CWFT Reactor Simulation Results for Acetic Acid at Temperatures Around 200 K

The dataset contains simulation results describing bidirectional mass transfer from the gas phase across the ice surface and into the ice bulk. It consists of three coupled phases that account for calculating simultaneously the adsorption from the gas phase onto the surface, the transition from the surface into a sub-surface layer and eventually the flux into the solid bulk. 

The simulations of this model are based on a system of partial differential equations (PDEs) which describe the physicochemical processes of adsorption / desorption, solution / segregation and bulk diffusion [1,2]. 

The software used to perform these simulations is available at https://doi.org/10.5281/zenodo.1240249, together with documentation and usage examples.

This resource includes simulation results for acetic acid uptake. The simulations were performed for a gas phase with a total volume of 1 cm^3 in a tubular reactor as appropriate for CWFT set-ups. For a reactor radius of 1.20 cm, this volume corresponds to a segment length of 0.22 cm and a surface area of S = 1.67 cm2. The initial gas phase concentration is set to 4×1011 cm^-3. The thickness of the ice film is taken as 5×10^-3 cm [3] and is subdivided into 1000 bulk layers of equal thickness. The work simulation temperatures were 190, 205 and 220 K, reflecting approximately the conditions of the UTLS region.

The main configuration parameters for the calculations are kads, kdes, ksol, kseg, cs,max and D. File simulation-input-parameters-list.csv contains an extensibe set of combiation combinations of parameters used for simulation calculations. Each parameter set combination is set via configuration file *.cfg which is used as an input to the software. Accordingly, the obtained simulation result signal is stored in a *.out file. File  config_plut_resuts.zip contains two folders: cfg - with the configuration files and out - with the output results

Acknowledgement: 

This study is financed by the European Union-NextGenerationEU, through the National Recovery and Resilience Plan of the Republic of Bulgaria, project No. BG-RRP-2.004-0001-C01

References:

[1] Kochev, N.; Terziyski, A.; Milev, M. Numerical Modeling of Three-Phase Mass Transition with an Application in Atmospheric Chemistry. Appl. Math. 2013, 04, 100–106, doi:10.4236/am.2013.48A014.

[2] Terziyski, A.T.; Kochev, N.T. Distributed Software System for Data Evaluation and Numerical Simulations of Atmospheric Processes. In Numerical Methods and Applications; Dimov, I., Dimova, S., Kolkovska, N., Eds.; Lecture Notes in Computer Science; Springer Berlin Heidelberg: Berlin, Heidelberg, 2011; Vol. 6046, pp. 182–189 ISBN 978-3-642-18465-9.