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Thermodynamic modelling of hydrocarbon-chains and light-weight supercritical solventsLombard, James Edward 03 1900 (has links)
Thesis (MEng)--Stellenbosch University, 2015. / ENGLISH ABSTRACT: Long-chain hydrocarbons are of value to numerous lucrative industries. Due to the low
volatility and close melting and boiling points of these solutes, traditional fractionation
methods lack the required selectivity for separation and cause thermal degradation of the
product.
This project investigates the feasibility of Supercritical Fluid Extraction (SFE) for processing
these systems, with the primary objective of modelling the high-pressure vapour-liquid
equilibrium (VLE) properties of hydrocarbon solutes with a light-weight solvent using a semiempirical
equation of state (EOS). Pure component vapour pressures and saturated liquid
volumes are also investigated.
A thorough investigation into the phase behaviour of the n-alkanes, 1-alcohols, carboxylic
acids and esters in light weight supercritical solvents CO2, ethane and propane revealed that
the solute structure and temperature largely influence the solute solubility and process
feasibility. Good selectivity amongst the various solutes was observed for all three solvents,
but very high pressures were required for complete miscibility using CO2 (exceeding 30
MPa). The quadrapole moment of CO2 further leads to complexities in phase behaviour such
as temperature and density inversions (CO2/alkanes and CO2/alcohols) and 3-phase regions
within the operating range. Simple linear trends in pressure vs. carbon number and
temperature were observed for all the considered series using ethane and propane and these
solvents were thus selected for conducting the modelling for this study.
A thorough review of semi-emperical EOS models from literature revealed that the simple
cubic equations of state (CEOSs) provide a promising modelling approach for SFE
applications due to their simplicity, flexibility and reliability.
The simple Peng-Robinson (PR) and Soave-Redlich-Kwong (SRK) EOSs provide good
correlation of vapour pressure (%AAD below 5 %) for all the series over a large carbon
number range (up to nC20), provided a two parameter alpha function is used. A 3rd parameter
in the volume dependence for Patel-Teja (PT) EOS provides considerable improvement over
the PR and SRK EOSs for satureate liquid volume correlations of the non-polar solutes
(alkanes and esters), but offers virtually no advantage for the more polar alcohols and acids.
The CEOSs therefore suffer clear limitations in simultaneous representation of these
saturation properties (vapour pressure and liquid molar volume) for the systems of interest.
Good correlations of high pressure binary VLE data were obtained using CEOSs available in
the Aspen Plus ® simulator (% AAD in P, T and X2 generally below 1 % and ranging from 4 to 12 % for Y2 for all series) provided that two binary interaction parameters (BIPs) are used
in the model mixing rules, irrespective of the model used. Aspen Plus ® was further validated
as a reliable thermodynamic tool by comparing model fits using the RK-ASPEN model with
parameters obtained from the Aspen Plus ® data regression routine and computational
methods used in self-developed MATLAB software. Very similar results were obtained for
both computational methods, which encourages the use of Aspen Plus ® for process
modelling in SFE applications.
A statistical sensitivity analysis into the relative effect and interactions between 6 modelling
factors in applying the CEOSs revealed that the mixing rules, temperature and solute structure
had the largest effect on the correlation of the high pressure VLE, with the pure component
limit having negligible effect once BIPs are fitted to data. A significant interaction was,
however, observed between the pure component model and the solute structure and
temperature, which suggest that accurate correlation of mixture VLE does not solely rely on
appropriate mixing rule selection, but also the pure model.
Binary interaction parameters (BIPs) in model mixing rules were found to become
intercorrelated when more than one are used, greatly impeding the development of
generalized correlations. BIPs were also found to be sensitive to the pure component limit
(alpha function and pure constants used), the temperature, the combining rules used and
possibly the fluid density. These factors should all be taken into account systematically for
developing generalized correlations which therefore fell outside the scope of this study.
Recommendations were, however, made on how the MATLAB software developed in this
study can be used to both expand the size of the statistical analysis already conducted into
relevant modelling factors and to develop new generalized correlations for BIPs and new
mixing rules. / AFRIKAANSE OPSOMMING: Lang-ketting koolwaterstowwe is van waarde in talle winsgewende industriële toepassings.
Vanweë die lae vlugbaarheiden ooreenstemmende kook- en smeltpunte van hierdie
molekules, toon tradisionele fraktioneringsmetodes nie die nodige selektiwiteit vir ekstraksie
nie en veroorsaak bonop termiese degradering van die produk.
Hierdie projek ondersoek dus die lewensvatbaarheid van superkritiese ekstraksie vir die
prosesering van hierdie sisteme, met primêre fokus op die modellering van die hoë-druk
damp-vloeistof ewewig eienskappe van koolwaterstowwe opgelos in ‘n lae-massa
oplosmiddel met gebruik van ‘n semi-empiriese toestandsvergelyking. Suiwer-komponent
dampdrukke en versadigde vloeistof volumes word ook ondersoek.
‘n Deeglike ondersoek na die fasegedrag van die n-alkane, 1-alkohole, korboksiel-sure asook
esters in lae-massa superkritiese oplosmidds CO2, etaan en propaan toon dat die struktuur van
die opgeloste stof en die temperatuur ‘n groot invloed het op die oplosbaarheid en proses
lewensvatbaarheid. Goeie selektiwiteit tussen die verskillende koolwaterstowwe was
waargeneem vir al drie oplosmiddels, alhoewel baie hoë drukke nodig was vir totale
vermenging van die fases in CO2 (hoër as 30 MPa). Die quadrupool moment van CO2
veroorsaak verder ongewenste kompleksiteite in fase gedrag soos temperatuuren digtheid
inversies (CO2/alkane en CO2/alkohole) en 3-fase-gebiede in die bedryfs-kondisies.
Eenvoudige lineêre tendense in druk tenoor die koolstofnommer van die opgeloste stof asook
die temperatuur was waargeneem vir al die ondersoekte koolwaterstof reekse in etaan en
propaan en hierdie oplosmiddels was dus gekies vir die modellering vir hierdie studie.
'n Deeglike oorsig van semi-empiriese toestandsvergelykings uit die literatuur het getoon dat
die eenvoudige kubiese toestandsvergelykings ‘n belowende modelleringsbenadering bied vir
superkritiese ekstraksie toepassings vanweë hul eenvoudigeid, buigsaamheid
enbetroubaarheid.
Die eenvoudige Peng-Robinson (PR) en Soave-Redlich-Kwong (SRK) toestandsvergelykings
bied goeie korrelasie van suiwer dampdruk (foute laer as 5 %) vir alle koolwaterstowwe oor
‘n groot koolstofnommer gebied (tot by nC20), met die voorwaarde dat ‘n 2 parameter alpha
funksie gebruik word. ‘n 3rde parameter in die volume afhanklikheid van die Patel-Teja (PT)
toestandsvergelyking bied ‘n beduidende verbetering in die passing van die versadigde
vloeistof volume vir die nie-polêre koolwaterstowwe (n-alkane en die esters), maar bied geen
voordeel vir die meer polêre alkohole en karkoksiel sure nie. Die kubiese modelle toon dus
duidelike beperkings vir die gelyktydige voorstelling van hierdie versadigingde eienskappe
(dampdruk en vloeistof volume) vir die sisteme van belang.
Goeie korrelasie van hoë druk binêre damp-vloeistof ewewig data was verkry deur gebruik
van die kubiese toestandsvergelykings beskikbaar inAspen Plus ® (fout in P, T en X2 tipies
laer as 1 % en van 4 tot 12 % vir Y2 vir alle sisteme), met die voorwaarde dat 2 binêre
interaksie parameters gebuik word in die model mengreëls, onafhanklik van die model. Aspen
Plus ® was verder bekraktig as ‘n betroubare termodinamiese hulpmiddel deur model
passings te vergelyk met die RK-ASPEN model tussen gevalle waar parameters verkry is deur
die beskikbare regressie metode in Aspen Plus ® en metodes gebruik in self-ontwikkelde
MATLAB sagteware. Eenderse resultate was verkry vir beide berekeningsmetodes, wat die
gebruik van Aspen Plus ® vir prosesmodellering in superkritiese ekstrasie toepassings
aanmoedig.
‘n Satistiese sensitiwiteits analise op die relatiewe effek en interaksies tussen 6
modelleringsfaktore in die toepassing van die kubiese toestandsvergelykings het gevind dat
die mengreëls, temperatuur en die stuktuur van die opgeloste stof die grootste effek op die
korrelasie van hoë druk binêre damp-vloeistof ewewig het, met ‘n weglaatbare effek vandie
suiwerkomponent limiet waargeneem sodra binêre interaksie parameters gepas is aan data. ‘n
Beduidende interaksie was wel waargeneem tussen die suiwerkomponent model en die
struktuur van die opgeloste stof asook die temperatuur, wat daarop dui dat akurate korrelasie
van mengsel damp-vloeistof ewewig nie slegs afhanklink is van ‘n gepaste keuse van
mengreëls nie, maar ook die suiwer-komponent model.
Binêre interaksie parameters in die model mengreëls ondergaan inter-korrelasie wanneer
meer as een interaksie parameter gebruik word, wat die ontwikkeling van algemeen toepaslike
korrelasies grotendeels belemmer. Binêre interaksie parameters was ook bevind om sensitief
te wees tot die suiwer component limiet (alpha funksie en suiwer konstantes wat gebruik is),
die temperatuur, die kombineringsreëls en moontlik die vloeistof digtheid. Hierdie faktore
moet dus almal sistematies in ag geneem word wanneer algemeen toepaslike korrelasies
ontwikkel word, wat dus buite die omvang van die huidge studie val. Aanbevelings was wel
gemaak vir hoe die MATLAB sagteware ontwikkel vir hierdie studie gebruik kan word om
beide die betaande statistiese analise uit te brei, asook nuwe korrelasies vir binêre interaksies
parameters en nuwe mengreëls te ontwikkel.
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Time-resolved lattice measurements of shock-induced phase transitions in polycrystalline materialsMilathianaki, Despina 08 October 2010 (has links)
The response of materials under extreme temperature and pressure conditions is a topic of great significance because of its relevance in astrophysics, geophysics, and inertial confinement fusion. In recent years, environments exceeding several hundred gigapascals in pressure have been produced in the laboratory via laser-based dynamic loading techniques. Shock-loading is of particular interest as the shock provides a fiducial for measuring time-dependent processes in the lattice such as phase transitions. Time-resolved x-ray diffraction is the only technique that offers an insight into these shock-induced processes at the relevant spatial (atomic) and temporal scales.
In this study, nanosecond resolution x-ray diffraction techniques were developed and implemented towards the study of shock-induced phase transitions in polycrystalline materials. More specifically, the capability of a focusing x-ray diffraction geometry in high-resolution in situ lattice measurements was demonstrated by probing shock-compressed Cu and amorphous metallic glass samples. In addition, simultaneous lattice and free surface velocity measurements of shock-compressed Mg in the ambient hexagonal close packed (hcp) and shock-induced body centered cubic (bcc) phases between 12 and 45 GPa were performed. These measurements revealed x-ray diffraction signals consistent with a compressed bcc lattice above a shock pressure of 26.2±1.3 GPa, thus capturing for the first time direct lattice evidence of a shock-induced hcp to bcc phase transition in Mg. Our measurement of the hcp-bcc phase boundary in Mg was found to be consistent with the calculated boundary from generalized pseudopotential theory in the pressure and temperature region intersected by the principal shock Hugoniot. Furthermore, the subnanosecond timescale of the phase transition implied by the shock-loading conditions was in agreement with the kinetics of a martensitic transformation. In conclusion, we report on the progress and future work towards time-resolved x-ray diffraction measurements probing solid-liquid phase transitions in high Z polycrystalline materials, specifically Bi. / text
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Studies of Material Properties using <i>Ab Initio</i> and Classical Molecular DynamicsKoči, Love January 2008 (has links)
<p>In this thesis, material properties have been examined under extreme conditions in computer-based calculations.</p><p>The research on iron (Fe), nickel (Ni), and ferropericlase (Mg<sub>1-x</sub>Fe<sub>x</sub>O) are not only important for our understanding of the Earth, but also for an improved knowledge of these materials <i>per se</i>.</p><p>An embedded-atom model for Fe demonstrated to reproduce properties such as structure factors, densities and diffusion constants, and was employed to evaluate temperature gradients at Earth core conditions. A similar interaction together with a two-temperature method was applied for the analysis of shock-induced melting of Ni. For Mg<sub>1-x</sub>Fe<sub>x</sub>O, the magnetic transition pressure was shown to increase with iron content. Furthermore, the C<sub>44</sub> softening with pressure and iron composition supports the experimentally observed phase transition for Mg<sub>0.8</sub>Fe<sub>0.2</sub>O at 35 GPa.</p><p>The properties of high density helium (He) is of great interest as the gas is one of the most abundant elements in the solar system. Furthermore, He and neon (Ne) are often used as pressure media in diamond anvil cells. The melting of He showed a possible fcc-bcc-liquid transition starting at T=340 K, P=22 GPa with a Buckingham potential, whereas the bcc phase was not seen with the Aziz form. For Ne, Monte Carlo calculations at ambient pressure showed very accurate results when extrapolating the melting temperatures to an infinite cluster limit. At high pressure, a one-phase <i>ab initio</i> melting curve showed a match with one-phase L-J potential results, which could imply a correspondence between <i>ab initio</i>/classical one-phase/two-phase calculations.</p><p>In the search for hard materials, <i>ab initio</i> calculations for four TiO<sub>2</sub> phases were compared. Just as imposed by experiment, the cotunnite phase was found to be very hard. The anomalous elastic behavior of the superconducting group-<i>V</i> metals V, Nb, Ta was found to be related to shrinking nesting vectors and the electronic topological transition (ETT).</p>
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Experimental Determination and Equation of State Modeling of High-Pressure Fluid BehaviorWu, Yue 25 November 2013 (has links)
High-pressure solution behavior such as density and phase behavior is a critical fundamental property for the design and optimization of various chemical processes, such as distillation and extraction in the production and purification of oils, polymers, and other natural materials. In this PhD study, solution behavior data are experimentally determined and equation of state (EoS) modeled for n-hexadecane, n-octadecane, n-eicosane, methylcyclohexane, ethylcyclohexane, cis-1,2-dimethylcyclohexane, cis-1,4-dimethylcyclohexane, trans-1,4-dimethylcyclohexane, o-xylene, m-xylene, p-xylene, and 2-methylnaphthalene at temperatures to 525 K and pressures to 275 MPa. A variable-volume view cell coupled with a linear variable differential transformer is used for the high-pressure determination. The reported density data are less than 0.4% of available literature data, which is within the estimated accumulated experimental uncertainty, 0.75%. Special attention is paid to the effect of architectural differences on the resultant high-pressure solution behavior. The reported data of low molecular weight hydrocarbons are modeled with Peng-Robinson (PR) equation of state (EoS), high-temperature high-pressure volume-translated cubic (HTHP VT-cubic) EoS, and perturbed-chain statistical fluid theory (PC-SAFT) EoS. The three pure-component parameters in PC-SAFT EoS can be either obtained from literature or from a group contribution (GC) method. Generally, PR EoS gives the worst predictions and HTHP VT-cubic EoS provides modest improvements over the PR EoS, but both of the equations underpredict the densities at high pressures. On the other hand, PC-SAFT EoS, with parameters from the literature or from a GC method, gives the improved density predictions with respect to PR EoS and HTHP VT-cubic EoS, although an overprediction of densities is found at high pressures. Model calculations also highlight the capability of these equations to account for the different densities observed for the hydrocarbon isomers. However, none of the EoS investigated in this study can fully account for the effect of isomeric structural differences on the high-pressure densities. For a better prediction of densities at high pressures, a new set of PC-SAFT pure-component parameters are obtained from a fit of the experimental density data obtained in this study and the mean absolution percent deviation is within 0.4%. The experimental technique and PC-SAFT EoS modeling method are extended to a star polymer-propane mixture. Star polymers with a fixed number of arms have a globular structure that does not promote chain entanglements. Star polymers can be synthesized with a large number of functional groups that can be readily modified to adjust their physical properties for specific applications in the areas of catalysis, coatings, lubrication, and drug delivery. In this study, a star polymer with a divinylbenzene core and statistically random methacrylate copolymer arms is synthesized with reversible addition-fragmentation-transfer method and fractionated with supercritical carbon dioxide and propane to obtain fractions with low molecular weight polydispersity. The phase behavior and density behavior are experimentally determined in supercritical propane for fractionated star polymers and the corresponding linear copolymer arms at temperatures to 423 K and pressures to 210 MPa. Experimental data are presented on the impact of the molecular weight, the backbone composition of the lauryl and methylmethacrylate repeat units in the copolymer arms, and the DVB core on the polymer-propane solution behavior. The star polymer is significantly more soluble due to its unique structure compared with the solubility of the linear copolymer arms in propane. The resultant phase behavior for the two homopolymers and the copolymers in propane are modeled using the PC-SAFT and copolymer PC-SAFT EoS, which give reasonable predictions for both phase behavior and density behavior. Model calculations are not presented for the phase behavior of the star polymers in propane since the PC-SAFT approach is not applicable for star polymer structures.
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NEUTRON STAR MASS–RADIUS CONSTRAINTS OF THE QUIESCENT LOW-MASS X-RAY BINARIES X7 AND X5 IN THE GLOBULAR CLUSTER 47 TUCBogdanov, Slavko, Heinke, Craig O., Özel, Feryal, Güver, Tolga 07 November 2016 (has links)
We present Chandra/ACIS-S subarray observations of the quiescent neutron star (NS) low-mass X-ray binaries X7 and X5 in the globular cluster 47 Tuc. The large reduction in photon pile-up compared to previous deep exposures enables a substantial improvement in the spectroscopic determination of the NS radius and mass of these NSs. Modeling the thermal emission from the NS surface with a non-magnetized hydrogen atmosphere and accounting for numerous sources of uncertainties, we obtain for the NS in X7 a radius of R = 11.1(-0.7)(+0.8) km for an assumed stellar mass of M = 1.4 M-circle dot (68% confidence level). We argue, based on astrophysical grounds, that the presence of a He atmosphere is unlikely for this source. Due to the excision of data affected by eclipses and variable absorption, the quiescent low-mass X-ray binary X5 provides less stringent constraints, leading to a radius of R = 9.6(-1.1)(+0.9) km, assuming a hydrogen atmosphere and a mass of M. =. 1.4 Me. When combined with all existing spectroscopic radius measurements from other quiescent low-mass X-ray binaries and Type I X-ray bursts, these measurements strongly favor radii in the 9.9-11.2 km range for a similar to 1.5 M-circle dot NS and point to a dense matter equation of state that is somewhat softer than the nucleonic ones that are consistent with laboratory experiments at low densities.
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Equações de estado do plasma de quarks e glúons e suas aplicações / Quark gluon plasma equation of state and applicationsSanches Junior, Samuel Mendes 09 November 2018 (has links)
O plasma de quarks e glúons é um assunto que vem sendo muito estudado nos últimos anos, devido ao advento dos colisores de partículas modernos e os avanços nas pesquisas relacionadas a estrelas compactas. Assim, nesta tese tivemos como objetivo principal o estudo deste plasma. Para isto, aprimoramos uma equação de estado desenvolvida pelo nosso grupo, na qual foi adicionada a interação com um campo magnético constante. De posse desta nova equação de estado, que é formulada a partir da técnica de aproximação de campo médio, fizemos diversas aplicações. Em particular, no estudo de propagação de ondas lineares e não lineares, com o objetivo de verificar se a causalidade e estabilidade são respeitadas. Resolvemos a equação de Tolman-Oppenheimer-Volkoff para obter o diagrama massa-raio para uma estrela de quarks compacta. Estudamos como é a evolução temporal do Universo primordial resolvendo as equações de Friedmann e a evolução temporal de bolhas do plasma de quarks e glúons no gãs de hádrons (e também de bolhas de gás de hádrons no plasma de quarks e glúons) utilizando a equação de Rayleigh-Plesset relativística. / The quark gluon plama is a subject that has been actively studied in recent years, due to the advent of modern particle colliders and advances in research related to compact stars. Thus, in this thesis we had as main goal the study of this plasma. For this, we improved an equation of state developed by our group, where an interaction with a constant magnetic field was added. With this new equation of state, which is formulated from the mean field approximation technique, we made several applications. As in the study of propagation of linear and non-linear waves, with the goal of verifying whether the causality and stability are respected. We solved the Tolman-Oppenheimer-Volkoff equation to obtain the mass-radius diagram for a compact quark star. We study how the temporal evolution of the primordial Universe by solving Friedmanns equations and the temporal evolution of bubbles of quark gluon plasma in a hadrons gas (and also of bubbles of hadrons gas in a quark gluon plasma) using the relativistic Rayleigh-Plesset equation.
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First-Principles Studies of Energetic MaterialsConroy, Michael W 26 October 2007 (has links)
First-principles density functional theory calculations were performed on a number of important energetic molecular crystals, pentaerythritol tetranitrate (PETN), cyclotetramethylene tetranitramine (HMX), cyclotrimethylene trinitramine (RDX), and nitromethane. Simulations of hydrostatic and uniaxial compressions, as well as predictions of ground-state structures at ambient conditions, were performed using the DFT codes CASTEP and VASP.
The first calculations done with CASTEP using GGA-PW yielded reasonable agreement with experiment for the calculated isothermal EOS for PETN-I from hydrostatic compression data, yet the EOS for β -HMX shows substantial deviation from experiment. Interesting anisotropic behavior of the shear-stress maxima were exhibited by both crystals upon uniaxial compression. It was predicted that the <100> direction, the least sensitive direction of PETN, has significantly different values for shear stress maxima τyx and τzx, in contrast to the more sensitive directions, <110> and <001>. In addition, non-monotonic dependence of one of the shear stresses as a function of strain was observed upon compression of PETN in the <100> direction.
VASP calculations were later performed, and the results yielded good qualitative agreement with available experimental data for the calculated isothermal EOS and equilibrium structures for PETN-I, β-HMX, α-RDX, and nitromethane. Using VASP, uniaxial compression simulations were performed in the <100>, <010>, <001>, <110>, <101>, <011>, and <111> directions for all crystals up to the compression ratio V/V0 = 0.70. The VASP calculations of PETN reproduced the CASTEP results of significantly different values of τyx and τzx for the insensitive <100> compression, and relatively high and equal values of τyx and τzx for the sensitive <110> and <001> compressions. A correlation between this behavior of shear stress upon uniaxial compression and sensitivity was suggested, and predictions of anisotropic sensitivity of HMX, RDX, and nitromethane were made.
Further analysis of the VASP results for PETN do not indicate a correlation between sensitivity and shear stress maxima as a function of longitudinal stress, where longitudinal stress is an appropriate experimental independent variable for comparison. The validity of a correlation between shear stress maxima and sensitivity requires further investigation. Further characterization of the anisotropic constitutive relationships in PETN was performed.
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Applications of the octet baryon quark-meson coupling model to hybrid stars.Carroll, Jonathan David January 2010 (has links)
The study of matter at extreme densities has been a major focus in theoretical physics in the last half-century. The wide spectrum of information that the field produces provides an invaluable contribution to our knowledge of the world in which we live. Most fascinatingly, the insight into the world around us is provided from knowledge of the intangible, at both the smallest and largest scales in existence. Through the study of nuclear physics we are able to investigate the fundamental construction of individual particles forming nuclei, and with further physics we can extrapolate to neutron stars. The models and concepts put forward by the study of nuclear matter help to solve the mystery of the most powerful interaction in the universe; the strong force. In this study we have investigated a particular state-of-the-art model which is currently used to refine our knowledge of the workings of the strong interaction and the way that it is manifested in both neutron stars and heavy nuclei, although we have placed emphasis on the former for reasons of personal interest. The main body of this work has surrounded an effective field theory known as Quantum Hadrodynamics (QHD) and its variations, as well as an extension to this known as the Quark-Meson Coupling (QMC) model, and variations thereof. We further extend these frameworks to include the possibility of a phase transition from hadronic matter to deconfined quark matter to produce hybrid stars, using various models. We have investigated these pre-existing models to deeply understand how they are justified, and given this information, we have expanded them to incorporate a modern understanding of how the strong interaction is manifest. / http://proxy.library.adelaide.edu.au/login?url= http://library.adelaide.edu.au/cgi-bin/Pwebrecon.cgi?BBID=1458960 / Thesis (Ph.D.) -- University of Adelaide, School of Chemistry and Physics, 2010
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Studies of Material Properties using Ab Initio and Classical Molecular DynamicsKoči, Love January 2008 (has links)
In this thesis, material properties have been examined under extreme conditions in computer-based calculations. The research on iron (Fe), nickel (Ni), and ferropericlase (Mg1-xFexO) are not only important for our understanding of the Earth, but also for an improved knowledge of these materials per se. An embedded-atom model for Fe demonstrated to reproduce properties such as structure factors, densities and diffusion constants, and was employed to evaluate temperature gradients at Earth core conditions. A similar interaction together with a two-temperature method was applied for the analysis of shock-induced melting of Ni. For Mg1-xFexO, the magnetic transition pressure was shown to increase with iron content. Furthermore, the C44 softening with pressure and iron composition supports the experimentally observed phase transition for Mg0.8Fe0.2O at 35 GPa. The properties of high density helium (He) is of great interest as the gas is one of the most abundant elements in the solar system. Furthermore, He and neon (Ne) are often used as pressure media in diamond anvil cells. The melting of He showed a possible fcc-bcc-liquid transition starting at T=340 K, P=22 GPa with a Buckingham potential, whereas the bcc phase was not seen with the Aziz form. For Ne, Monte Carlo calculations at ambient pressure showed very accurate results when extrapolating the melting temperatures to an infinite cluster limit. At high pressure, a one-phase ab initio melting curve showed a match with one-phase L-J potential results, which could imply a correspondence between ab initio/classical one-phase/two-phase calculations. In the search for hard materials, ab initio calculations for four TiO2 phases were compared. Just as imposed by experiment, the cotunnite phase was found to be very hard. The anomalous elastic behavior of the superconducting group-V metals V, Nb, Ta was found to be related to shrinking nesting vectors and the electronic topological transition (ETT).
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QCD equation of state of hot deconfined matter at finite baryon density : a quasiparticle perspectiveBluhm, Marcus 19 January 2009 (has links) (PDF)
The quasiparticle model, based on quark and gluon degrees of freedom, has been developed for the description of the thermodynamics of a hot plasma of strongly interacting matter which is of enormous relevance in astrophysics, cosmology and for relativistic heavy-ion collisions as well. In the present work, this phenomenological model is extended into the realm of imaginary chemical potential and towards including, in general, different and independent quark flavour chemical potentials. In this way, nonzero net baryon-density effects in the equation of state are self-consistently attainable. Furthermore, a chain of approximations based on formal mathematical manipulations is presented which outlines the connection of the quasiparticle model with the underlying gauge field theory of strong interactions, QCD, putting the model on firmer ground. A comparison of quasiparticle model results with available lattice QCD data for, e. g., basic bulk thermodynamic quantities and various susceptibilities such as diagonal and off-diagonal susceptibilities, which provide a rich and sensitive testing ground, is found to be successful. Furthermore, different thermodynamic quantities and the phase diagram for imaginary chemical potential are faithfully described. Thus, the applicability of the model to extrapolate the equation of state known from lattice QCD at zero baryon density to nonzero baryon densities is shown. In addition, the ability of the model to extrapolate results to the chiral limit and to asymptotically large temperatures is illustrated by confrontation with available first-principle lattice QCD results. These extrapolations demonstrate the predictive power of the model. Basing on these successful comparisons supporting the idea that the hot deconfined phase can be described in a consistent picture by dressed quark and gluon degrees of freedom, a reliable QCD equation of state is constructed and baryon-density effects are examined, also along isentropic evolutionary paths. Scaling properties of the equation of state with fundamental QCD parameters such as the number of active quark flavour degrees of freedom, the entering quark mass parameters or the numerical value of the deconfinement transition temperature are discussed, and the robustness of the equation of state in the regions of small and large energy densities is shown. Uncertainties arising in the transition region are taken into account by constructing a family of equations of state whose members differ from each other in the specific interpolation prescription between large energy density region and a realistic hadron resonance gas equation of state at low energy densities. The obtained family of equations of state is applied in hydrodynamic simulations, and the implications of variations in the transition region are discussed by considering transverse momentum spectra and differential elliptic flow of directly emitted hadrons, in particular of strange baryons, for both, RHIC top energy and LHC conditions. Finally, with regard to FAIR physics, implications of the possible presence of a QCD critical point on the equation of state are outlined both, in an exemplary toy model and for an extended quasiparticle model.
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