A new inorganic atmospheric aerosol phase equilibrium model (UHAERO)
作者： N. R. Amundson , A. Caboussat , J. W. He , A. V. Martynenko , V. B. Savarin
关键词: Aerosol 、 Function (mathematics) 、 Newton's method 、 Phase diagram 、 Phase (matter) 、 A priori and a posteriori 、 Statistical physics 、 Thermodynamics 、 Chemistry 、 Relative humidity 、 Gibbs free energy
摘要: A variety of thermodynamic models have been developed to predict inorganic gas-aerosol equilibrium. To achieve computational efficiency a number the rely on priori specification phases present in certain relative humidity regimes. Presented here is new model, named UHAERO, that both efficient and rigorously computes phase behavior without any specification. The implementation based minimization Gibbs free energy using primal-dual method, coupled Newton iteration. mathematical details solution are given elsewhere. model deliquescence humidities deliquescence. Also included formulation classical theory nucleation kinetics predicts crystallization behavior. Detailed diagrams sulfate/nitrate/ammonium/water system presented as function at 298.15 K over complete space composition.
harvard.edu
archives-ouvertes.fr
sci-hub.se 参考文章(43)
Kenneth S. Pitzer, Thermodynamics of electrolytes. V. Effects of higher-order electrostatic terms Journal of Solution Chemistry. ,vol. 4, pp. 249- 265 ,(1975) , 10.1007/BF00646562
Simon L. Clegg, Kenneth S. Pitzer, Thermodynamics of multicomponent, miscible, ionic solutions: generalized equations for symmetrical electrolytes The Journal of Physical Chemistry. ,vol. 96, pp. 3513- 3520 ,(1992) , 10.1021/J100187A061
Swen Metzger, Frank Dentener, Spyros Pandis, Jos Lelieveld, None, Gas/aerosol partitioning: 1. A computationally efficient model Journal of Geophysical Research. ,vol. 107, pp. 4312- ,(2002) , 10.1029/2001JD001102
Asif S Ansari, Spyros N Pandis, None, Prediction of multicomponent inorganic atmospheric aerosol behavior Atmospheric Environment. ,vol. 33, pp. 745- 757 ,(1999) , 10.1016/S1352-2310(98)00221-0
Yu-Feng Hu, Huen Lee, Prediction of the surface tension of mixed electrolyte solutions based on the equation of Patwardhan and Kumar and the fundamental Butler equations. joint international conference on information sciences. ,vol. 269, pp. 442- 448 ,(2004) , 10.1016/S0021-9797(03)00703-3
Kenneth S. Pitzer, Guillermo Mayorga, Thermodynamics of electrolytes. II. Activity and osmotic coefficients for strong electrolytes with one or both ions univalent The Journal of Physical Chemistry. ,vol. 77, pp. 2300- 2308 ,(1973) , 10.1021/J100638A009
Simon L. Clegg, Peter Brimblecombe, Anthony S. Wexler, Thermodynamic Model of the System H+-NH4+-Na+-SO42--NO3--Cl--H2O at 298.15 K Journal of Physical Chemistry A. ,vol. 102, pp. 2155- 2171 ,(1998) , 10.1021/JP973043J
Rahul A. Zaveri, Richard C. Easter, Leonard K. Peters, A computationally efficient Multicomponent Equilibrium Solver for Aerosols (MESA) Journal of Geophysical Research. ,vol. 110, ,(2005) , 10.1029/2004JD005618
Scot T. Martin, Phase Transitions of Aqueous Atmospheric Particles. Chemical Reviews. ,vol. 100, pp. 3403- 3454 ,(2000) , 10.1021/CR990034T
Zhaoyue Meng, John H. Seinfeld, Pradeep Saxena, Yong Pyo Kim, Atmospheric Gas-Aerosol Equilibrium: IV. Thermodynamics of Carbonates Aerosol Science and Technology. ,vol. 23, pp. 131- 154 ,(1995) , 10.1080/02786829508965300