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Dissertations / Theses on the topic 'SAFT-VR equation of state'

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Published: 4 June 2021

Last updated: 6 February 2022

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1

Brand, Charles. "CO2 capture using monoethanolamine solutions : development and validation of a process model based on the SAFT-VR equation of state." Thesis, Imperial College London, 2013. http://hdl.handle.net/10044/1/18081.

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The development of a predictive model for an absorber-desorber process for the separation of carbon dioxide (CO2) from a gas stream using an aqueous alkanolamine solution as a solvent is presented. Post-combustion carbon dioxide capture by absorption with aqueous amine solvents is likely to play an important role in climate change mitigation, by helping to reduce a significant fraction of CO2 emissions from fossil fuel power plants. There are, however, a number of concerns with the large scale deployment of this technology, including energy requirements, solvent degradation and the environment

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2

Magadi, Suma. "Use of an Integrate Method to Trace Coexistence Curves: Application to Pure and Multi-Component Mixtures." University of Akron / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=akron1399555573.

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3

Kakalis, Nikolaos Matthaios. "Reliable and efficient use of SAFT equation of state in process modelling." Thesis, Imperial College London, 2006. http://hdl.handle.net/10044/1/11370.

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4

De, Villiers Adriaan Jacobus. "Evaluation and improvement of the sPC-SAFT equation of state for complex mixtures." Thesis, Stellenbosch : Stellenbosch University, 2011. http://hdl.handle.net/10019.1/17924.

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Thesis (PhD)--Stellenbosch University, 2011.<br>ENGLISH ABSTRACT: Efficient process design commonly relies on equation-of-state (EOS) models to provide reliable estimates of thermodynamic properties. The accuracy of EOS models, in turn, depends on the extent to which they account for intermolecular forces. The aim of this project was to improve the simplified Perturbed Chain - Statistical Associating Fluid Theory (sPC-SAFT), enabling it to account more accurately for complex molecular interactions. The more simple SAFT-based Cubic-Plus-Association (CPA) model was evaluated along similar l

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5

Jaber, Mona. "Extension of the predictive GC-PPC-SAFT Equation of State to multifunctional molecules." Thesis, Sorbonne université, 2018. http://www.theses.fr/2018SORUS476.

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Le but de cette thèse est de développer un modèle prédictif pour les calculs d'équilibres de phases en présence de molécules multifonctionnelles: c’est-à-dire des composés purs ramifiés avec plusieurs groupes polaires et des mélanges de ces composés avec l'eau et les alcanes. Deux défis sont identifiés:(1) Le branchement : un modèle GC-PPC-SAFT hétérosegmenté capable de prendre en compte la connectivité entre segments par rapport à l’homosegmenté disponible à ce jour a été codé dans le serveur IFPEN en collaboration avec l'Université de Stuttgart. Le paramétrage est ensuite basé sur une préala

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6

Llovell, Ferret Fèlix Lluís. "Accurate description of the critical region by a molecular-based equation of state with a crossover treatment." Doctoral thesis, Universitat Autònoma de Barcelona, 2006. http://hdl.handle.net/10803/3279.

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El progrés i les millores assolides en el camp industrial han empès els investigadors a buscar eines més refinades per tal de modelar aquests processos amb un major grau de precisió. Les propietats termofísiques són necessàries i el seu coneixement ha de ser molt precís, ja que una predicció poc acurada pot afectar el disseny d'una operació unitària, amb una consegüent pèrdua de rendiment i diners. <br/>Actualment, els models teòrics han progressat com a eines modernes que poden proveir a l'usuari d'una quantitat ingent d'informació sobre un fluid de manera ràpida, neta i barata. En qualsevol

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7

Yaroson, Omolara. "Force field parameters from the SAFT equation of state for the molecular simulation of fused molecules." Thesis, Imperial College London, 2014. http://hdl.handle.net/10044/1/25521.

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In this work, the analytical SAFT-γ Mie equation of state (EoS) is used in the efficient development of intermolecular force field parameters which can be used in direct molecular simulation for a range of fused dimer molecules. In its original formulation, the SAFT-γ Mie EoS only provides a direct link to the force field parameters for tangent models. A novel development here is to extend the application of the equation of state to obtain intermolecular potentials for fused models which more faithfully mimic realistic molecules. The proposed methodology consists of a two stage process: - An e

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8

Trinh, Thi Kim Hoang. "Prediction of Phase Equilibria Associated with Hydrotreating Process of Biomass by GC-PPC-SAFT Equation of State." Thesis, Sorbonne Paris Cité, 2015. http://www.theses.fr/2015USPCD074/document.

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L'objectif de cette thèse est de développer un outil prédictif pour calculer les équilibres vapeur-liquide (VLE) associé à l'opération d'hydrotraitement à partir de biomasse pour la simulation de processus. La construction d'une base de données de solubilité fiables d'hydrogène et d'autres gaz d'hydrotraitement ont été réalisées. Le modèle utilisé a pour base l’équation Groupe Contribution- Polar Perturbed Chain - statistique Associer Fluid Theory (GC-PPC-SAFT), qui est version de PC-SAFT combiné avec la contribution de groupes proposé par Tamouza et un terme polaire développé par Nguyen Huynh

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9

Soo, Chien-Bin. "Experimental thermodynamic measurements of biofuel-related associating compounds and modeling using the PC-SAFT equation of state." Paris, ENMP, 2011. https://pastel.hal.science/pastel-00666125.

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Le rôle croissant des biocarburants dans le marché de l'énergie a stimulé un regain d'intérêt dans l'étude des composés oxygénés. Les avancés dans le domaine des biocarburants proviennent de l'acquisition de données éxperimentales fiables, et du développement de modèles thermodynamiques qui rendent compte des phénomènes associatifs. Les mesures des constituants des biocarburants montrent souvent la coexistantes de phases multiples dont les interactions complexes ne se conforment que rarement aux méthodes conventionnels de modélisation. L'objectif de ce travail est de résoudre cette équation so

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10

Lazarou, Georgia. "Development of the SAFT-γ Mie equation of state for predicting the thermodynamic behaviour of strong and weak electrolyte solutions". Thesis, Imperial College London, 2017. http://hdl.handle.net/10044/1/60588.

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The thermodynamic modelling of fluid mixtures containing electrolytes using the SAFT-γ Mie equation of state is addressed in detail in this thesis. The SAFT-γ Mie approach allows the implementation of heteronuclear molecules using a group-contribution formalism, and offers a versatile framework for developing models to describe molecules of varying chemical functionality for a broad range of physical properties. In the present work, the SAFT-γ Mie equation of state is extended to electrolyte mixtures with the incorporation of the primitive unrestricted mean spherical approximation (MSA-PM) for

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11

Emami, Fatemesadat. "Prediction of Thermodynamic Properties by Structure-Based Group Contribution Approaches." University of Akron / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=akron1217270074.

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12

Pereira, Yuri Guerrieri. "Modelagem e simulação do equilibrio de fases em plantas de polietileno utilizando a equação de estado PC-SAFT." [s.n.], 2007. http://repositorio.unicamp.br/jspui/handle/REPOSIP/266774.

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Orientador: Liliane Lona<br>Dissertação (mestrado) - Universidade Estadual de Campinas, Faculdade de Engenharia Quimica<br>Made available in DSpace on 2018-08-09T09:29:23Z (GMT). No. of bitstreams: 1 Pereira_YuriGuerrieri_M.pdf: 1827964 bytes, checksum: 8c6635139bee2d39bd01aba8b6a2c335 (MD5) Previous issue date: 2007<br>Resumo: Os sistemas poliméricos, sejam eles reacionais ou não-reacionais, são em geral bastante complexos, devido à própria estrutura das cadeias das suas moléculas e pela existência de diversas interações entre elas. No que se refere à termodinâmica de sistemas poliméricos,

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13

Papaioannou, Vasileios. "A molecular-based group contribution equation of state for the description of fluid phase behaviour and thermodynamic derivative properties of mixtures (SAFT-γ Mie)". Thesis, Imperial College London, 2013. http://hdl.handle.net/10044/1/11135.

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An accurate knowledge of the thermophysical properties and phase behaviour of fluid mixtures is essential for the reliable design of products and processes across a wide range of chemical engineering applications, varying from the processing of petroleum fluids to the manufacturing of pharmaceuticals. Thermodynamic tools and, in the context of this work, group contribution (GC) methods are predictive approaches that are expected to play an important role in meeting these industrial needs. The principal focus of the work presented in this thesis is the development of a novel GC method based on

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14

Sauer, Elmar [Verfasser], and Joachim [Akademischer Betreuer] Groß. "A new dispersion contribution based on the PCP-SAFT equation of state in the framework of classical density functional theory / Elmar Sauer ; Betreuer: Joachim Groß." Stuttgart : Universitätsbibliothek der Universität Stuttgart, 2019. http://d-nb.info/1195798415/34.

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15

Chen, Yushu. "Application de l'équation PC-SAFT à la capture du dioxyde de carbone et à la désulfuration des essences." Thesis, Université de Lorraine, 2013. http://www.theses.fr/2013LORR0092/document.

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Le remplacement des solvants organiques classiques par une nouvelle génération de solvants moins toxiques, moins inflammables et moins polluants est un défi majeur pour l'industrie chimique. Les liquides ioniques, sels liquides qui satisfont ces critères, sont envisagés comme alternatives. Le but de ce travail est d'évaluer le comportement des liquides ioniques en présence de gaz à effet de serre (CO2, N2O et CH4) ou de composés organiques. Dans un premier temps, une étude théorique présente les performances du modèle thermodynamique PC-SAFT sur la représentation des équilibres liquide-vapeur

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16

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.

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Les réactions d’oxydation d’hydrocarbures en phase liquide (aussi appelées auto-oxydation) jouent un rôle essentiel dans un grand nombre de procédés de l’industrie pétrochimique car elles assurent la conversion du pétrole en composés chimiques organiques valorisables. Elles régissent également la stabilité à l’oxydation des carburants (vieillissement) et des produits chimiques dérivés du pétrole. Ces réactions d’oxydation en phase liquide relèvent de mécanismes radicalaires en chaîne impliquant des milliers d’espèces et de réactions élémentaires. La modélisation cinétique de tels systèmes rest

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17

Perez, Carassai Victor. "Thermodynamic properties of hydrocarbons and fluorocarbons using the SAFT equation of state." Thesis, 1997. http://hdl.handle.net/1911/17122.

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The necessary analytical derivatives of SAFT have been taken and a computer code has been developed to calculate phase equilibria and other thermodynamic properties such as enthalpy, entropy, heat capacity, velocity of sound and compressed liquid density. Although SAFT had been previously used to fit phase equilibria, no other study has attempted to simultaneously model thermal properties. The ability of SAFT to model phase equilibria and these other thermodynamic properties with a single set of parameters is examined. It is determined that SAFT predicts phase equilibria well, but does not do

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18

Gonzalez, Rodriguez Doris Lucia. "Modeling of asphaltene precipitation and deposition tendency using the PC-SAFT equation of state." Thesis, 2008. http://hdl.handle.net/1911/22140.

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Asphaltene precipitation and deposition can occur at different stages during petroleum production causing reservoir formation damage and plugging of pipeline and production equipment. Even though asphaltene deposition is a serious production hazard, deposition appears to occur only if precipitation is present. The main motivation of this work is to develop a general model for asphaltene precipitation and to understand the contribution of the surface material to asphaltene deposition. This dissertation presents a study of the effects of temperature, pressure, and composition on asphaltene phase

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19

Ni, Ja-Ching, and 倪家慶. "Calculate Vapor-Liquid Equilibrium of Polymer Solutions by a Simplified SAFT Equation of State." Thesis, 1999. http://ndltd.ncl.edu.tw/handle/17004416794137352432.

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碩士<br>東海大學<br>化學工程學系<br>87<br>In general, there are two methods to calculate vapor-liquid phase equilibrium：the activity coefficient model and equation of state, but usually not good for polymer. To improve the calculated results for polymer solutions, Some suitable activity coefficient models and equations of state have been proposed. This research applies the simplified SAFT（SSAFT）equation of state to the vapor-liquid equilibria of pure compounds and polymer solutions. For pure compounds, the SSAFT equation of state can correlate the vapor pressures and liquid densities as well as

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20

Costa, João Miguel Lopes. "Description and modelling of thermophysical properties and excess of eutetic mixtures." Master's thesis, 2018. http://hdl.handle.net/10773/25582.

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Deep eutectic solvents (DES), a new class of solvents, have attracted the researcher’s attention in the last years due to their unique and “green” properties, such as their easy formulation and environmental impact, projecting them as alternative solvents for a large number of applications, like catalysis, organic synthesis, dissolution and extraction processes, electrochemistry, material chemistry and desulfurization of fuels. DES are formed by an eutectic mixture of a hydrogen bond donor (HBD) and a hydrogen bond acceptor (HBA). Owing to their promising applications, their physicochemical ch

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