An Efficient Molecular Simulation Methodology for Chemical Reaction Equilibria in Electrolyte Solutions: Application to CO2 Reactive Absorption

2019 ◽  
Vol 123 (18) ◽  
pp. 4074-4086 ◽  
Author(s):  
Javad Noroozi ◽  
William R. Smith
Keyword(s):  
Molecular Simulation ◽  
Chemical Reaction ◽  
Electrolyte Solutions ◽  
Simulation Methodology ◽  
Reactive Absorption

Molecular Simulation of Ion-Specific Effects in Confined Electrolyte Solutions Using Polarizable Forcefields

2010 ◽  
Vol 114 (28) ◽  
pp. 12245-12257 ◽  
Author(s):  
P.-A. Cazade ◽  
J. Dweik ◽  
B. Coasne ◽  
F. Henn ◽  
J. Palmeri
Keyword(s):  
Molecular Simulation ◽  
Electrolyte Solutions ◽  
Specific Effects

Reactive absorption of nitrogen dioxide by pulmonary epithelial lining fluid

1990 ◽  
Vol 69 (2) ◽  
pp. 523-531 ◽  
Author(s):  
E. M. Postlethwait ◽  
S. D. Langford ◽  
A. Bidani
Keyword(s):  
Chemical Reaction ◽  
Gas Flow ◽  
Absolute Temperature ◽  
Chemical System ◽  
Epithelial Lining ◽  
Liquid Interfaces ◽  
Epithelial Lining Fluid ◽  
Reactive Absorption ◽  
Convective Gas Flow

In a previous study (J. Appl. Physiol. 68: 594-603, 1990) in isolated rat lungs, we suggested that the rate of pulmonary air space absorption of inhaled NO2 is limited, in part, by chemical reaction(s) rather than by physical solubility. Because the initial site of primary absorption interactions involves the epithelial lining fluid (ELF), we investigated whether ELF-NO2 interactions could account for pulmonary NO2 reactive absorption. Rat ELF, obtained by bronchoalveolar lavage (BAL), was compared with a model chemical system (reduced glutathione, GSH). In vitro exposures (NO2-air) used constant gas flow and planar gas-liquid interfaces. 1) Solvent pH notably altered NO2 uptake by GSH but to a lesser extent by BAL. 2) Uptake displayed [GSH]-dependent saturation. [ELF] in BAL was augmented by sequential lavage (lavagate reuse) of multiple lungs. Uptake was proportional to [ELF] but did not saturate under these exposure conditions. 3) The uptake rate exhibited [NO2] dependence. However, relative to increasing [NO2], fractional uptakes decreased for BAL and 1 mM GSH but not for 10 mM GSH. 4) Altered convective gas flow produced nonlinear increments in uptake (10 mM GSH) and substantial decrements in fractional uptake. 5) Arrhenius plots [ln(r) vs. 1/T, where r is reaction rate and T is absolute temperature (degree K)] for BAL and 1 mM GSH yielded respective activation energies of 4,952 and 4,149 kcal.g-1.mol-1 and degree of change in the rate of NO2 uptake per 10 degrees C (Q10) of 1.32 and 1.25. These results imply that the rate of NO2 uptake into rat ELF, like intact lung, is limited, in part, by chemical reaction(s).(ABSTRACT TRUNCATED AT 250 WORDS)

Sign in / Sign up

Export Citation Format

Share Document