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- Modelling the kinetics of supercritical CO2 extraction of biomassPublication . R. M. Filipe; Coelho, Jose; Robalo, Maria Paula; Cholakov, Georgi; Stateva, R. P.This work addresses the modelling and simulation of the kinetics of CO2 supercritical extraction of oils from biomass. Experimental and simulation results from different matrices and models are presented. gPROMS Model Builder is used to find solutions to three different models applied to study the extraction of three different volatile oils from aromatic plants (coriander, fennel and savoury), and from a bioresidue, industrial grape seeds. The supercritical extraction experiments performed at different temperature, pressure and flow rate conditions provide the data to the modelling studies and for model parameter estimation. The qualitative and quantitative agreement between the experimental and simulated extraction profiles in terms of yields was good for the cases investigated.
- Multi-scale modelling and simulation of Ca-looping cycle process for CO2 post-combustion capturePublication . Pinheiro, Carla; Filipe, Rui; Torres, Miguel Abreu; Silva, João; Matos, Henrique A.The present work focuses on one of the more promising new post-combustion technologies using calcium-based materials, known as the “Ca-looping cycle” process, which endeavors to scrub CO2 from flue gases and syngases by using natural lime-based sorbents and which appears to potentially offer limited CO2 capture costs. So, the major driving force is to improve overall efficiency, reduce the cost, and minimize adverse environmental impacts of post-combustion Ca-looping cycle CO2 capture, as compared to more conventional technologies (e.g., amine-based solvent scrubbing). There is a large energy penalty with amine scrubbing, the closest to market technology. The main objective of this work is to develop a first principles model to simulate different natural sorbents looping cycle performance in a fixed bed reactor laboratory scale system. A rigorous non-linear dynamic model of the looping cycle process was developed in gPROMS, based on the multiscale concept. The multiscale modeling is an emerging technique, where the characteristic length for each phenomena that occurs is taken into consideration, leading to a set of submodels with different scale lengths. These submodels when coupled together allow the simulation of a macrosystem (Hangos and Cameron, 2001). After the identification of the characteristic dimensions involved in the models, the first step is the development of a single particle model, which takes into account the energy and material transport, undergoing reactions (carbonation and calcination) and structural changes inside the particle. The material and heat transport inside the particle take into account the structural changes. Detailed models of single particle undergoing cycles of calcination and carbonation are developed. An improved decay approach is introduced in the model for those sorbents exhibiting carbonation decay with the number of cycles. The experimental characterization of the samples gave vital information on the physicochemical changes occurring during testing that need to be described in the model in the carbonation decay function. The conversion decay does not only depend on the number of cycles, but also on the conditions of the previous cycles, temperature, pressure, gas phase composition and characteristics of the material used for the carbonation. Model parameters are estimated from experimental results obtained for different sorbents tested (Santos et al., 2012)(Pinheiro et al., 2016). Several simulations for different sorbents and operating conditions were performed and the model was validated with experimental data obtained in a fixed bed reactor. It was also important to ensure that the model is numerically stable within a large range of values.
- A strategy to extend reactive distillation column performance under catalyst deactivationPublication . Filipe, Rui; Matos, Henrique A.; Novais, Augusto Q.This work addresses the effects of catalyst deactivation and investigates methods to reduce their impact on the reactive distillation columns performance. The use of variable feed quality and reboil ratio are investigated using a rigorous dynamic model developed in gPROMS and applied to an illustrative example, i.e., the olefin metathesis system, wherein 2-pentene reacts to form 2-butene and 3-hexene. Three designs and different strategies on column energy supply to tackle catalyst deactivation are investigated and the results compared.