Machine‐Learning Approaches to Tune Descriptors and Predict the Viscosities of Ionic Liquids and Their Mixtures

PTDC/EQU-EQU/30060/2017 UIDB/50006/2020This work consists on a new chemoinformatic approach based on two complementary artificial intelligence concepts. Random Forest and Kohonen neural network are applied on this context. The former provides a relevance measure of the numerical descriptors encoding either an ionic liquid or its mixtures. The code of a given chemical system is weighted according that relevance measure. The Kohonen neural network is trained with a set of weighted chemical systems. The next step comprises the use of the trained neural network as platform to obtain a tuned profile of numerical descriptors representing a generical chemical system. The tuning mechanism involves the topology of a chemical system‐encoding vector in the neural network. The last step comprises the use of the tuned chemical systems to build predictive models of viscosities. The MOLMAP encoding technology is applied to represent ionic liquid systems and its mixtures.publishersversionpublishe

A Novel Engineering Systems Approach for Bioengineering Education: the MIT-Portugal Collaboration

This paper discusses the importance of an engineering systems approach to international bioengineering education and how a new educational research program, the MIT-Portugal Program Bioengineering Systems focus area, aims to develop future global bioengineering leaders. The program, comprising both post-graduate advanced studies and doctoral programs, commences in September 2007. Several other international-collaborative educational and research programs—such as the Cambridge-MIT Institute, the Singapore MIT Alliance, and the Socrates/Erasmus “Erasmus Programme”—offer lessons learned in international collaboration. The MPP Bioengineering Systems program differs from these programs in several respects. The unique collaboration in MPP offers an engineering systems approach, a joint degree offered by three Portuguese universities, and collaborative teaching and research efforts between MIT and Portuguese faculty and students

A Novel Engineering Systems Approach for Bioengineering Education: the MIT-Portugal Collaboration

This paper discusses the importance of an engineering systems approach to international bioengineering education and how a new educational research program, the MIT-Portugal Program Bioengineering Systems focus area, aims to develop future global bioengineering leaders. The program, comprising both post-graduate advanced studies and doctoral programs, commences in September 2007. Several other international-collaborative educational and research programs—such as the Cambridge-MIT Institute, the Singapore MIT Alliance, and the Socrates/Erasmus “Erasmus Programme”—offer lessons learned in international collaboration. The MPP Bioengineering Systems program differs from these programs in several respects. The unique collaboration in MPP offers an engineering systems approach, a joint degree offered by three Portuguese universities, and collaborative teaching and research efforts between MIT and Portuguese faculty and students

Bio-inspired Systems for Carbon Dioxide Capture, Sequestration and Utilization

This chapter reviews the study and development of biological, enzymatic and bio-molecular systems for carbon dioxide capture and further sequestration or even utilization. Regardless of the interest on the use of the captured CO2 as C1 synthon on the manufacture of added-value compounds, there is a tremendous unbalance between the requirements of the contemporary society (leading to a massive production of carbon dioxide) and the framework of commercialization of the products from CO2 utilization. In this context, viable options are storage as a solid in the form of calcium or magnesium carbonate and conversion into other energetic frameworks. In addition, it is important to highlight that the conventional energy resources are progressively being replaced by renewable resources. While the change in energetic paradigm is not accomplished, systems that capture and convert carbon dioxide are highly sought. To this end, bio-inspired systems will be presented, starting from the use of compounds from the chiral pool, such as amino acids, saccharides and related bio-polymers, involved in the physical and chemical capture, sequestration and/or utilization of CO2. Additionally, enzymatic systems are presented in the context of sequestration of CO2 in the form of solid carbonates or even utilization of this C1 synthon in the preparation of fuels and commodity chemicals. Carbonic anhydrase is by far the most studied enzyme, as it catalyses the inter-conversion between CO2 and hydrogencarbonate in an effective mode. The biological option comprises the utilization of methanogens, acetogens and other organisms leading to the formation of added-value compounds. Most of the described systems are based on microbial electro-synthesis model and microbial carbon-capture cell prototypes

CO 2 + Methanol + Glycerol: Multiphase behaviour

The phase behaviour of the system CO2 + methanol + glycerol has been studied at low concentrations of this tri-alcohol. The synthetic method was implemented in a visual sapphire cell. New phase diagrams were obtained at temperatures of 313.15 and 333.15 K. Different methanol/glycerol molar ratios of 113, 50 and 30 were considered and its influence on phase behaviour accounted for. Pressures were varied from 6.03 to 11.44 MPa. A specific experiment is reported, starting from an initial volume of 4 mL of liquid mixture methanol + glycerol (methanol/glycerol molar ratio 30), where, with a stepwise addition of CO2, diverse fluid phase phenomena were detected, such as VLE, Critical Point, VLLE, VLLLE, LLE and LE

Chemoinformatic Approaches To Predict the Viscosities of Ionic Liquids and Ionic Liquid-Containing Systems

UID/QUI/50006/2019.Modelling, predicting, and understanding the factors influencing the viscosities of ionic liquids and related mixtures are sequentially checked in this work. The molecular maps of atom-level properties (MOLMAP codification system) is adapted for a straightforward inclusion of ionic liquids and mixtures containing ionic liquids. Random Forest models have been tested in this context and an optimal model was selected. The interpretability of the selected Random Forest model is highlighted with selected structural features that might contribute to identify low viscosities. The constructed model is able to recognize the influence of different structural variables, temperature, and pressure for a correct classification of the different systems. The codification and interpretation systems are highlighted in this work.authorsversionpublishe

CO2 + Methanol + Glycerol: Determination of the Compositions in VLLLE From a Synthetic Method-Based Experiment/Theoretical Procedure

The experimental synthetic-based method is a straightforward procedure to obtain a complete resolution of the phase behaviour of VLE of binary mixtures; however, it has limited applicability for multicomponent mixtures/multiphase phenomena. The analytical method is an alternative that offers a reasonable solution for complex configurations, however, the investment of time and resources is high. A straightforward alternative presented in this work consists on the application of the synthetic method allied to a theoretical procedure in order to obtain the composition of the existent phases in equilibrium in complex system’s configurations. The case study is a CO2 + methanol + glycerol mixture that at concrete conditions of global composition, pressure and temperature leads to VLLLE. The composition of each phase in equilibrium was determined using the Peng-Robinson EOS with Mathias-Klotz-Prausnitz mixing rule allied to a combination algorithm to find and check the suitable arrangement of derived compositions that respect the thermodynamic criteria of equilibria, balance of masses and order of densities. A single solution was obtained and discussed along the manuscript.authorsversionpublishe

A novel engineering systems approach for bioengineering education : the MIT-Portugal collaboration

This paper discusses the importance of an engineering systems approach to international bioengineering education and how a new educationalresearch program, the MIT-Portugal Program Bioengineering Systems focus area, aims to develop future global bioengineering leaders. The program, comprising both post-graduate advanced studies and doctoral programs, commences in September 2007. Several other international-collaborative educational and research programs—such as the Cambridge-MIT Institute, the Singapore MIT Alliance, and the Socrates/Erasmus “Erasmus Programme”—offer lessons learned in international collaboration. The MPP Bioengineering Systems program differs from these programs in several respects. The unique collaboration in MPP offers an engineering systems approach, a joint degree offered by three Portuguese universities, and collaborative teaching and research efforts between MIT and Portuguese faculty and students

Inovacao curricular na implementaco de meios alternativos de comunicacao em criancas com deficiencia neuromotora grave

info:eu-repo/semantics/publishedVersio

Recovery of antibiotics from fermentation broth using green solvents

Supercritical carbon dioxide and ionic liquids constitute some of possible environmentally friendly alternatives to the conventional organic solvents. Each of these solvents, nevertheless, presents its own disadvantages which comprise their widespread use and application. These shortcomings can probably be overcome by using combinations of these solvents at tuned process conditions. Here we present preliminary results of recovery of antibiotics from aqueous solutions by using ionic liquids and supercritical carbon dioxide. All selected antibiotics are natural (produced by fermentation) and of industrial importance such as penicillin G, erythromycin, tetracycline and chloramphenicol. Preliminary results indicate possibility of recovering these antibiotics from aqueous media through three stages. First, selection of hydrophobic ionic liquids with good solvent power towards each selected antibiotic molecules has been achieved. As a second step, study of liquid – liquid extraction of an antibiotic from aqueous solution has been performed by an appropriate ionic liquid. As a final step, recovery of antibiotics from ionic liquid medium has been performed by using supercritical carbon dioxide at different pressures and temperatures. Thus, the process design includes coupling aqueous solution – ionic liquid extraction, with: (1) high-pressure carbon-dioxide extraction, followed by crystallization by rapid expansion, or in situ precipitation by a supercritical anti-solvent effect