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Дисертації з теми "Équations d'état cubiques":
Moine, Edouard. "Estimation d’énergies de GIBBS de solvatation pour les modèles cinétiques d’auto-oxydation : développement d’une banque de données étendue et recherche d’équations d’état cubiques et SAFT adaptées à leur prédiction." Electronic Thesis or Diss., Université de Lorraine, 2018. http://www.theses.fr/2018LORR0295.
Liquid phase oxidation of hydrocarbons (also called autoxidation) is central to a large number of processes in the petrochemical industry as it plays a key role in the conversion of petroleum feedstock into valuable organic chemicals. This phenomenon is also crucial in oxidation-stability studies of fuels and its derivatives (aging). These liquid-phase oxidation reactions entail radical mechanisms involving more than thousands of compounds and elementary reactions. Kinetic modelling of these kinds of reactions remains a significant challenge because it requires thermodynamic and kinetic parameters, which are not abundant in literature. The EXGAS software, developed at LRGP, is able to generate these kinds of models but only for oxidation reactions taking place in a gaseous phase. It is assumed that the nature of elementary reactions in the liquid and gaseous phases is the same. The unique need to transfer a kinetic mechanism from a gas phase to a liquid phase is to update kinetic rate constant values and equilibrium constant values (called thermokinetic constants) of mechanism reactions. Therefore, in the framework of this PhD thesis, a new method aimed at applying a correction term to thermokinetic constants of gaseous phases is proposed in order to obtain constants usable to describe liquid-phase mechanisms. This correction involves a quantity called partial molar solvation GIBBS energy. An analysis of the precise definition of this property led us to conclude that it can be simply expressed as a function of fugacity coefficients and liquid molar density. As a result, this property could also be expressed with respect to measurable thermodynamic quantities as activity coefficients or HENRY’s law constants. By combining all the experimental data related to these measurable properties that can be found in the literature, it was possible to develop a comprehensive databank of partial molar solvation GIBBS energies (called the CompSol database). This database was used to validate the use of the UMR-PRU equation of state to predict solvation quantities. Moreover, the bases of a new parameterization for SAFT-type equations of state were laid. It consists in estimating pure-component parameters of SAFT-like equation using a very simple, reproducible and transparent path for non-associating pure components. This equation was used to calculate partial molar GIBBS energy of solvation of pure and mixed solutes. Last, equations of state were combined with EXGAS software to model the oxidation of n-butane in the liquid phase
Le, Guennec Yohann. "Développement d’équations d’état cubiques adaptées à la représentation de mélanges contenant des molécules polaires (eau, alcools, amines …) et des hydrocarbures." Electronic Thesis or Diss., Université de Lorraine, 2018. http://www.theses.fr/2018LORR0245.
The main objective of this thesis work is to develop a cubic equation of state thermodynamic model able to accurately predict the thermodynamic properties of pure compounds (from phase equilibrium data to energetic properties – enthalpy, heat capacity – and volume properties) and mixtures (phase equilibria in sub- and supercritical regions, critical points, energetic properties, densities…), including the most complex ones. Starting with pure compounds: relying on the knowledge collected all through the years from Van der Waals seminal work about cubic equations of state, we identified two levers to increase cubic-model accuracy. First is the selection of the optimal α function (this function is a key quantity involved in the model attractive term) the proper parameterization of which entails an accurate representation of pure-compound saturation properties such as saturation pressure, enthalpy of vaporization, saturated-liquid heat capacity. In order to safely extrapolate an α functions to the high temperature domain, we defined the mathematical constraints that it should satisfy. The second lever is the volume translation parameter, a key parameter for an accurate description of liquid densities. These studies led to the development of the tc-PR and tc-RK models, using an α function that correctly extrapolates to the high temperature domain so as a volume translation parameter, ensuring the most accurate estimations of pure-compound sub- and supercritical property from a cubic equation of state. In order to extend the tc-PR and tc-RK models to mixtures, it was necessary to develop adequate mixing rules for both equation of state parameters: the covolume and the attractive parameter. Recently proposed mixing rules combining an equation of state and an activity coefficient model have been retained. Optimal values of the mixing rules universal parameters have been identified in the framework of this thesis. A linear mixing rule for the volume translation parameter has been selected; it has been proven that this mixing rule does not change the phase equilibrium and energetic properties when switching from a translated to an untranslated model. In order to define the optimal activity coefficient model to include in the new mixing rule, a 200 binary-system database has been developed. These binary systems have been selected to be representative of the different kinds of interactions that can exist in non-electrolytic mixtures. The database includes in particular systems containing associating compounds, which are certainly among the most difficult ones to model with an equation of state. In fine, this thesis sets all the bases for the development of a cubic equation of state for mixtures. The selection of the optimal activity-coefficient model, the estimation of binary interaction parameters for the 200 binary systems from the database and their prediction are possible continuations of this work
Moine, Edouard. "Estimation d’énergies de GIBBS de solvatation pour les modèles cinétiques d’auto-oxydation : développement d’une banque de données étendue et recherche d’équations d’état cubiques et SAFT adaptées à leur prédiction." Thesis, Université de Lorraine, 2018. http://www.theses.fr/2018LORR0295/document.
Liquid phase oxidation of hydrocarbons (also called autoxidation) is central to a large number of processes in the petrochemical industry as it plays a key role in the conversion of petroleum feedstock into valuable organic chemicals. This phenomenon is also crucial in oxidation-stability studies of fuels and its derivatives (aging). These liquid-phase oxidation reactions entail radical mechanisms involving more than thousands of compounds and elementary reactions. Kinetic modelling of these kinds of reactions remains a significant challenge because it requires thermodynamic and kinetic parameters, which are not abundant in literature. The EXGAS software, developed at LRGP, is able to generate these kinds of models but only for oxidation reactions taking place in a gaseous phase. It is assumed that the nature of elementary reactions in the liquid and gaseous phases is the same. The unique need to transfer a kinetic mechanism from a gas phase to a liquid phase is to update kinetic rate constant values and equilibrium constant values (called thermokinetic constants) of mechanism reactions. Therefore, in the framework of this PhD thesis, a new method aimed at applying a correction term to thermokinetic constants of gaseous phases is proposed in order to obtain constants usable to describe liquid-phase mechanisms. This correction involves a quantity called partial molar solvation GIBBS energy. An analysis of the precise definition of this property led us to conclude that it can be simply expressed as a function of fugacity coefficients and liquid molar density. As a result, this property could also be expressed with respect to measurable thermodynamic quantities as activity coefficients or HENRY’s law constants. By combining all the experimental data related to these measurable properties that can be found in the literature, it was possible to develop a comprehensive databank of partial molar solvation GIBBS energies (called the CompSol database). This database was used to validate the use of the UMR-PRU equation of state to predict solvation quantities. Moreover, the bases of a new parameterization for SAFT-type equations of state were laid. It consists in estimating pure-component parameters of SAFT-like equation using a very simple, reproducible and transparent path for non-associating pure components. This equation was used to calculate partial molar GIBBS energy of solvation of pure and mixed solutes. Last, equations of state were combined with EXGAS software to model the oxidation of n-butane in the liquid phase
Le, Guennec Yohann. "Développement d’équations d’état cubiques adaptées à la représentation de mélanges contenant des molécules polaires (eau, alcools, amines …) et des hydrocarbures." Thesis, Université de Lorraine, 2018. http://www.theses.fr/2018LORR0245/document.
The main objective of this thesis work is to develop a cubic equation of state thermodynamic model able to accurately predict the thermodynamic properties of pure compounds (from phase equilibrium data to energetic properties – enthalpy, heat capacity – and volume properties) and mixtures (phase equilibria in sub- and supercritical regions, critical points, energetic properties, densities…), including the most complex ones. Starting with pure compounds: relying on the knowledge collected all through the years from Van der Waals seminal work about cubic equations of state, we identified two levers to increase cubic-model accuracy. First is the selection of the optimal α function (this function is a key quantity involved in the model attractive term) the proper parameterization of which entails an accurate representation of pure-compound saturation properties such as saturation pressure, enthalpy of vaporization, saturated-liquid heat capacity. In order to safely extrapolate an α functions to the high temperature domain, we defined the mathematical constraints that it should satisfy. The second lever is the volume translation parameter, a key parameter for an accurate description of liquid densities. These studies led to the development of the tc-PR and tc-RK models, using an α function that correctly extrapolates to the high temperature domain so as a volume translation parameter, ensuring the most accurate estimations of pure-compound sub- and supercritical property from a cubic equation of state. In order to extend the tc-PR and tc-RK models to mixtures, it was necessary to develop adequate mixing rules for both equation of state parameters: the covolume and the attractive parameter. Recently proposed mixing rules combining an equation of state and an activity coefficient model have been retained. Optimal values of the mixing rules universal parameters have been identified in the framework of this thesis. A linear mixing rule for the volume translation parameter has been selected; it has been proven that this mixing rule does not change the phase equilibrium and energetic properties when switching from a translated to an untranslated model. In order to define the optimal activity coefficient model to include in the new mixing rule, a 200 binary-system database has been developed. These binary systems have been selected to be representative of the different kinds of interactions that can exist in non-electrolytic mixtures. The database includes in particular systems containing associating compounds, which are certainly among the most difficult ones to model with an equation of state. In fine, this thesis sets all the bases for the development of a cubic equation of state for mixtures. The selection of the optimal activity-coefficient model, the estimation of binary interaction parameters for the 200 binary systems from the database and their prediction are possible continuations of this work
Piña-Martinez, Andrés David. "Cubic and higher order equations of state for fluid mixtures : Development, parameterization and validation through industrial energy conversion applications." Electronic Thesis or Diss., Université de Lorraine, 2021. http://www.theses.fr/2021LORR0170.
One of the strategies to achieve the target of 32% share of EU energy consumption coming from renewable energy sources (RES) by 2030 is to increase the use of distributed energy systems (DES). The promotion of DES has opened the way to different technologies such as combined heat and power (CHP) or combined cooling, heating and power (CCHP) systems. Recently, a novel CCHP cycle, operating with two-phase expanders and compressors, has been designed. Such a cycle enables the development of an all-in-one device capable of producing electric, heating and cooling power with a single working fluid. Among the design challenges of this novel CCHP system, the working fluid selection appears as a key stage of its development. In this thesis a methodology for the selection of promising working fluids for Combined Cooling, Heating and Power (CCHP) applications has been presented. This study has intended to provide an insight about working fluids that should be considered for further theoretical and experimental investigations. A key stage of the development of the proposed methodology relied on the study of cubic equations of state for pure compounds and mixtures in with the purpose of enhancing their accuracy on the estimation of saturation and caloric properties. Throughout this work it has been showed that two major concepts are necessary for the development of cubic equations of state (CEoS): the consistency and volume-translation concepts. The implementation of these concepts along with a sound parameterization method leads to highly accurate CEoS such as the translated-consistent Peng-Robinson (tc-PR) EoS. In order to safely extend CEoS to mixtures addressing the question of mixing rules is capital. The research work of this thesis introduced advanced mixing rules (EoS/a_res) derived by equating the residual part of the excess Helmholtz energy from an EoS and from an explicit activity-coefficient model. Finally, a database search methodology has been implemented to screen about 60 000 species included in the DDB, the DIPPR and the NIST TDE 103b databases. The screening approach considered thermodynamic, process-related, constructional, safety and environmental constraints. The screening coupled with the performance evaluation have demonstrated that fluids such as HFC-152 or HCFO-1233zd(E) have a good potential for CCHP applications
Dehlouz, Aghilas. "Couplage du concept d'entropy scaling et des équations d’état de types SAFT ou cubique pour modéliser les propriétés de transport des fluides." Electronic Thesis or Diss., Université de Lorraine, 2022. http://www.theses.fr/2022LORR0233.
The estimation of transport properties for pure components and mixtures is today a crucial issue for the design and simulation of chemical-engineering or energy-conversion processes. By transport property, it is here referred to dynamic viscosity, thermal conductivity and self-diffusion coefficients. Various techniques are currently available to estimate those properties: they can be measured from experimental devices, guesstimated from more-or-less sophisticated molecular-simulation tools or obtained from empirical or semi-empirical models. If they are properly calibrated, these empirical or semi-empirical models have the advantage to return the property in a very short time and with an acceptable accuracy. This is the reason why this thesis, dedicated to the prediction of transport properties, is interested in the concept of Entropy Scaling which exploits the link between the residual entropy of a fluid and its transport properties. According to this method, a reduced (dimensionless) quantity involving the considered transport property can be written as a universal function of the reduced residual entropy (universal means that the equation applies to any species). To propose a simple and universal way to guesstimate the transport properties for any pure component characterized by a limited set of input parameters, the idea in this work is: 1)- To combine a predictive (or semi-predictive) equation of state (EoS) to calculate the residual entropy; 2)- To use this value as an input parameter of a simple model returning the dynamic viscosity, the thermal conductivity and the self-diffusion coefficient. Thus, a reformulated version of the entropy scaling concept is proposed to extend its applicability to low densities and to globaly enhance a better relationship between the residual entropy and the three transport properties in the entire fluid region. For each property, two EoS were considered to calculate the residual entropy: a SAFT-like EoS and a cubic EoS. The resulting models were validated against a large pure-component data base stemming from different chemical families. Comparison with thousands of experimental data highlighted the high accuracy of the developed methodology and show very promising potential for its extension to mixtures
Revelli, Anne-Laure. "Etude thermodynamique des liquides ioniques : applications à la protection de l'environnement." Thesis, Vandoeuvre-les-Nancy, INPL, 2010. http://www.theses.fr/2010INPL039N/document.
Nowadays, replacement of conventional organic solvents by a new generation of solvents less toxic, less flammable and less polluting is a major challenge for the chemical industry. Ionic liquids have been widely promoted as interesting substitutes for traditional solvents. The aim of this work is to study the behavior of ionic liquids with organic compounds or gases in order to determine their range of applications in process engineering.First, interactions between organic compounds and ionic liquids are studied using inverse gas chromatography. The activity coefficients at infinite dilution are used to calculate capacity and selectivity of different ionic liquids for different separation problems. A solvation model <> is proposed in order to estimate the gas-to-ionic liquid partition coefficients in alkyl or functionalized ionic liquids. Then, liquid-liquid equilibria measurements of ternary systems were carried out in order to evaluate the efficiency of three ionic liquids for three separation problems frequently encountered in chemical industry (extraction of aromatic compounds, thiophene or linear alcohols). The high values of distribution coefficients and selectivities indicate that the investigated ionic liquids could replace the traditional solvents. Finally, the performance of ionic liquids for greenhouse gases capture was examinated through solubility measurements of carbon dioxide and nitrous oxide in ionic liquids at high pressure. The experimental data is used in order to extend the model PPR78 (Predictive 1978, Peng-Robinson equation of state) to systems containing {CO2+ ionic liquid}