9,832 research outputs found
A new inorganic atmospheric aerosol phase equilibrium model (UHAERO)
A variety of thermodynamic models have been developed to predict inorganic gas-aerosol equilibrium. To achieve computational efficiency a number of the models rely on a priori specification of the phases present in certain relative humidity regimes. Presented here is a new computational model, named UHAERO, that is both efficient and rigorously computes phase behavior without any a priori specification. The computational implementation is based on minimization of the Gibbs free energy using a primal-dual method, coupled to a Newton iteration. The mathematical details of the solution are given elsewhere. The model computes deliquescence behavior without any a priori specification of the relative humidities of deliquescence. Also included in the model is a formulation based on classical theory of nucleation kinetics that predicts crystallization behavior. Detailed phase diagrams of the sulfate/nitrate/ammonium/water system are presented as a function of relative humidity at 298.15 K over the complete space of composition
A computationally efficient inorganic atmospheric aerosol phase equilibrium model (UHAERO)
A variety of thermodynamic models have been developed to predict inorganic gas-aerosol equilibrium. To achieve computational efficiency a number of the models rely on a priori specification of the phases present in certain relative humidity regimes. Presented here is a new computational model, named UHAERO, that is both efficient and rigorously computes phase behavior without any a priori specification. The computational implementation is based on minimization of the Gibbs free energy using a primal-dual method, coupled to a Newton iteration. The mathematical details of the solution are given elsewhere. The model also computes deliquescence and crystallization behavior without any a priori specification of the relative humidities of deliquescence or crystallization. Detailed phase diagrams of the sulfate/nitrate/ammonium/water system are presented as a function of relative humidity at 298.15 K over the complete space of composition
Phase Equilibrium and Optimization Tools: Application for Enhanced Structured Lipids for Foods
Solid-liquid phase equilibrium modeling of triacylglycerols mixtures is essential for lipids design. Considering the α polymorphism and liquid phase as ideal, the Margules 2-suffix excess Gibbs energy model with predictive binary parameter correlations describes the non ideal β and β’ solid polymorphs. Solving by direct optimization of the Gibbs free energy enables to predict from a bulk mixture composition the phases composition at a given temperature and thus the SFC curve, the melting profile and the Differential Scanning Calorimetry (DSC) curve that are related to end-user lipid properties. Phase diagram, SFC and DSC curve experimental data are qualitatively and quantitatively well predicted for the binary mixture 1,3-dipalmitoyl-2-oleoyl-sn-glycerol (POP) and 1,2,3-tripalmitoyl-sn-glycerol (PPP), the ternary mixture 1,3-dimyristoyl-2-palmitoyl-sn-glycerol (MPM), 1,2-distearoyl-3-oleoyl-sn-glycerol (SSO) and 1,2,3-trioleoyl-sn-glycerol (OOO), for palm oil and cocoa butter. Then, addition to palm oil of Medium-Long-Medium type structured lipids is evaluated, using caprylic acid as medium chain and long chain fatty acids (EPA-eicosapentaenoic acid, DHA-docosahexaenoic acid, γ-linolenic-octadecatrienoic acid and AA-arachidonic acid), as sn-2 substitutes. EPA, DHA and AA increase the melting range on both the fusion and crystallization side. γ-linolenic shifts the melting range upwards. This predictive tool is useful for the pre-screening of lipids matching desired properties set a priori
The effect of the regular solution model in the condensation of protoplanetary dust
We utilize a chemical equilibrium code in order to study the condensation
process which occurs in protoplanetary discs during the formation of the first
solids. The model specifically focuses on the thermodynamic behaviour on the
solid species assuming the regular solution model. For each solution, we
establish the relationship between the activity of the species, the composition
and the temperature using experimental data from the literature. We then apply
the Gibbs free energy minimization method and study the resulting condensation
sequence for a range of temperatures and pressures within a protoplanetary
disc. Our results using the regular solution model show that grains condense
over a large temperature range and therefore throughout a large portion of the
disc. In the high temperature region (T > 1400 K) Ca-Al compounds dominate and
the formation of corundum is sensitive to the pressure. The mid-temperature
region is dominated by Fe(s) and silicates such as Mg2SiO4 and MgSiO3 . The
chemistry of forsterite and enstatite are strictly related, and our simulations
show a sequence of forsterite-enstatite-forsterite with decreasing temperature.
In the low temperature regions (T < 600 K) a range of iron compounds and
sulfides form. We also run simulations using the ideal solution model and see
clear differences in the resulting condensation sequences with changing
solution model In particular, we find that the turning point in which
forsterite replaces enstatite in the low temperature region is sensitive to the
solution model. Our results show that the ideal solution model is often a poor
approximation to experimental data at most temperatures important in
protoplanetary discs. We find some important differences in the resulting
condensation sequences when using the regular solution model, and suggest that
this model should provide a more realistic condensation sequence.Comment: MNRAS: Accepted 2011 February 16. Received 2011 February 14; in
original form 2010 July 2
A new atmospheric aerosol phase equilibrium model (UHAERO): organic systems
In atmospheric aerosols, water and volatile inorganic and organic species are distributed between the gas and aerosol phases in accordance with thermodynamic equilibrium. Within an atmospheric particle, liquid and solid phases can exist at equilibrium. Models exist for computation of phase equilibria for inorganic/water mixtures typical of atmospheric aerosols; when organic species are present, the phase equilibrium problem is complicated by organic/water interactions as well as the potentially large number of organic species. We present here an extension of the UHAERO inorganic thermodynamic model (Amundson et al., 2006c) to organic/water systems. Phase diagrams for a number of model organic/water systems characteristic of both primary and secondary organic aerosols are computed. Also calculated are inorganic/organic/water phase diagrams that show the effect of organics on inorganic deliquescence behavior. The effect of the choice of activity coefficient model for organics on the computed phase equilibria is explored
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