On Model Design of a Surrogate Fuel Formulation

Author(s):  
Nadezhda A. Slavinskaya ◽  
Anton Zizin ◽  
Manfred Aigner

Calculations of evaporation characteristics (distillation curve, two-phase diagram, and critical points) of surrogates are described in detail. The efficiency of some surrogate blends, represented in literature, in reflecting the evaporation characteristics was analyzed. Based on the analysis, the chemical capabilities of surrogate models are not linked to their abilities to reflect the phase-equilibrium properties of real fuel. It is shown that model design of practical fuels must include the phase-equilibrium and distillation curve calculations. A surrogate mixture was selected, which closely matches the boiling-point curve and two-phase diagram for jet-A. Next, physical properties of reference fuel were taken into consideration: combustion enthalpy, formation enthalpy, molar weight, approximate formula (carbon per hydrogen ratio), sooting tendency index, critical point, two-phase diagram, and distillation curve.

Author(s):  
Nadezhda A. Slavinskaya ◽  
Anton Zizin ◽  
Manfred Aigner

Calculations of evaporation characteristics (distillation curve, two-phase diagram, critical points) of surrogates are described in detail. The efficiency of some surrogate blends, represented in literature, in reflecting the evaporation characteristics was analysed. Based on the analysis, the chemical capabilities of surrogate models are not linked to their abilities to reflect the phase equilibrium properties of real fuel. It is shown, that blending of pure hydrocarbons must begin with the phase equilibrium and distillation curve calculations. A surrogate mixture was selected which closely matches the boiling-point curve and two phase diagram for Jet-A.


2012 ◽  
Vol 503-504 ◽  
pp. 390-395
Author(s):  
Shang Yong Li ◽  
Yuan Hu ◽  
Gang Xie ◽  
Jun Han Li

The typical chemical reactions of metal were analyzed in this paper, and the two-phase equilibrium line calculated model was obtained. By use of the physical properties database, the design of chemical reactions and the compounds were to be determined. Through the calculating the two-phase point and three-phase point ,the predominance area phase diagram algorithm based on the physical properties database was formed, which has clear physical meaning and accuracy calculation result, and also whose result was consistent with that of the literature.


2015 ◽  
Vol 6 ◽  
pp. 1811-1820 ◽  
Author(s):  
Aram S Shirinyan

In isolated bimetallic nanoscale systems the limit amount of matter and surface-induced size effects can change the thermodynamics of first-order phase transformation. In this paper we present theoretical modification of Gibbs free energy concept describing first-order phase transformation of binary alloyed nanoparticles taking into account size effects as well as depletion and hysteresis effects. In such a way the hysteresis in a form of nonsymmetry for forth and back transforming paths takes place; compositional splitting and the loops-like splitted path on the size dependent temperature–composition phase diagram occur. Our calculations for individual Cu–Ni nanoparticle show that one must differentiate the solubility curves and the equilibrium loops (discussed here in term of solidification and melting loops). For the first time we have calculated and present here on the temperature–composition phase diagram the nanomelting loop at the size of 80 nm and the nanosolidification loop at the size of 25 nm for an individual Cu–Ni nanoparticle. So we observe the difference between the size-dependent phase diagram and solubility diagram, between two-phase equilibrium curves and solubility curves; also intersection of nanoliquidus and nanosolidus is available. These findings lead to the necessity to reconsider such basic concepts in materials science as phase diagram and solubility diagram.


Author(s):  
N. A. Slavinskaya ◽  
A. Zizin ◽  
U. Riedel

The present paper describes the proposed strategy of fuel model design based on identification of chemical and physical criteria for the selection of initial formula of the reference fuel. The first 8 criteria established and studied in previous papers so far are combustion enthalpy, formation enthalpy, molecular weight, C/H-ratio, sooting tendency index, critical point, two-phase diagram, and distillation curve. With these criteria established, the following candidate formula of the kerosene surrogate blend is defined and optimized to adequately mimic the properties of the real fuel: 10% n-propylcyclohexane, 13% iso-octane, 20% n-dodecane, 23% 1-methylnaphthalene, and 32% n-hexadecane. In this work, the ignition delay time has been studied as the next optimization criterion. To keep the model size small, the core reaction mechanism — the skeletal kinetics of n-heptane and iso-octane combustion including aromatics formation, developed earlier — is extended by n-propylcyclohexane, 1-methylnaphthalene, n-dodecane, and n-hexadecane sub-models. The lumped mechanisms for larger n-alkanes are constructed in a similar way to that for n-decane. The n-propylcyclohexane oxidation sub-model is derived from a skeletal mechanism for the low and high temperature cyclohexane oxidation. Reactions for 1-methylnaphthlene oxidation are included in the sub-mechanism for the formation of aromatics up to 5 ringed molecules. The mechanism includes 189 species and 1125 reactions. The proposed sub-models and overall mechanism are validated against experimental data obtained in shock tubes and in jet stirred reactor.s The simulations of ignition delay data for all hydrocarbons and their mixtures, i.e. for kerosene, are in good agreement with the measured data.


1978 ◽  
Vol 18 (05) ◽  
pp. 325-338 ◽  
Author(s):  
R.C. Nelson ◽  
G.A. Pope

Abstract Results of laboratory chemical floods are presented to show that equilibrium phases observed presented to show that equilibrium phases observed in test tubes are representative of phases produced in core flow experiments. Consequently, many performance characteristics of chemical floods can performance characteristics of chemical floods can be explained and predicted from equilibrium surfactant-brine-oil phase diagrams. An oil reservoir under chemical flooding can be visualized as a series of connected cells with phase equilibrium attained in each. Fluid flow from phase equilibrium attained in each. Fluid flow from one cell to the next is governed, not so much by initial properties of the oil, brine, or chemical slug and drive, as by properties of equilibrium phases formed from those fluids. Three types of equilibrium phase environment are defined. Results of interfacial tension measurements and laboratory flow experiments indicate that chemical floods should be designed to keep as much surfactant as possible for as long as possible in the "Type III" phase environment while the surfactant is traversing the reservoir. Introduction Recent research shows that when certain surfactants of interest in chemical flooding are equilibrated with brine and oil, the phases formed can be represented by relatively simple triangular phase diagrams. Furthermore, Healy and Reed phase diagrams. Furthermore, Healy and Reed revealed that surfactant-rich equilibrium phases, while immiscible with brine and oil, can displace waterflood residual oil effectively. Other papers involving phases of chemical flooding systems have appeared subsequently. This paper extends the use of phase diagrams in chemical flooding research by presenting laboratory evidence that the same phases, observed when surfactant, brine, and oil are equilibrated in sample tubes, form and transport in a core under a chemical flood. This interrelationship between surfactant-brine-oil phase behavior and the characteristics of chemical flooding is reminiscent of the interrelationship between alcohol-brine-oil phase behavior and the characteristics of alcohol flooding as described by Tabor et al. We discuss here some consequences of local phase equilibrium in an oil reservoir under a chemical flood. First, we review briefly the phase diagram representation. Next, visualizing the core as a series of connected mixing cells in each cell of which phase equilibrium is attained, we prescribe conditions for effluent liquids, based on phase diagrams for surfactant-brine-oil systems. Then, we compare results of flow experiments with those prescribed conditions. prescribed conditions. PHASE DIAGRAM REPRESENTATION PHASE DIAGRAM REPRESENTATION Following Healy et al., Fig. 1 illustrates three types of generalized phase diagram for three quasi-single components - surfactant, brine, and oil. These phase diagrams represent what we define as "phase environments." A surfactant-brine-oil system in any of the three phase-environment types can equilibrate as a single phase or as multiple phases, depending on the over-all composition of phases, depending on the over-all composition of the system. At high-surfactant concentrations, all phase environments ideally are single phase. At lower-surfactant concentrations in a Type II(-) phase environment, two equilibrium phases are phase environment, two equilibrium phases are present. As indicated by the tielines in the present. As indicated by the tielines in the two-phase region, one phase is essentially pure oil and the other is a homogeneous phase containing surfactant, brine, and oil. Here, we shall call such a phase a "microemulsion." We use this term only to describe a phase containing surfactant, brine, and oil apparently in thermodynamic equilibrium with one or more other phases. The term does not suggest a particular concept regarding the structure of that phase. Thus, in a Type II(-) phase environment, the maximum number of equilibrium phases is two. When surfactant, brine, and oil are plotted as in Fig. 1, the tielines in the two-phase region have a negative slope; hence the "II(-)" designation. SPEJ P. 325


2013 ◽  
Vol 275-277 ◽  
pp. 1896-1903
Author(s):  
Yong Chun Guo ◽  
Ying Ming Sang ◽  
Jian Ping Li ◽  
Zhong Yang

The Mg-Gd alloy, Mg-Y alloy equilibrium phase diagram has been characterized using the multiple phase equilibrium calculation software (Pandat) and the magnesium alloy thermodynamic database. The Mg-Gd and Mg-Y diffusion couples were made by the rivet method. According to the local balance principle, these diffusion couples were processed using an equalization treatment at 450 °C, followed by EDS analysis with a scanning electron microscope. The results show that a concentration gradient resulting from atomic diffusion is apparent in the Mg-Y and Mg-Gd diffusion layer, showing that the diffusion layers belong to different phases. There are 5 two-phase regions and 2 single phase regions in the Mg-Gd diffusion layer and 4 two-phase regions and 2 single phase regions in the Mg-Y diffusion layer. These results are consistent with the data from the phase equilibrium calculation. This research can provide experimental support for the Mg-Gd-Y three element alloy phase diagram calculation.


2017 ◽  
Vol 62 (2) ◽  
pp. 60-62 ◽  
Author(s):  
V. M. Batenin ◽  
V. M. Zaichenko ◽  
D. A. Molchanov ◽  
V. M. Torchinskiy

2016 ◽  
Vol 873 ◽  
pp. 18-22
Author(s):  
Ming Li Huang ◽  
Xue Shen ◽  
Hong Xiao Li

The equilibrium alloys closed to Mg-Nd side in the Mg-rich corner of the Mg-Zn-Nd system at 400°C have been investigated by scanning electron microscopy, electron probe microanalysis and X-ray diffraction. The binary solid solutions Mg12Nd and Mg3Nd with the solubility of Zn have been identified. The maximum solubility of Zn in Mg12Nd is 4.8at%, and Mg12Nd phase can be in equilibrium with Mg solid solution. However, only when the solubility range of Zn in 26at%~32.2at%, Mg3Nd can be in two-phase equilibrium with Mg solid solution. As the results, two two-phase regions as Mg+Mg12Nd and Mg+Mg3Nd and a three-phase region as Mg+Mg12Nd+Mg3Nd in Mg-Nd-Zn ternary isothermal section at 400°C have been identified.


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