Proceedings of the Thirty-third Annual Biochemical Engineering Symposium

This series of Annual Biochemical Engineering Symposia was started in 1971 by Professor Larry E. Erickson of Kansas State University and Peter J. Reilly, then of the University of Nebraska-Lincoln. It is designed for graduate students and occasionally undergraduates and postdoctoral fellows to present the results of their research and directions of their future work to audiences not so familiar as those at their home institutions but not so seemingly intimidating as those at national professional meetings. It also serves as a vehicle for those engaged in similar lines of research to become acquainted with each other and with each other\u27s work. To that end, discussions both during the meeting. and at social events attached to it are encouraged. To improve students\u27 skills in writing articles, in general those that follow were first drafted by the students who presented the work reported in them. The 33 symposia have rotated among the University of Colorado, Boulder; Colorado State University; Iowa State University; Kansas State University; the University of Missouri, Columbia; the University of Nebraska-Lincoln; and the University of Oklahoma. This 33rd Annual Biochemical Engineering Symposium took place on April 24, 2004 at the University of Nebraska-Lincoln with Professor Michael M. Meagher as host. It should be noted that the 32 d Symposium was held on October 5, 2002. There was no symposium in 2003. Therefore symposium numbering is now in line with the starting year (1971 + 33 symposia = 2004 ). Fourteen papers were delivered orally at the symposium and there were a number of posters. These Proceedings present articles from nearly all the oral presentations and from several posters. Contents Novel Pentablock Copolymers as Non-Viral Vectors for Gene Therapy against Cancer - Ankit Agarwal, Robert Unfer, and Surya Mallapragada, Department of Chemical Engineering, Iowa State University, Ames, Iowa, USA 50011, Iowa Cancer Research Foundation, Urbandale, lA 50322 Lipase-Catalyzed Esterification of Geraniol in Ionic Liquid [bmim]PF6 - Donifan Barahona, Peter H. Pfromm, and Mary E. Rezac, Department of Chemical Engineering, Kansas State University, Manhattan, KS 66506 Conformational Analysis of Gossypol and Its Derivatives Using MM3 - Chase L. Beisel, Michael K. Dowd, and Peter J. Reilly, Department of Chemical Engineering, Iowa State University, Ames, lA 50011, Southern Regional Research Center, ARS, USDA, New Orleans, LA 70179 Production of Bacterial Cellulose by Acetobacter xylinum in Static Culture and Its Properties - Sasivimon Chittrakorn, Charles E. Walker, and Larry E. Erickson, Departments of Grain Science and Industry and Chemical Engineering, Kansas State University, Manhattan, KS 66506 A Better Global Resolution Function and a Novel Iterative Stochastic Search Method for Optimization of HPLC Separation - Yandi Dharmadi, and Ramon Gonzalez, Departments of Chemical Engineering and Food Science and Human Nutrition, Iowa State University, Ames, lA 50011 Synchrotron Fourier Transform Infrared Microspectroscopy as a Tool to Monitor the Fate of Organic Contaminants in Plants - Kenneth M. Dokken, Lawrence C. Davis, Larry E. Erickson, and Nebojsa Marinkovic, Departments of Biochemistry and Chemical Engineering, Kansas State University, Manhattan, KS 66506; Albert Einstein Center for Synchrotron Biosciences, Beamline U2B, National Synchrotron Light Source, Brookhaven National Laboratory, Upton, NY 11973 Ranque-Hilsch Vortex Tube Thermocycler for Fast DNA Amplification and Real-Time Optical Detection - Ryan J. Ebmeier, Scott E. Whitnel, Amitabha Sarkar, Michael Nelson, Nisha V. Padhye, George Gogos, and Hendrik J. Viljoen, Departments of Mechanical and Chemical Engineering, University of Nebraska-Lincoln, Lincoln, NE 68588, Megabase Research Products, 4711 Huntington Ave., Suite 2W, Lincoln, NE 68504 H-NMR Study of the Structure of C. antarctica Lipase Bin Hexane-Water Mixtures - Yvonne Hoffmann, Yu-Xi Gong, Om Prakash, Peter H. Pfromm, Mary E. Rezac, and Peter Czermak, Departments of Chemical Engineering and Biochemistry, Kansas State University, Manhattan, KS 66506; University of Applied Sciences Giessen, Giessen, Germany Remediation of Sites Contaminated by Oil Refinery Operations, S. Khaitan, S. Kalainesan, 75 L. E. Erickson, P. Kulakow, S. Martin, R. Karthikeyan, S. L. L. Hutchinson, and L. C. Davis, Department of Chemical Engineering, Department of Agronomy, Center for Hazardous Substance Research, Department of Biological and Agricultural Engineering, and Department of Biochemistry, Kansas State University, Manhattan, KS 66506 Biodegradation of Tertiary Butyl Mercaptan in Soil under Aerobic Conditions - S. Kalainesan, 85 L. E. Erickson, S. L. L. Hutchinson and R. Karthikeyan, Departments of Chemical Engineering and Biological and Agricultural Engineering, Kansas State University, Manhattan, KS 66506 Probing the Substrate Specificity of Streptomyces Phospholipase D by Automated Docking, Patrick D. McMullen, Christopher L. Aikens, and Peter J. Reilly, Department of Chemical Engineering, Iowa State University, Ames, lA 50011 On-Line Predictive Model for Cell Mass in Pichia pastorisFermentation Using Neural Networks, Sreenivasula Ramireddy and Michael M. Meagher, Department of Chemical Engineering, University of Nebraska-Lincoln, Lincoln, NE 68588 Toxicity of RDX on Germination of Arabidopsis thaliana - Sarah Rollo, Hangsik Moon, Murali Subramanian, David J. Oliver, and Jacqueline V. Shanks, Departments of Chemical Engineering and Genetics, Development and Cell Biologly, Iowa State University, Ames, lA 50011 Biodegradation of Tetrachloroethylene (PCE) in Soil and Groundwater - S. Santharam, J. lbbini, L. C. Davis, and L. E. Erickson, Departments of Chemical Engineering and Biochemistry, Kansas State University, Manhattan, KS 66506 Sorption of the Mal odorant, Tertiary Butyl Mercaptan, to Interior Surfaces - Aruna Suravajjala, Stacy L. Hutchinson, Larry E. Erickson, and Alok Bhandari, Departments of Civil Engineering, Biological and Agricultural Engineering, and Chemical Engineering, Kansas State University, Manhattan, KS 66506https://lib.dr.iastate.edu/bce_proceedings/1028/thumbnail.jp

Estudio teórico y aplicado del potencial de la espectrometría de movilidad iónica

Ion mobility spectrometry (IMS) is an analytical technique based on the separation of gaseous ions under the influence of an electric field through an inert gas atmosphere. Some of the main limitations of IMS, depending on the context, may be the limited quantification capacity of compounds in real samples since narrow linear quantification ranges are normally obtained; the low selectivity due to the low resolution power of this type of equipment; and the difficulty of unequivocally identifying compounds in real samples since the existing databases are not as up-to-date as for other technologies such as mass spectrometry (MS). Therefore, it is evident that there is a demand for more selective methodologies and that provide greater analyte detection and quantification capacity. With these premises, it can be said that the greatest current challenge of the IMS is to maximize the detection capacity of the technique in order to achieve the unambiguous identification of a high number of analytes. This challenge is currently utopian when working with complex samples. For this reason, the main motivation of this Doctoral Thesis was to seek solutions for the different challenges that the IMS currently faces in a theoretical and applied context. The basic objective of the research was to explore the potential of IMS by using theoretical and applied strategies to improve the detection and identification coverage of the analysis carried out with this technology. These new strategies were applied throughout the main steps of the analytical process and allowed improving basic analytical features such as the selectivity and sensitivity of optimized analysis methods and their detection capacity. The achievement of this basic objective leaded to analysis methods of standards and real samples, such as explosives, drugs, soil, rosemary plant, olives and mainly different types of olive oils. This basic objective was divided into three general objectives according to the different research topics to address in this Doctoral Thesis: a) To take benefits derived from the study of theoretical aspects of IMS for improving the interpretation of IMS spectra and from the use of additional features such as structural information to enhance qualitative analysis; b) To develop approaches to improve the detection and identification capacity in IMS analysis; and c) To exploit the opportunities of gas chromatography (GC)-IMS and IMS devices for food analysis as an expanding application area in IMS based on untargeted analysis methods. In this context, the Thesis has included the following studies: (i) To study about the fundamentals of the formation of product ions through the modeling of ions stability using ab initio computations to math these results with the spectral patterns and structure of ions [1]. (ii) To explore the fragmentation of ions using an external electric field and the potential of the extra information of these fragments to enhance the rates of categorization by chemical class using neural networks [2]. (iii) To explore a thermal desorption (TD)-IMS device to obtain spectral fingerprints of Cannabis herbal samples, with and without pretreatment for rapid assignment to their different chemotypes by using principal component análisis (PCA) and linear discriminant analysis (LDA) [3]. (iv) To achieve the selectivity in response to trinitrotoluene (TNT) through reactive removal of interfering ions following mobility isolation using a tandem IMS with reactive stage as detection system [4]. (v) To develop a pioneer online coupling of supercritical fluid extraction (SFE) as sample introduction system (SIS) prior IMS using a column filled with Tenax TA material as sorbent trap to coupled both devices to improve analytical properties such as sensitivity and selectivity of future IMS methods [5]. (vi) To carry out a bibliographical study which gather and critically discuss recent publications related to analytical techniques to distinguish olive oils according to their quality as extra virgin (EVOO), virgin (VOO) or lampante (LOO) [6]. (vii) To investigate and compare different chemometric approaches for olive oil classification as EVOO, VOO or LOO using GC-IMS to get the most robust model over time [7]. (viii) To evaluate the combination of the results of orthogonal instrumental techniques to differentiate EVOO, VOO or LOO to imitate the expert panels [8]. (ix) To analyze olive and olive oil samples according with their production system to classify them as organic or conventional using ultraviolet (UV)-IMS, GC-IMS, GC-MS and/or capillary electrophoresis (CE)-UV [9].La espectrometría de movilidad iónica (IMS en inglés) es una técnica analítica que se basa en la separación de iones gaseosos bajo la influencia de un campo eléctrico a través de una atmósfera de gas inerte. Algunas de las principales limitaciones de la IMS, dependiendo del contexto, pueden ser la limitada capacidad de cuantificación de compuestos en muestras reales ya que se obtienen normalmente rangos lineales de cuantificación muy estrechos; la escasa selectividad debido al bajo poder de resolución de este tipo de equipos; y la dificultad de identificación de forma inequívoca de compuestos en muestras reales ya que las bases de datos existentes no están tan actualizadas como para otras tecnologías como la espectrometría de masas (MS en inglés). Por tanto, resulta evidente que existe una demanda de metodologías más selectivas y que proporcionen mayor capacidad de detección y cuantificación de analitos. Con estas premisas, se puede decir que el mayor reto actual de la IMS es maximizar la capacidad de detección de la técnica con el fin de conseguir la identificación inequívoca de un alto número de analitos. Este reto es actualmente utópico cuando se trabaja con muestras complejas. Por ello, la principal motivación de esta Tesis Doctoral fue buscar soluciones para los distintos retos a los que se enfrenta actualmente la IMS en un contexto teórico y aplicado. El objetivo básico de la investigación fue explorar el potencial de la IMS mediante el uso de estrategias teóricas y aplicadas para mejorar la capacidad de detección e identificación de los análisis realizados con esta tecnología. Estas nuevas estrategias se aplicaron a lo largo de las etapas principales del proceso analítico y permitieron mejorar características analíticas básicas, como la selectividad y la sensibilidad, de los métodos de análisis optimizados y su capacidad de detección. El logro de este objetivo básico condujo a métodos de análisis de estándares y muestras reales, como explosivos, drogas, suelo, plantas de romero, aceitunas y principalmente diferentes tipos de aceites de oliva. Este objetivo básico se dividió en tres objetivos generales de acuerdo con los diferentes temas de investigación para abordar en esta Tesis Doctoral: a) aprovechar los beneficios derivados del estudio de los aspectos teóricos de la IMS para mejorar la interpretación de los espectros de IMS y del uso de características adicionales como información estructural para mejorar el análisis cualitativo; b) desarrollar herramientas para mejorar la capacidad de detección e identificación en los análisis de IMS; y c) aprovechar las oportunidades de los instrumentos de cromatografía de gases (GC en inglés)-IMS e IMS para el análisis de alimentos como un área de aplicación en expansión en IMS basado en métodos de análisis no dirigidos. En este contexto, la Tesis ha incluido los siguientes estudios: (i) Estudiar los fundamentos de la formación de iones producto a través del modelado computacional de la estabilidad de los iones utilizando cálculos ab initio para combinarlos con los patrones espectrales y la estructura de los iones [1]. (ii) Explorar la fragmentación de iones utilizando un campo eléctrico externo y el potencial de la información adicional de estos fragmentos para mejorar las tasas de categorización por clase química utilizando redes neuronales [2]. (iii) Explorar un equipo de desorción térmica (TD en inglés)-IMS para obtener huellas espectrales de muestras de plantas de cannabis, con y sin pretratamiento, para la rápida asignación de los diferentes quimiotipos mediante análisis de componentes principales (PCA en inglés) y análisis discriminante lineal (LDA en inglés) [3]. (iv) Lograr la respuesta selectiva del trinitrotolueno (TNT en inglés) a través de la eliminación con etapa reactiva de iones interferentes usando el aislamiento de iones con un IMS en tándem con etapa reactiva como sistema de detección [4]. (v) Desarrollar un acoplamiento on-line pionero de la extracción con fluidos supercríticos (SFE en inglés) como sistema de introducción de muestra previo a la IMS utilizando una columna rellena con el material Tenax TA como trampa sorbente para acoplar ambos dispositivos para mejorar propiedades analíticas como la sensibilidad y la selectividad de futuros métodos IMS [5]. (vi) Realizar un estudio bibliográfico que reúna y discuta críticamente las publicaciones recientes relacionadas con técnicas analíticas para distinguir los aceites de oliva según su calidad como virgen extra (AOVE), virgen (AOV) o lampante (AOL) [6]. (vii) Investigar y comparar diferentes estrategias quimiométricas para la clasificación del aceite de oliva como AOVE, AOV o AOL utilizando la GC-IMS para obtener el modelo más robusto con el tiempo [7]. (viii) Evaluar la combinación de los resultados de técnicas instrumentales ortogonales para diferenciar AOVE, AOV o AOL para imitar los paneles de expertos [8]. (ix) Analizar muestras de aceitunas y aceite de oliva de acuerdo con su sistema de producción para clasificarlas como ecológicas o convencionales usando ultravioleta (UV)-IMS, GC-IMS, GC-MS y/o electroforesis capilar (CE en inglés)- UV [9]

The prediction of chemosensory effects of volatile organic compounds in humans

An introduction to indoor air pollution is given, and the chemosensory effects in humans of volatile organic compounds (VOCs), singly and in binary mixtures, are described, together with the bioassays already developed to quantify the effects of VOCs. The need for predictive models that can take over the bioassays is emphasised. Attention is drawn to the establishment of mathematical models to predict the chemosensory effects of VOCs in humans. Nasal pungency threshold (NPT), eye irritation threshold (EIT) and odour detection threshold (ODT) values are available for a series of VOCs that cover a large range of solute properties. Each of these sets of biological data are regressed against the corresponding solute descriptors, E, S, A, B and L to obtain quantitative structure activity relationships (QSARs) for log(l/NPT), log(l/ODT) and log(l/EIT) taking on the form: LogSP = c + e.E + s.S + a.A + b.B + l.L The availability of solute descriptors is investigated. It is shown that solute descriptors, E an excess molar refraction, S the solute dipolarity/polarizability, A the solute overall hydrogen-bond acidity, B the solute overall hydrogen-bond basicity and L the logarithmic value of the solute Ostwald solubility coefficient in hexadecane at 298K, can be obtained through the use of various thermodynamic measurements. In this way descriptors for some 300 solutes have been obtained. A headspace gas chromatographic method is also devised to determine the 1:1 complexation constant, K, between hydrogen bond donors and hydrogen bond acceptors in octan-1-ol. The 30 complexation constants measured are then correlated with α2H*, β2H, a combination of the solute 1:1 hydrogen bond acidity and basicity, respectively, to give: Log K1:1 = 2.950. α2H*β2H - 0.74

Recent Developments in Identification of Genuine Odor- and Taste-Active Compounds in Foods

Both aroma and taste are important quality criteria for food products, and they have a great influence on our consumption behaviours. In recent years, a significant increase in the number of studies related to the identification of the characteristic odor- and taste-active compounds of particular foods has been observed.In this book, you can find nine valuable scientific contributions, which deal with the more recent analytical developments for the identification of some compounds responsible for odor and taste in foods such as ham, beer, strawberry, Amontillado sherry wine and others, in order to authenticate them or evaluate the effect of different techniques or making stages on their aroma and taste

Synthesis of Biodiesel from rubber seed oil for internal compression ignition engine

ABSTRACT Biodiesel has been identified as a good complement and plausible replacement of fossil diesel because of the overwhelming characteristic properties similar to fossil diesel in addition to its good lubricity, biodegradability, non-toxicity and eco-friendliness when used in diesel engines. The production of biodiesel from edible vegetable oils competes with food sources, thereby resulting in high cost of food and biodiesel. Studies have shown that rubber seed contains 35 45 % oil, which portrays a better competitor to other non-edible oil bearing plants in biodiesel production. In this study, non-edible vegetable oils from underutilized Nigerian NIG800 clonal rubber seeds were extracted from 0.5 mm kernel particle size using n-hexane as solvent to obtain a yield of 43 wt.% over an extraction time of 1 h. The oil was characterized for fatty acids by using gas chromatography-mass spectrometry (GC-MS), and for structural properties by Fourier transform-infrared (FT-IR) and nuclear magnetic resonance (NMR) analyses. The optimization of the process conditions of the vegetable oil extraction was evaluated using response surface methodology (RSM) and artificial neural network (ANN) techniques both of which, were based on a statistically designed experimentation via the Box-Behnken design (BBD). A three-level, three-factor BBD was employed using rubber seed powder (X1), volume of n-hexane (X2) and extraction time (X3) as process variables. The RSM model predicted optimal oil yield of 42.98 wt. % at conditions of X1 (60 g), X2 (250 mL) and X3 (45 min) and experimentally validated as 42.64 wt. %. The ANN model predicted optimal oil yield of 43 wt. % at conditions of X1 (40 g), X2 (202 mL) and X3 (49.99 min) and validated as 42.96 wt. %. Both models were effective in describing the parametric effect of the considered operating variables on the extraction of oil from the rubber seeds. On further examinations of the potentials of the vegetable oil, the kinetics of thermo-oxidative degradation of the oil was investigated. The kinetics produced a first-order reaction, with activation energy of 13.07 kJ/mol within the temperature range of 100 250 oC. In a bid to attain enhanced yield of biodiesel produced via heterogeneous catalysis, coupled with the carbonaceous potentials of the pericarp and mesocarp of rubber seed shell casing as a suitable catalytic material, the rubber seed shells (RSS) were used to develop a heterogeneous catalyst. RSS was washed 3 4 times with hot distilled water, dried at 110 oC for 5 h, ground to powder, and calcined at 800 oC at a heating rate of 10 oC/min as a catalyst and analyzed for thermal, structural, and textural properties using thermogravimetric analyzer, x-ray diffractometer, and nitrogen adsorption/desorption analyzer, respectively. The catalyst was further analyzed for elemental compositions and surface morphology by x-ray fluorescence and scanning electron microscopy, respectively. The catalyst was then applied in biodiesel production from rubber seed oil. A central composite design (CCD) was employed together with RSM and ANN to obtain optimal conditions of the process variables consisting of reaction time, methanol/oil ratio, and catalyst loading on biodiesel yield. The optimum conditions obtained using RSM were as follows: reaction time (60 min), methanol/oil ratio (0.20 vol/vol), and catalyst loading (2.5 g) with biodiesel yield of 83.11% which was validated experimentally as 83.06 0.013%. Whereas, those obtained via ANN were reaction time (56.7 min), methanol/oil ratio (0.21 vol/vol), and catalyst loading (2.2 g) with a biodiesel yield of 85.07%, which was validated experimentally as 85.03 0.013%. The characterized biodiesel complied with ASTM D 6751 and EN 14214 biodiesel standards and was used in modern diesel test engine without technical modifications. Though the produced biodiesel has a lower energy content compared with conventional diesel fuel, in all the cases of blends considered, the optimal engine speed for higher performance and lower emissions was observed at 2500 rpm. In this study, the B20 blend has best engine performance with a lower emission profile, and was closely followed by B50 blend.EM201

Development of organogels for chocolate spreads application

Orientador: Ana Paula Badan RibeiroTese (doutorado) - Universidade Estadual de Campinas, Faculdade de Engenharia de AlimentosResumo: Nos últimos anos, alguns avanços na estruturação das bases lipídicas permitiram uma influência direta na modificação de propriedades de óleos e gorduras para aplicação em produtos alimentícios. Os mecanismos estruturantes das bases lipídicas podem ser classificados como convencionais ou não convencionais. Mecanismos não convencionais trazem a tecnologia de organogéis como uma tendência, que consiste no uso de agentes de auto-montagem para reter o óleo líquido, resultando em uma rede de gel estruturada. Questões controversas sobre o papel dos ácidos graxos trans e saturados nos alimentos levaram a mudanças progressivas na legislação de vários países para incluir mais informações para os consumidores. Neste contexto, os organogéis têm sido indicados como uma alternativa viável para a obtenção de gorduras semi-sólidas com reduzido teor de ácidos graxos saturados (AGS) e propriedades compatíveis para aplicação em alimentos. O objetivo desta tese de doutorado foi apresentar os estudos que abordam os organogéis lipídicos como uma alternativa para a aplicação de alimentos, caracterizar os spreads de chocolate comerciais e suas respectivas fases lipídicas, visando estratégias de reformulação dessa categoria de produto, além da caracterização físico-química de estruturantes de grau alimentício com potencial uso no desenvolvimento de organogéis, avaliar o efeito de estruturantes de grau alimentício isoladamente, em misturas binárias, ternárias ou mais, em diferentes concentrações, sobre a formação de organogéis de óleo de girassol alto oleico e produzir spreads de chocolate com redução do teor de AGS. Os spreads de chocolate comerciais analisados neste estudo mostraram estabilidade, uma vez que não houve exsudação de óleo líquido durante o período de estabilização, no entanto, eles poderiam apresentar menores níveis de AGS para atender a demanda de consumidores que buscam alimentos mais saudáveis. Todos os estruturantes apresentaram propriedades semelhantes, como alta concentração de ácidos graxos saturados, alto teor de sólidos na temperatura analisada, baixo tempo de indução de cristalização, alta resistência térmica, bem como parâmetros uniformes quanto à morfologia e dimensões cristalinas. Os organogéis analisados são bases lipídicas com potencial para serem usados como substitutos de gordura em processos industriais, para atender uma demanda de consumidores que buscam por alimentos mais saudáveis. Os spreads de chocolate com organogel mostraram alta estabilidade, indicando que o uso de organogéis como substituto de bases lipídicas convencionais em spreads de chocolate foi eficiente, uma vez que apresentaram comportamento similar ao padrão produzido com óleo de palma e redução de AGS variando entre 69,79 a 76,04%. Dessa forma, é possível produzir um produto de qualidade utilizando baixa concentração de estruturante e reduzindo o teor de AGSAbstract: In recent years, some advances in the structuring of lipid bases have allowed a direct influence on the modification of properties of oils and fats for application in food products. The structuring mechanisms of the lipid bases can be classified as conventional or unconventional. Unconventional mechanisms bring organogel technology as a trend, which is the use of self-assembling agents to retain liquid oil, resulting in a structured gel network. Controversial questions about the role of trans and saturated fatty acids in food have led to progressive changes in legislation in several countries to include more information for consumers. In this context, organogels have been indicated as a viable alternative to obtain low saturated fatty acid (SFA) semisolid fats and compatible properties for food application. The aim of this doctoral dissertation was to present the studies that approach lipid organogels as an alternative for food application, to characterize the commercial chocolate spreads and their respective lipid phases, aiming at strategies of reformulation of this product category, besides the physical-characterization. Chemistry of food grade structurants with potential use in organogel development, to evaluate the effect of food grade structurants alone, in binary, ternary or more mixtures, at different concentrations, on the formation of high oleic sunflower oil organogels and produce chocolate spreads with reduced SFA content. The commercial chocolate spreads analyzed in this study showed stability as there was no liquid oil exudation during the stabilization period; however, they could have lower levels of SFA to meet the demand of consumers seeking healthier foods. All structurants had similar properties, such as high concentration of saturated fatty acids, high solids content at the analyzed temperature, short crystallization induction time, high thermal resistance, as well as uniform morphological parameters and crystalline dimensions. The analyzed organogels are lipid bases with potential to be used as fat substitutes in industrial processes, to meet a demand of consumers who are looking for healthier foods. The organogel chocolate spreads showed high stability, indicating that the use of organogels as a substitute for conventional lipid bases in chocolate spreads was efficient, since they presented similar behavior to the palm oil pattern and reduction of SFA ranging from 69.79 to 76.04%. Thus, it is possible to produce a quality product using low concentration of structurant and reducing the SFA contentDoutoradoTecnologia de AlimentosDoutora em Tecnologia de AlimentosCAPE

Artificial intelligence and chemical kinetics enabled property-oriented fuel design for internal combustion engine

Fuel Genome Project aims at addressing the forward problem of fuel property prediction and the inverse problems of molecule design, retrosynthesis and reaction condition prediction. This work primarily addresses the forward problem by integrating feature engineering theory, artificial intelligence (AI) technologies, gas-phase chemical kinetics. Group contribution method (GCM) is utilized to establish the GCM-UOB (University of Birmingham) 1.0 system with 22 molecular descriptors and the surrogate formulation is to minimize the difference of functional group fragments between target fuel and surrogate. The improved QSPR (quantitative structure–activity relationship)-UOB 2.0 system with 32 molecular features couples with machine learning (ML) algorithms to establish the regression models for fuel ignition quality prediction. QSPR-UOB 3.0 scheme expands to 42 molecular descriptors to improve the molecular resolution of aromatics and specific fuel types. The obtained structural features combining with ML algorithms enable to predict 15 physicochemical properties with high fidelity and efficiency. In addition to the technical route of ML-QSPR models, another route of deep learning-convolution neural network (DL-CNN) is proposed for property prediction and yield sooting index (YSI) is taken as a case study. The predicted accuracy of DL-CNN is inferior to the ML-QSPR model at its current status, but its benefit of automated feature extraction and rapid advance in classification problem make it a promising solution for regression problem. A high-throughput fuel screening is performed to identify the molecules with desired properties for both spark ignition (SI) and compression ignition (CI) engines which contains the Tier 1 physicochemical properties screening (based on the ML-QSPR models) and Tier 2 chemical kinetic screening (based on the detailed chemical mechanisms). Polyoxymethylene dimethyl ether 3 (PODE3) and diethoxymethane (DEM) are promising carbon-neutral fuels for CI engines and they are recommended by the virtual screening results. Their ignition delay time, laminar flame speed and dominant reactions of PODE3 and DEM are examined by chemical kinetics and a new DEM mechanism including both low and high-temperature reactions is constructed. Concluding remarks and research prospects are summarized in the final section