A BET model of the thermodynamics of aqueous multicomponent solutions at extreme concentration

Clegg, Simon L.; Simonson, J.M.

doi:10.1006/jcht.2001.0869

Cited by 31 publications

(34 citation statements)

References 20 publications

(59 reference statements)

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“…However, as will be shown later, this approach provides an efficient use of available experimental data for parameterization and an accurate description of phase equilibria. Clegg and Simonson [16] modified the BET model in another way. They assumed that the BET model parameter values r and c of a salt i depend on the contents of other salts j, and the dependence for a multi-component system with one common ion can be written as…”

Section: Modelling Methodologymentioning

confidence: 99%

“…However, the water activities calculated with the equations (3), (6), (7), (11) and (12) deviate more significantly from the experimental values [2] than those calculated by using equations (3), (6), (7) (see table 6). The comparison shows that the BET version modified by Abraham and Abraham [15] is more suitable to represent the experimental data of the system (LiCl + LiNO 3 + H 2 O) than that modified by Clegg and Simonson [16].…”

Section: Parameterization Of the Binary Systemsmentioning

confidence: 97%

See 1 more Smart Citation

Thermodynamic study of the system (LiCl+LiNO3+H2O)

Zeng¹,

Ming²,

Voigt³

2008

The Journal of Chemical Thermodynamics

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Section: Modelling Methodologymentioning

confidence: 99%

Section: Parameterization Of the Binary Systemsmentioning

confidence: 97%

Thermodynamic study of the system (LiCl+LiNO3+H2O)

Zeng¹,

Ming²,

Voigt³

2008

The Journal of Chemical Thermodynamics

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“…Such binary aqueous solution data may be readily available for inorganic systems of atmospheric importance, but are seldom available for atmospherically-representative organic compounds, necessitating the use of models to predict the water activity in the aqueous organic solution. A number of approaches have been used, including; (i) explicit considerations of compound interactions requiring compound specific laboratory data, e.g., the extended ZSR approach of Clegg and Simonson (2001); (ii) empirically-fitted approaches such as UNI-QUAC (Ming and Russell, 2002); (iii) more generalized group contribution techniques such as UNIFAC (Topping et al, 2005a, b). Various developments have been made to UNIFAC in order to most appropriately treat atmospherically relevant components through development of new group interaction parameters (Peng et al, 2001), based on emerging laboratory data.…”

Section: Hygroscopic Growthmentioning

confidence: 99%

The formation, properties and impact of secondary organic aerosol: current and emerging issues

et al. 2009

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Abstract. Secondary organic aerosol (SOA) accounts for a significant fraction of ambient tropospheric aerosol and a detailed knowledge of the formation, properties and transformation of SOA is therefore required to evaluate its impact on atmospheric processes, climate and human health. The chemical and physical processes associated with SOA formation are complex and varied, and, despite considerable progress in recent years, a quantitative and predictive understanding of SOA formation does not exist and therefore represents a major research challenge in atmospheric science. This review begins with an update on the current state of knowledge on the global SOA budget and is followed by an overview of the atmospheric degradation mechanisms for SOA precursors, gas-particle partitioning theory and the analytical techniques used to determine the chemical composition of SOA. A survey of recent laboratory, field and modeling studies is also presented. The following topical and emerging issues are highlighted and discussed in detail: molecular characterization of biogenic SOA constituents, condensed phase reactions and oligomerization, the interaction of atmospheric organic components with sulfuric acid, the chemical and photochemical processing of organics in the atmospheric aqueous phase, aerosol formation from real plant emissions, interaction of atmospheric organic components with water, thermodynamics and mixtures in atmospheric models. Finally, the major challenges ahead in laboratory, field and modeling studies of SOA are discussed and recommendations for future research directions are proposed.

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“…These are obtained by assigning anions to cations in proportion to the cation charge m i z i for cation i divided by the total charge of all cations ( i m i z i ), and the corresponding assignment of cations to anions. For the group of ions Na + , NH Reilly and Wood (1969), and also used by Clegg and Simonson (2001) in an activity coefficient model in which electrolytes rather than ions are treated as the basic components. The use of a very simple correlating equation for the thermodynamic properties of single solute solutions in the Kusik and Meissner method, the lack of treatment of mixture or temperature effects, and the lack of explicit recognition of the HSO…”

Section: Solvent and Solute Activitiesmentioning

confidence: 99%

Effects of uncertainties in the thermodynamic properties of aerosol components in an air quality model – Part 1: Treatment of inorganic electrolytes and organic compounds in the condensed phase

et al. 2008

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Abstract. Air quality models that generate the concentrations of semi-volatile and other condensable organic compounds using an explicit reaction mechanism require estimates of the physical and thermodynamic properties of the compounds that affect gas/aerosol partitioning: vapour pressure (as a subcooled liquid), and activity coefficients in the aerosol phase. The model of Griffin, Kleeman and coworkers (e.g., Griffin et al., 2003;Kleeman et al., 1999) assumes that aerosol particles consist of an aqueous phase, containing inorganic electrolytes and soluble organic compounds, and a hydrophobic phase containing mainly primary hydrocarbon material. Thirty eight semi-volatile reaction products are grouped into ten surrogate species which partition between the gas phase and both phases in the aerosol. Activity coefficients of the organic compounds are calculated using UNIFAC. In a companion paper (Clegg et al., 2008) we examine the likely uncertainties in the vapour pressures of the semi-volatile compounds and their effects on partitioning over a range of atmospheric relative humidities. In this work a simulation for the South Coast Air Basin surrounding Los Angeles, using lower vapour pressures of the semi-volatile surrogate compounds consistent with estimated uncertainties in the boiling points on which they are based, yields a doubling of the predicted 24-h average secondary organic aerosol concentrations. The dependency of organic compound partitioning on the treatment of inorganic electrolytes in the air quality model, and the performance of this component of the model, are determined by analysing the results of a trajecCorrespondence to: S. L. Clegg (s.clegg@uea.ac.uk) tory calculation using an extended version of the Aerosol Inorganics Model of Wexler and Clegg (2002). Simplifications are identified where substantial efficiency gains can be made, principally: the omission of dissociation of the organic acid surrogates; restriction of aerosol organic compounds to one of the two phases (aqueous or hydrophobic) where equilibrium calculations suggest partitioning strongly in either direction; a single calculation of activity coefficients of the organic compounds for simulations where they are determined by the presence of one component at high concentration in either phase (i.e., water in the aqueous phase, or a hydrocarbon surrogate compound P8 in the hydrophobic phase) and are therefore almost invariant. The implications of the results for the development of aerosol models are discussed.

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A BET model of the thermodynamics of aqueous multicomponent solutions at extreme concentration

Cited by 31 publications

References 20 publications

Thermodynamic study of the system (LiCl+LiNO3+H2O)

Thermodynamic study of the system (LiCl+LiNO3+H2O)

The formation, properties and impact of secondary organic aerosol: current and emerging issues

Effects of uncertainties in the thermodynamic properties of aerosol components in an air quality model – Part 1: Treatment of inorganic electrolytes and organic compounds in the condensed phase

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