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Publications – PSE-Lab @ Politecnico di Milano https://pselab.chem.polimi.it the "Process Systems Engineering Laboratory" website Wed, 06 Mar 2024 09:07:00 +0000 en-US hourly 1 https://wordpress.org/?v=6.5.14 https://pselab.chem.polimi.it/wp-content/uploads/2014/04/cropped-Logo-PSE-150x150.png Publications – PSE-Lab @ Politecnico di Milano https://pselab.chem.polimi.it 32 32 Towards the decarbonization of ammonia synthesis – A techno-economic assessment of hybrid-green process alternatives https://pselab.chem.polimi.it/pubblicazione/towards-the-decarbonization-of-ammonia-synthesis-a-techno-economic-assessment-of-hybrid-green-process-alternatives/ Wed, 06 Mar 2024 09:06:14 +0000 https://pselab.chem.polimi.it/?post_type=pubblicazione&p=5605 AUTHORS: Andrea Isella, Raffaele Ostuni, Davide Manca

ABSTRACT: This paper analyzes the retrofitting of a conventional, “gray” ammonia plant for its partial decarbonization. Specifically, the retrofitting involves the hybridization of the process by providing a certain amount of green hydrogen (i.e. by water electrolysis) for the ammonia synthesis to reduce the demand for the original gray hydrogen route (i.e. by fossil-based steam reforming) and consequently reduce CO2 emissions. As such green hydrogen is produced through an electrolyzer that consumes renewable electric energy, two design configurations are considered: (Option I) the supply of clean electricity from renewable sources; (Option II) the generation of clean electricity by an in-house photovoltaic power plant. Once having analyzed the advantages and limitations of the hybrid plant layouts, the ammonia production costs achieved by the three simulated plants (i.e. the reference “gray” plant and the two hybrid alternatives) are estimated by considering the United States (USA) and European Union (EU) market quotations in 2022 and previsions for 2030 and 2050. The main outcomes are that (i) hybrid-green ammonia proves to be a feasible, environmentally friendly retrofitting option for the ammonia production industry, showing production costs that are no more than 36% higher than gray ammonia; and (ii) Option I achieves better cost-effectiveness than Option II in the USA, while the opposite happens in the EU. Specifically, the resulting 10%-green-on-average hybrid-green ammonia production costs range between +0.3% (EU-2022) and +30.8% (USA-2022) for Option I, and between −1.3% (EU-2022) and +35.3% (USA-2022) for Option II, compared to the reference gray ammonia plant. (iii) Lastly, the projected (i.e. in 2030 and 2050) CO2 avoidance costs associated with hybrid-green ammonia configurations exceed 400 USD/tCO2 in the USA and 500 USD/tCO2 in the EU.

DOI: 10.1016/j.cej.2024.150132

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Optimal dosing of thyroid hormones in hypothyroid patients with an individualized compartmental model https://pselab.chem.polimi.it/pubblicazione/optimal-dosing-of-thyroid-hormones-in-hypothyroid-patients-with-an-individualized-compartmental-model/ Fri, 21 Jul 2023 08:14:57 +0000 https://pselab.chem.polimi.it/?post_type=pubblicazione&p=5553 AUTHORS: Davide Manca, Federico Appiani, Giovanni Colombo

ABSTRACT: Recent years have seen a growing interest in studying new methods to predict the correct dose of levothyroxine (LT4) that is used as a synthetic drug for hypothyroidism treatment and supplements/substitutes the T4 hormone secreted by the healthy thyroid. The paper proposes a quantitative procedure for the optimal administration of LT4 through a model-based approach dependent on some individualized parameters of the patient to free the endocrinologist from the current rough guesses of LT4 dosage. A dedicated algorithm receives as input data the patient features along with the major indicator of thyroid status, i.e. the serum concentration of TSH, the thyroid-stimulating hormone. Then the procedure calculates the Residual Thyroid Function (RTF), which quantifies the thyroid efficiency status, and eventually the optimal LT4 dose. As a complement to the quantitative models available in the scientific literature, we also take into account the age of the patient to determine the optimal dose that can avoid any suboptimal prescriptions regarding hypothyroidism diagnosis for both young and elderly individuals.

DOI: 10.1016/B978-0-443-15274-0.50420-0

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Decarbonization of gray ammonia production through the Allam power cycle: a techno-economic assessment and optimization https://pselab.chem.polimi.it/pubblicazione/decarbonization-of-gray-ammonia-production-through-the-allam-power-cycle-a-techno-economic-assessment-and-optimization/ Fri, 21 Jul 2023 08:02:45 +0000 https://pselab.chem.polimi.it/?post_type=pubblicazione&p=5550 AUTHORS: Andrea Isella, Mattia Forina, Mario Spagna, Davide Manca

ABSTRACT: Ammonia is one of the leading products of the chemical industry worldwide. In addition, its manufacturing is significantly both energy- and emissions-intensive. As ammonia production is heavily based on fossil fuels, its synthesis integration with the Allam power cycle is a promising technology that can lead to substantial decarbonization of the whole process and an important abatement of the electrical energy costs (and indirect emissions). The Allam cycle is a system for high-efficiency power generation with supercritical CO2 working fluid. Its integration into conventional ammonia plants allows for simultaneously producing electricity, water, and pipeline-ready carbon dioxide. An original, improved layout of a gray ammonia plant combined with the Allam power cycle is simulated to run a techno-economic assessment of the process and detect the optimal operating conditions that improve its economic and environmental sustainability.

DOI: 10.1016/B978-0-443-15274-0.50405-4

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Gray and hybrid green ammonia price sensitivity to market fluctuations: the Russia-Ukraine war case https://pselab.chem.polimi.it/pubblicazione/gray-and-hybrid-green-ammonia-price-sensitivity-to-market-fluctuations-the-russia-ukraine-war-case/ Fri, 21 Jul 2023 08:00:26 +0000 https://pselab.chem.polimi.it/?post_type=pubblicazione&p=5548 AUTHORS: Andrea Isella, Alberto Lista, Gabriele Colombo, Raffaele Ostuni, Davide Manca

ABSTRACT: Ammonia synthesis is the biggest emitter of carbon dioxide among chemical processes. Emission regulations will become even stricter over the coming decades and call for innovative sustainable pathways to meet the decarbonization targets. An answer to such a transition may be retrofitting (i.e. hybridization) the existing plants by implementing low- or zero-emission technologies. One of the most promising retrofits is introducing green hydrogen from electrolyzers into the synthesis loop. This paper compares the operational expenditures (OPEX) of a conventional gray ammonia plant and a 10%-decarbonized electrolysis-based hybrid-green ammonia plant. The OPEX terms depend primarily on natural gas costs, renewable electric energy prices, and carbon tax values. Specifically, hybrid-green ammonia proves to be competitive at current EU natural gas quotations, which have increased more than five-fold since the first semester of 2021 due to the ongoing Russia-Ukraine war.

DOI: 10.1016/B978-0-443-15274-0.50364-4

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GHG Emissions by (Petro)Chemical Processes and Decarbonization Priorities—A Review https://pselab.chem.polimi.it/pubblicazione/ghg-emissions-by-petrochemical-processes-and-decarbonization-priorities-a-review/ Thu, 13 Oct 2022 19:29:48 +0000 https://pselab.chem.polimi.it/?post_type=pubblicazione&p=5389 AUTHORS: Andrea Isella, Davide Manca

ABSTRACT: Global warming is becoming an increasing issue, and greenhouse gas (GHG) emissions represent the engine of such a phenomenon. This review aims to identify the origin of GHG emissions and focus in detail on the ones related to (petro)chemical industries. The industrial sector is the primary GHG emitter among all the other anthropogenic sources. The chemical industry is the first in charge of that (having accounted for about 6.5% of the global GHG emissions in 2018). Thought-provoking data such as yearly productivities and emission factors related to the predominant chemicals prompt the reader to acquire a sense of the critical activities responsible for carbon-intensive emissions, which should be the first to be decarbonized. Specifically, ammonia synthesis and steam cracking resulted in the most polluting processes of the chemical industry, being responsible for the release of about 440 and 228 Mt-CO2,eq/y, respectively, in 2020. The same approach also applies to oil refining. Due to the massive amounts of oil barrels produced daily, oil refining is a key player in industrial GHG emissions (about 3% of the global emissions in 2018). Indeed, in 2020, refineries emitted nearly 1313 Mt-CO2,eq/y.

LINK: https://www.mdpi.com/1996-1073/15/20/7560

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A minimal physiologically based pharmacokinetic model for high‑dose methotrexate https://pselab.chem.polimi.it/pubblicazione/a-minimal-physiologically-based-pharmacokinetic-model-for-high%e2%80%91dose-methotrexate/ Tue, 15 Jun 2021 17:49:20 +0000 https://pselab.chem.polimi.it/?post_type=pubblicazione&p=5193 Abstract Purpose High-dose methotrexate (HDMTX) is administered for the treatment of a variety of malignant tumors. Wide intra- and inter-individual variabilities characterize the pharmacokinetics of MTX, which is mostly excreted renally. HDMTX dosages are prescribed as a function of body surface area whereas dose adjustments depending on renal function are not well defined. We develop a population pharmacokinetic model with a physiological description of renal excretion as the basis for clinical tools able to suggest model-informed dosages and support therapeutic monitoring. Methods This article presents a minimal physiologically based pharmacokinetic (PBPK) model for HDMTX, which specifically accounts for individual characteristics such as body weight, height, gender, age, hematocrit, and serum creatinine to provide individualized predictions. The model supplies a detailed and mechanistic description of capillary and cellular exchanges between plasma, interstitial fluid, and intracellular fluid compartments, and focuses on an individualized description of renal excretion. Results The minimal PBPK model is identified and validated with a literature dataset based on Chinese patients suffering from primary central nervous system lymphoma. A comparison with a pharmacokinetic model from the literature suggests that the proposed model provides improved predictions. Remarkably, the model does not present any significant bias in a wide range of degrees of renal function. Conclusion Results show that model predictions can capture the wide intra- and inter-individual variability of HDMTX, and highlight the role played by the individual degree of renal function. The proposed model can be the basis for the development of clinical decision-support systems for individualized dosages and therapeutic monitoring. Keywords: Methotrexate · HDMTX · Pharmacokinetics · Minimal PBPK · Renal function ]]> A physiologically-based diffusion-compartment model for transdermal administration – The melatonin case study https://pselab.chem.polimi.it/pubblicazione/a-physiologically-based-diffusion-compartment-model-for-transdermal-administration-the-melatonin-case-study/ Tue, 10 Apr 2018 17:04:16 +0000 http://pselab.chem.polimi.it/?post_type=pubblicazione&p=3283 ABSTRACT: There is a significant hype in the medical sector for the transdermal administration of drugs as it allows achieving a combination of multiple advantages: non-invasive procedure, pain avoidance, no first-pass hepatic metabolism, and induction of sustained plasma levels. This paper proposes a model for the study and prediction of drug transport through skin and the following distribution to human body. This is achieved by an innovative combination of the physiologically-based compartmental approach with Fick’s laws of diffusion. The skin model features three strata: stratum corneum, viable epidermis, and dermis, which have a major impact on the absorption, distribution, and metabolism of transdermal drugs. The combined model accounts for skin transport via diffusion equations, and absorption and distribution in the rest of the body (i.e. organs/tissues) via material balances on homogeneous compartments. Experimental data of transdermal melatonin allow validation. Main applications are optimization of the dosage and study of skin transport.

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A physiologically based model for tramadol pharmacokinetics in horses https://pselab.chem.polimi.it/pubblicazione/a-physiologically-based-model-for-tramadol-pharmacokinetics-in-horses/ Tue, 10 Apr 2018 16:58:09 +0000 http://pselab.chem.polimi.it/?post_type=pubblicazione&p=3282 ABSTRACT: This work proposes an application of a minimal complexity physiologically based pharmacokinetic model to predict tramadol concentration vs time profiles in horses. Tramadol is an opioid analgesic also used for veterinary treatments. Researchers and medical doctors can profit from the application of mathematical models as supporting tools to optimize the pharmacological treatment of animal species. The proposed model is based on physiology but adopts the minimal compartmental architecture necessary to describe the experimental data. The model features a system of ordinary differential equations, where most of the model parameters are either assigned or individualized for a given horse, using literature data and correlations. Conversely, residual parameters, whose value is unknown, are regressed exploiting experimental data. The model proved capable of simulating pharmacokinetic profiles with accuracy. In addition, it provides further insights on un‐observable tramadol data, as for instance tramadol concentration in the liver or hepatic metabolism and renal excretion extent.

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Definition and validation of a patient-individualized physiologically-based pharmacokinetic model https://pselab.chem.polimi.it/pubblicazione/definition-and-validation-of-a-patient-individualizedphysiologically-based-pharmacokinetic-model/ Thu, 12 Nov 2015 08:40:36 +0000 http://pselab.chem.polimi.it/?post_type=pubblicazione&p=2747 Pharmacokinetic modeling based on a mechanistic approach is a promising tool for drug concentrationprediction in living beings. The development of a reduced physiologically-based pharmacokinetic model(PBPK model), is performed by lumping organs and tissues with comparable characteristics respect todrug distribution phenomena. The proposed reduced model comprises eight differential equations and18 adaptive parameters. To improve the quality of the PBPK model these adaptive parameters are alterna-tively: (i) individualized according to literature correlations on the physiological features of each patient;(ii) assigned as constants based on the features of either human body or drug properties; (iii) regressedrespect to experimental data.The model predictive capability is validated with experimental blood concentrations of remifentanil,an analgesic drug, administered via bolus injection with four doses (2, 5, 15, 30 g/kg) to mixed groupsof patients. Concentration profiles for the four simulated doses reveal a rather good consistency withexperimental data.

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A PSE approach to patient-individualized physiologically-based pharmacokinetic modeling https://pselab.chem.polimi.it/pubblicazione/a-pse-approach-to-patient-individualized-physiologically-based-pharmacokinetic-modeling/ Wed, 11 Nov 2015 08:52:56 +0000 http://pselab.chem.polimi.it/?post_type=pubblicazione&p=2753 Pharmacokinetic modeling allows predicting the drug concentration reached in the blood as a consequence of a specific administration. When such models are based on mammalian anatomy and physiology it is possible to theoretically evaluate the drug concentration in every organ and tissue of the body. This is the case of the so-called physiologically based pharmacokinetic (PBPK) models. This paper proposes and validates a procedure to deploy PBPK models based on a simplified, although highly consistent with human anatomy and physiology, approach. The article aims at reducing the pharmacokinetic variations among subjects due to inter-individual variability, by applying a strategy to individualize some model parameters. The simulation results are validated respect to experimental data on remifentanil.

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Sorafenib in Mice – A Pharmacokinetic Study https://pselab.chem.polimi.it/pubblicazione/sorafenib-in-mice-a-pharmacokinetic-study/ Mon, 09 Nov 2015 08:57:18 +0000 http://pselab.chem.polimi.it/?post_type=pubblicazione&p=2755 Pharmacokinetic models are applied to determine the drug distribution in the organism with respect to a given administration. Models based on body anatomy and physiology can provide an accurate description of drug concentrations reached in specific organs and tissues of mammals. This article proposes a model based on mammalian anatomy and physiology to predict the biodistribution in mice of sorafenib, an anti-cancer drug, with specific attention to the concentration reached in the liver, as that is the action site in case of hepatocellular carcinoma treatment. The model reveals a close correspondence respect to experimental concentration data in the organism and also assesses with good fidelity the enterohepatic circulation, a phenomenon occurring at the liver-intestine level and that strongly characterizes sorafenib distribution.

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A physiologically-oriented mathematical model for the description of in vivo drug release and absorption https://pselab.chem.polimi.it/pubblicazione/a-physiologically-oriented-mathematical-model-for-the-description-of-in-vivo-drug-release-and-absorption/ Sun, 20 Jul 2014 07:37:21 +0000 http://pselab.chem.polimi.it/?post_type=pubblicazione&p=2113 This paper focuses on a physiologically-oriented mathematical model aimed at studying the in vivo drug release, absorption, distribution, metabolism and elimination (ADME). To this purpose, the model accounts for drug delivery from an ensemble of non-eroding poly-disperse polymeric particles and the subsequent ADME processes. The model outcomes are studied with reference to three widely used drugs: theophylline, temazepam and nimesulide. One of the most important results of this study is the quantitative evaluation of the interplay between the release kinetics and the subsequent ADME processes. Indeed, it is usually assumed that in vivo drug release coincides with in vitro so that the effect exerted by the ADME processes is neglected. In addition, the proposed model may be an important tool for the design of delivery systems since, through proper changes, it could also account for different oral delivery systems.

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Stochastic Price/Cost Models for Supply Chain Management of Refineries https://pselab.chem.polimi.it/pubblicazione/stochastic-pricecost-models-for-supply-chain-management-of-refineries/ Wed, 16 Jul 2014 15:08:14 +0000 http://pselab.chem.polimi.it/?post_type=pubblicazione&p=2089 The paper focuses on crude oil refineries and presents a methodology to determine dynamic models of prices of different oils and the derived distillates. It shows how to take into account stochastic fluctuations of quotations due to market volatility. These dynamic models can be used to forecast possible economic scenarios in supply chain problems. They allow removing the rather limiting hypothesis of fixed prices, which is often present in the literature. Indeed, the paper shows how even on short-term horizons the historical fluctuations of prices of crude oil and distillates can be quite significant. Eventually, it proposes a methodology to simulate the fan of distinct dynamic scenarios that apply to the solution of the supply chain problem. The proposed methodology is appropriate for both short-term (i.e. planning) and medium-term (i.e. scheduling) problems, which may cover time horizons from few weeks up to some months.

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Operation and Modeling of RO Desalination Process in Batch Mode https://pselab.chem.polimi.it/pubblicazione/operation-and-modeling-of-ro-desalination-process-in-batch-mode/ Wed, 16 Jul 2014 15:06:02 +0000 http://pselab.chem.polimi.it/?post_type=pubblicazione&p=2087 In this work, a reverse osmosis (RO) desalination process operating under batch mode is considered experimentally. The effect of operating parameters, such as pressure and feed salinity on the permeate quantity and salinity is evaluated. In addition, the water permeability constant, Kw, which is one of the main parameters that affect the optimal design and operation of RO processes is evaluated as a function of changing feed salinity and pressure using the experimental data and two literature models. A strong pressure dependence of the water permeability constant is observed in line with earlier observations. Interestingly, a strong concentration dependence of the water permeability constant is also observed which has always been neglected or ignored in the literature. Finally, for a given pressure, concentration dependent correlations for Kw are developed and are used in the full process model (described by a system of ordinary differential and algebraic equations) for further simulation studies and to validate the experimental results.

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Automation in process industry: Cure or curse? How can training improve operator’s performance https://pselab.chem.polimi.it/pubblicazione/automation-in-process-industry-cure-or-curse-how-can-training-improve-operators-performance/ Wed, 16 Jul 2014 15:01:40 +0000 http://pselab.chem.polimi.it/?post_type=pubblicazione&p=2084 Automation in the process industry has seen its implication and implementation since 1960’s. However, during last decades the “trend” of integrating advanced and sophisticated process control techniques like process optimization, soft sensors, MPC, RTO has significantly increased. The reasons that can be attributed to the increase in automation are mainly the implementation cost respect to expected revenues and the wide range of alternatives and suppliers. Unfortunately, the inclusion of automation coupled to either new plants/processes or process retrofitting and revamping neglected often the operator’s characteristics that can be summarized with the human factor term. This paper provides an insight to the extensive use of automation and the associated challenges that an industrial operator faces because of information overload, human machine interface, and automation complexity. The forgotten part, i.e. the human (operator) element, is emphasized with respect to the operations in control room and in the field. The impact of complexity of automation on the nature of operator error is discussed for both normal operating conditions and abnormal situations. A case study reflecting automation failure combined with human error(s) is presented. Finally, a Hierarchical Training Syllabus (HTS) is proposed by using a so called Plant Simulator. The features and relevant benefits of HTS are also outlined.

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