Depuis quelques années, nous assistons à une prise de conscience croissante des effets à long terme des polluants chimiques sur l'environnement et la santé humaine. Il est donc nécessaire d'étudier non seulement leurs propriétés écotoxicologiques mais également leurs propriétés physicochimiques tels que la tension de vapeur (ou volatilité) et leur solubilité dans l'eau. L'Europe, quant à elle, a introduit la réglementation REACH (Registration, Evaluation and Autorisation of CHemicals) qui est entrée en vigueur le 1 juin 2007 dont le principal objectif est une meilleure connaissance des propriétés environnementales et sanitaires des substances chimiques. De même dans l’industrie, la détermination de la tension de vapeur des corps purs est une donnée indispensable pour les opérations de purification et de séparation. Dans ce but nous avons amélioré un appareil à saturation de gaz inerte existant au laboratoire. Une fois le bon fonctionnement de l’appareil vérifié (par mesure de la tension de vapeur d’un composé de référence : le phénanthrène) nous avons étudié des n-alcanes compris entre le C30 et le C60 ainsi que 8 hydrocarbures aromatiques polycycliques dans un large domaine de température (20 à 320 °C) et de pression (10-1 Pa à 10-7 Pa). Les résultats obtenus ont été comparés avec la littérature lorsque celle-ci est disponible. La détermination des tensions de vapeur de composés inorganiques d’intérêt industriel : tétrachlorure de Zirconium (ZrCl4) et le tétrachlorure d’hafnium (HfCl4) a été également entreprise. Les résultats expérimentaux des hydrocarbures polyaromatiques nous ont permis l’amélioration d’une équation d’état cubique (dérivée de celle de Peng-Robinson) dont les paramètres sont estimés par une méthode de contribution de groupes développée par Rauzy-Coniglio. Les tensions de vapeur prédites par le modèle sont en bon accord avec les valeurs expérimentales / For a few years, we have attended an increasing importance of the long-term effects of the chemical pollutants on the environment and human health. It is thus necessary to study not only their ecotoxicological properties but also their physico-chemical properties such as the vapor pressure (or volatility) and aqueous solubility. In Addition, the introduction of the regulation REACH (Registration, Evaluation and Authorization of CHemicals) in June 2007 whose main objective is a better knowledge of the environmental and medical properties of chemical substances has increased the necessity of compound characterization. From an industrial point of view, the determination of the vapor pressure of the pure substances is an essential data in many unit operations such as purification and separation. Thus, we improved an apparatus with saturation of inert gas existing at the laboratory. Once the good performance of the apparatus checked (by measurement of the vapor pressure of a reference compound: phenanthrene) we studied N-alkanes ranging between C30 and C60 and 8 polycyclic aromatic hydrocarbons in a broad temperature range (20 to 320°C) and of pressure (10-1 Pa with 10-7 Pa). The obtained results were compared with the literature when available. In addition, determination of the vapor pressure of inorganic compounds of industrial interest : zirconium tetrachloride (ZrCl4) and the hafnium tetrachloride (HfCl4) was also undertaken. The experimental results of polyaromatic hydrocarbons have allowed us to improve a cubic equation of state (derivative of Peng-Robinson EOS) whose parameters are estimated by a method of contribution of groups developed by Rauzy-Coniglio. The predicted vapor pressures were in good agreement with the experimental values

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 de systèmes constitués de dioxyde de carbone et de liquide ionique. Ensuite, l'étude de la solubilité du méthane, du dioxyde de carbone et du protoxyde d'azote dans divers liquides ioniques a été effectuée sous basse ou haute pression. Ce travail propose un modèle basé sur le concept de contribution de groupes afin de prédire la constante d'Henry du CO2 dans les liquides ioniques. Enfin, une étude sur les équilibres liquide-vapeur des systèmes binaires rencontrés dans la désulfuration des essences a été effectuée. Les données expérimentales ont permis d'évaluer les performances de l'équation PC-SAFT à représenter les équilibres entre phases de systèmes {composés soufrés / aromatiques + liquide ionique} / The 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 purpose of this work is to evaluate the behavior of ionic liquids in the presence of greenhouse gases (CO2, CH4 and N2O) or organic compounds. Firstly, a theoretical study presents the performance of the thermodynamic model PC-SAFT in the representation of vapor-liquid equilibrium of systems containing ionic liquids and carbon dioxide. Then, the solubility study of methane, carbon dioxide and nitrous oxide in various ionic liquids was performed at high or low pressure. The group contribution concept is proposed in this study in order to predict the Henry's law constant of carbon dioxide in ionic liquids. Finally, a study on the vapor-liquid equilibrium of binary systems encountered in gasoline desulfurization was carried out. Experimental data were used to evaluate the performance of PC-SAFT equation of state to represent phase equilibrium of systems {sulfur / aromatic compounds + ionic liquid}

Le développement du modèle prédictif E-PPR78, basé sur une méthode de contribution de groupe, a été entrepris depuis plus de dix ans pour prédire le comportement de systèmes multiconstituants. Ce modèle repose sur l'équation d'état de Peng-Robinson dans sa version de 1978 et les règles de mélanges de Van der Waals. Il utilise un seul paramètre d'interaction binaire, kij, qui dépend de la température. Afin de permettre au modèle E-PPR78 de prédire le comportement du gaz naturel, trois nouveaux groupes sont ajoutés : le monoxyde de carbone, l'hélium et l'argon. Pour cela, il a été nécessaire de former une base de données expérimentales la plus large possible contenant les mesures d'équilibres de phase et d'enthalpies de mélange pour les systèmes binaires constitués par ces trois groupes ainsi que ceux définis dans les études précédentes et présents dans le gaz naturel. Après une description de la classification des diagrammes de phase de Van Konynenburg et Scott, le modèle E-PPR78 est présenté. La troisième partie est consacrée à l'ajout des trois nouveaux groupes au sein du modèle. Les résultats sont obtenus avec une précision satisfaisante. Il apparaît clairement que le modèle E PPR78 est capable de prédire le comportement du gaz naturel dans des conditions de températures et de pressions particulièrement larges / The development of the predictive E-PPR78 model, based on a contribution group method, has been undertaken since ten years to predict accurately the behaviour of multi-component systems. This model lies on the Peng-Robinson equation of state with classical Van der Waals mixing rules. It uses a unique binary interaction parameter, kij, which is temperature dependant. To enable the E-PPR78 model to predict the behavior of natural gases, three new groups are added: carbon monoxide, helium and argon. It was necessary to build an experimental database, as exhaustive as possible, containing phase equilibrium and enthalpies of mixing data for binary systems formed by these groups and those defined in previous studies and present in natural gases. After a description of the classification scheme of Van Konynenburg and Scott, the E-PPR78 model is described. The third part is about the addition of the three new groups to the model. It clearly appears that the E-PPR78 model is able to predict the fluid-phase behavior of natural gases over wide ranges of temperatures and pressures

Orientador: Wei-Liang Qian / Resumo: Uma característica vital da cromodinâmica quântica (QCD) está relacionada à simetria quiral. Isso é particularmente intrigante devido ao papel crítico da simetria quiral não abeliana dos spinores de Lorentz na física teórica moderna. Muitos esforços teóricos foram dedicados à sua quebra espontânea no vácuo, bem como a restauração da mesma no ambiente extremamente quente ou denso. Além disso, quarks e glúons tornam-se os graus de liberdade relevantes por meio da transição de desconfinamento do estado dos hádrons. O significado desta última está intimamente ligado às implicações da equação de Callan-Symanzik e à teoria do grupo renormalizado. No entanto, em princípio, ambas as transições acima podem ser descritas pela QCD. Os estudos da QCD na rede demonstraram que a transição do sistema é um cruzamento suave com a densidade bariônica nula e a massa de quarks estranhos grandes. No potencial químico finito, por outro lado, uma variedade de modelos prevê a ocorrência de uma transição de fase de primeira ordem entre a fase hadrônica e o plasma de quarks e glúons (QGP). Esses resultados indicam que um ponto crítico (CEP) pode estar localizado em algum lugar no diagrama de fases da QCD no qual a linha de transições de fase de primeira ordem termina. Espera-se que a transição seja de segunda ordem neste caso. De fato, entre outros objetivos estabelecidos, o programa Beam Energy Scan (BES) em andamento no Relativistic Heavy Ion Collider (RHIC) é impulsionado pela busca do CEP. Nesta t... (Resumo completo, clicar acesso eletrônico abaixo) / Abstract: One vital characteristic of the quantum chromodynamics (QCD) is regarding the chiral symmetry. This is particularly intriguing owing to the critical role of non-abelian gauge symmetry of Lorentz spinors in modern theoretical physics. Many theoretical efforts have been devoted concerning its spontaneously breaking in the vacuum, as well as the restoration at the extremely hot or dense environment. Furthermore, quarks and gluons become the relevant degrees of freedom through the deconfinement transition from the hadron state of matter. The significance of the latter is closely connected to the implications of the Callan-Symanzik equation and the theory of the renormalized group. Nonetheless, in principle, both of the above transitions can be described by the QCD. Lattice QCD studies demonstrated that the transition of the system is a smooth crossover at vanishing baryon density and large strange quark mass. At finite chemical potential, on the other hand, a variety of models predict the occurrence of a first-order transition between the hadronic phase and quark-gluon plasma (QGP). These results indicate that a critical endpoint (CEP) might be located somewhere on the QCD phase diagram at which the line of first-order phase transitions terminates. The transition is expected to be of second-order at this point. As a matter of fact, among other established goals, the ongoing Beam Energy Scan (BES) program at the Relativistic Heavy Ion Collider (RHIC) is driven by the search for th... (Complete abstract click electronic access below) / Doutor

This thesis deals with the characteristics of natural gas and the problems of transport. Furthermore, this work deals with the most commonly used thermodynamic cycles, both steam and gas and their applications in the energy industry. The main part of this thesis focuses on the calculation of the thermodynamic properties of the gas, determine the minimum temperature gas after expansion in the turbine to prevent the formation of hydrates, design calculation of main dimensions and thermodynamic parameters of the expansion turbine on natural gas. As a final design will be drawn slice computed expansion turbine.

L’objectif principal de ce travail de thèse est de développer un modèle thermodynamique de type équation d’état cubique, permettant de prédire avec un maximum de précision les propriétés thermodynamiques des corps purs (des comportements de phases aux propriétés énergétiques - enthalpie, capacité calorifique - en incluant les propriétés volumiques) et des mélanges (équilibres de phases dans les régions sub- et supercritiques, points critiques, propriétés énergétiques, densités …), y compris les plus complexes. Concernant les corps purs tout d’abord : en nous appuyant sur la connaissance acquise par les études publiées pendant près d’un siècle et demi sur les équations d’état cubiques, nous avons identifié deux leviers pour accroître la précision de ces modèles. Le premier concerne la sélection d’une fonction α optimale (cette fonction est une quantité clef apparaissant dans le terme attractif du modèle) dont le bon paramétrage permet de représenter précisément les propriétés à saturation des corps purs, telles que la pression de saturation, l’enthalpie de vaporisation et la capacité calorifique du liquide à saturation. Afin que la fonction α puisse être extrapolée au domaine des hautes températures, nous avons défini les contraintes mathématiques que celle-ci doit respecter. Le second levier est le paramètre de translation volumique, paramètre clef pour la bonne représentation des densités liquides. Ces réflexions et les études associées sont à la base du développement des modèles tc-RK et tc-PR, utilisant une fonction α extrapolable à haute température ainsi qu’un paramètre de translation volumique, garantissant une précision jusqu’alors inégalée des propriétés sub- et supercritiques des corps purs prédites par des équations d’état cubiques. Afin d’étendre les modèles tc-RK et tc-PR aux mélanges, il a été nécessaire de développer des règles de mélange appropriées pour deux paramètres de l’équation d’état des mélanges : le covolume et le paramètre attractif. Des règles de mélanges récemment proposées qui combinent équation d’état et modèle de coefficient d’activité ont été adoptées. Les valeurs optimales des paramètres universels de ces règles de mélange ont été identifiées dans le cadre de cette thèse. Une règle de mélange linéaire pour le paramètre de translation volumique du mélange a été sélectionnée ; il a été prouvé que cette règle de mélange garantit l’invariance des propriétés d’équilibre de phases et des propriétés énergétiques entre les modèles translatés et non translatés. Afin de définir le modèle de coefficient d’activité optimal à intégrer dans la nouvelle règle de mélange, une base de données de 200 systèmes binaires a été développée. Ces systèmes binaires ont été sélectionnés afin d’être représentatifs des différents types d’interactions qui peuvent exister dans les mélanges non électrolytiques. La base de données accorde une place significative aux systèmes dits associés, qui sont certainement parmi les plus difficiles à modéliser par une équation d’état. In fine, cette thèse pose toutes les bases du développement d’une équation d’état cubique des mélanges. Le choix du modèle de coefficient d’activité optimal, la détermination des paramètres d’interactions binaires des 200 systèmes de la base de données et leur prédiction constituent des suites possibles de ce travail / 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

The knowledge of phase equilibrium is essential for the planning and realisation of separation processes in chemical engineering. In this work an equipment for measurement of precise isothermal vapour–liquid equilibria (VLE) using the dynamic method was developed. The pool of experimental data for cyclohexylamine was extended significantly. Isothermal VLE were measured in 3 binary and 4 ternary systems, liquid-liquid equilibria (LLE) were measured in 4 ternary systems and in one quarternary system, in each case for two temperatures, whereas in 2 ternary systems and in the quarternary system even liquid-liquid-liquid equilibria (LLLE) occur. Furthermore, activity coefficients at infinite dilution in 4 binary systems and excess molar volumes in 7 binary systems have been estimated. Binary VLE and LLE data of the components water, octane, cyclohexylamine and aniline of this work and data from literature were fitted with the activity coefficient models NRTL and UNIQUAC, as well as with the equations of state Elliott-Suresh-Donohue (ESD) and Perturbed-Chain-Statistical Associating Fluid Theory (PC-SAFT) which contain both a term to consider explicit hydrogen bonds. In addition, the predictive capabilities of the equations of state (EoS) were investigated. With parameters obtained by simultaneous fitting of VLE and, if available, LLE data similar results with the models NRTL and UNIQUAC could be obtained. Each time the deviations for the vapour pressure were lower than 3 % and lower than 2 % in vapour phase composition. The deviations, in three out of the six systems for vapour pressure and vapour phase composition, were larger with the ESD-EoS than with the activity coefficient models. NRTL, UNIQUAC and ESD delivered similar results with the simultaneously fitted parameters for the LLE, whereas the deviations were lower than 5 %. Comparable results were delivered by the ESD-EoS and PC-SAFT for the fitting and the prediction in the investigated binary systems. Also a fitting for NRTL, UNIQUAC and ESD was carried out, but only to one data set. The intention was to show the effect of parameterization on prediction in ternary systems. Predictions were made for VLE and LLE in ternary systems of the above mentioned components, solely with interaction parameters fitted to binary data. For the models NRTL, UNIQUAC und ESD predictions of simultaneously and separately fitted parameters are presented. It is shown that with parameters simultaneously fitted to several data sets significantly better results could be obtained compared to the parameters separately fitted to a single data set. Additionally, for the equations of state ESD and PC-SAFT predictions for the LL(L)E in ternary systems are compared, but here only with separately fitted parameters. For three out of the four investigated ternary systems a too large miscibility gap is calculated with the models NRTL, UNIQUAC and ESD. In the system water+octane+aniline good results could be obtained for the prediction of the LLLE. In summary the equations of state deliver similar results. In the systems water+octane+CHA and octane+CHA+aniline also too large two phase regions were delivered. Better predictions could be obtained in the systems water+octane+aniline and water+CHA+aniline. The forecasts of the VLE in the ternary systems are good with the simultaneously fitted parameters. The deviations for the vapour phase compositions are as for the vapour pressures under 6 %. Larger deviations occur for the system water+octane+aniline only. As evaluation result for the thermodynamic models can be mentioned that the activity coefficient models NRTL and UNIQUAC deliver somewhat better results for the fitting of the binary data than the equations of state ESD and PC-SAFT however, with a larger number of adjustable parameters. The prediction of the VLE is satisfactorily in the ternary systems and with similar quality of all considered models. Larger deviations occur for the prediction of the LL(L)E in the ternary systems. The results of the ESD-EoS were, with one exception, each time better than those of the activity coefficient models. There is no significant difference between the prediction of the ternary systems for the ESD-EoS and the PC-SAFT.

[pt] O setor da refrigeração possui um papel essencial e crescente na economia global, com um aumento na quantidade de sistemas operantes. A necessidade de desenvolver novos refrigerantes tem sido cada vez mais frequente, a fim de atender a legislações ambientais cada vez mais rigorosas. Igualmente, medidas envolvendo a introdução de novos materiais, como os nanofluidos, tem sido uma constante. Neste trabalho, um sistema de refrigeração usando uma mistura nanolubrificante POE-diamante e refrigerante R410A foi simulado. Dados experimentais cedidos pela Universidade Federal de Uberlândia (UFU) foram usados para a elaboração e validação do modelo. O simulador utiliza a equação de Peng-Robinson para o cálculo das propriedades termodinâmicas e o método de fronteira móvel para a modelagem dos trocadores. O impacto das nanopartículas em relação aos parâmetros críticos foi avaliado a partir do princípio do isomorfismo e da natureza de ambos os materiais: fluido base e nanopartículas. A convergência da simulação do ciclo de refrigeração foi obtida com o método do simplex modificado, que mostrou-se adequado para tal aplicação, apresentando convergência satisfatória em todos os casos. As temperaturas de evaporação, condensação e de descarga do compressor são obtidas a partir das condições de operação do compressor, dos dois fluidos de transferência de calor, do grau de superaquecimento no evaporador e também do grau de subresfriamento no condensador. Superfícies de resposta foram criadas a fim de avaliar o efeito de cada uma das variáveis (temperatura de evaporação, frequência do compressor e concentração de nanopartículas) utilizadas no estudo do coeficiente de performance (COP), da capacidade frigorífica e da potência do compressor. A temperatura de evaporação possui um impacto significativo sobre a capacidades frigorífica e o COP, enquanto que a potência é mais afetada pela frequência do compressor. A concentração de nanopartículas, apesar de possuir um efeito marginal, não deve ser desprezada, devido à modificação que causa sobre as propriedades termofísicas da mistura. / [en] The refrigeration sector has an essential and growing role in the global economy, with an increase in the number of operating systems. The need to develop new refrigerants has been increasingly frequent, in order to meet increasingly stringent environmental legislation. Equally, measures involving the introduction of new materials, such as nanofluids, have been a constant. In this work, a cooling system using a POE-diamond nanolubricant mixture and R410A refrigerant was simulated. Experimental data provided by the Federal University of Uberlândia (UFU) were used for the elaboration and validation of the model. The simulation uses the Peng-Robinson equation to calculate thermodynamic properties and the moving-boundary method for modeling the heat exchangers. The impact of the nanoparticles in relation to critical parameters was evaluated based on the principle of isomorphism and the nature of both materials: base fluid and nanoparticles. The convergence of the refrigeration cycle simulation was obtained with the modified simplex method, which proved to be adequate for such application, presenting satisfactory convergence in all cases. Evaporation,condensation and discharge temperatures are obtained from the operating conditions of compressor and both heat transfer fluids, the degree of superheating in the evaporator and also the degree of subcooling in the condenser. Response surfaces were created in order to evaluate the effect of each of the variables (evaporation temperature, compressor frequency and nanoparticle concentration) used in the study of the performance coefficient (COP), refrigeration capacity and compressor power. Results have shown that the evaporation temperature has a significant impact on the cooling capacity and the COP, while the power is mainly affected by the compressor frequency. The nanoparticles concentration, despite having a more attenuated effect, should not be neglected, due to the change it causes to the mixture thermophysical properties.

<p>  </p> <p>This work explored the dynamic behavior and failure mechanisms of an additively manufactured high-entropy alloy (HEA) when subjected to high-strain rate shock impacts. A laser-induced projectile impact testing (LIPIT) setup was used to study the dynamic behavior of the Cantor alloy CoCrFeMnNi samples manufactured using a directed-energy deposition technique. HEA flyers were accelerated by a pulse laser to velocities up to 1 km/s prior to impact with lithium fluoride glass windows. A photon Doppler velocimetry (PDV) system recorded the velocity of the flyer during the acceleration and subsequent impact. From this velocity profile, the Hugoniot coefficient and sound speed of the HEA samples were determined.</p> <p><br></p> <p>Upon determination of key shock parameters, spallation occurring due to shock was analyzed. Using the same LIPIT and PDV systems as the earlier testing, aluminum flyers of various thicknesses were accelerated into HEA samples. The back-surface velocity profiles of the HEA samples showed a characteristic “pullback” caused by the interaction of the tensile stress waves indicative of spall occurrence in the material. The magnitude of this pullback and the material properties determined in the first experiments allow for the measurement of spall strength at various strain-rates. This data is compared to previous data looking at similar HEAs manufactured using traditional methods. A comparison of this data showed that the spall strength of the HEA samples was equivalent to that of similar alloys but at significantly higher strain rates. As an increased strain-rate tends to result in increased spall strengths, further examination was needed to determine the reasons for this decreased spall strength in the AM samples.</p> <p><br></p> <p>Post-shock specimen recovery allowed for the failure mechanisms behind the spallation to be observed. Scanning electron microscope (SEM) images of the cross-section of the samples showed ductile fracture and void growth outside of the predicted spall region. Further imaging using energy dispersive spectroscopy (EDS) showed the presence of potentially chromium-oxide deposits in regions outside of the predicted spall plane. It is hypothesized that these regions created nucleation points about which spallation occurred. Thus, to achieve spall strength in AM HEAs equivalent to strengths in traditionally-casted alloys, the AM sample must be refined to reduce the occurrence of these deposits and voids.  </p>

<p> Understanding the behavior of liquid hydrocarbon propellants under high pressure and temperature conditions is a crucial step towards improving the performance of modern-day combustion engines (liquid rocket engines, diesel engines, gas turbines and so on) and designing the next generation ones. Under such harsh thermodynamic conditions (high P&T) propellent droplets may experience anywhere from sub-to-trans-to-supercritical regime. The focus of this research is to explore the dynamics of the vapor-liquid two phase system formed by a liquid hydrocarbon fuel (n-heptane or n-dodecane) and ambient (nitrogen) over a wide range of P&T leading up to the mixture critical point and beyond. Molecular dynamics (MD) has been used as the primary tool in this research along with other tools like: phase stability calculations based on Gibb’s work, Peng Robinson equation of state, density gradient theory and neural networks.</p>