium chloride and urea, that prevents a judicious choice of components to prepare new solvents. The objective of this work is to study and understand the fundamental interactions between cholinium chloride...
Article
The high melting point of a large number of organic salts with potential ionic liquid-like properties, hinders their applicability as solvents. Considering the success of cholinium chloride on lowering the melting temperature of several substances and its success on forming deep eutectic solvents, this work studies its mixing with organic chlorides...