AIOMFAC-web v3.10

update to version 3.10: updated middle-range AIOMFAC interaction parameters to fix a previously introduced error (see details below); introduction of consistent real kinds (wp) and integer, logical kinds in all source code files.

• Fixed an error in the value for the CHnO[ether] <–> H+ interaction parameter, which was introduced with v3.0 (and affected up to v3.05). Thanks to Florian Couvidat for reporting this issue.
• Due to the analogy approach used, the error in the mentioned parameter also affected the tabulated values for H+ with the (CHnOOH[perox]) and (CHnOOCHm[perox]) main groups. Those tabulated values were then updated alongside with other code for AIOMFAC-web v3.0. However, the older values were correct. If your system did not include H+ nor HSO4- in past calculations with v3.05, the results should not be affected.
• The changes with this AIOMFAC-web overall code update also include some general notation changes of Fortran keywords to lower case, a few updates to short-range (UNIFAC) interaction parameters via the analogy approach to cover a selection of nitrogen-containing groups that previously did not have set interaction parameters.

AIOMFAC-web v3.05

An incorrect self-interaction parameter of the (CH[OH]) group within the short-range AIOMFAC model parameter array (ARR) has been corrected.
This affected (slightly) the predicted activity coefficients of certain compounds containing secondary OH groups in version 3.04.

AIOMFAC-web v3.04

Minor code update; Bug fixed that affected output of neutral component molalities (which are rarely used). Input/output subroutines were restructured and placed into a module. Some other minor changes to the main IO driver file.

AIOMFAC-web v3.03

A minor code update concerning the viscosity computation module. The AIOMFAC-VISC model now also covers viscosity contributions from carbonate, bicarbonate, and IO3- species in aqueous solutions.

AIOMFAC-web v3.02

This is a minor code update; some changes were made for the tracking of multiple error/warning flags;
An error/warning will be indicated if a mixture viscosity calculation includes cation--anion interactions that have not yet been fitted.

Full Changelog: v3.01...v3.02

AIOMFAC-web v3.01

This is a minor version update of AIOMFAC-web to v3.01.

• one array shape mismatch was fixed in AIOMFAC_inout.f90 (only affected calculations involving bicarbonate and automatically generated CO2(aq));
• the Makefile was updated

AIOMFAC-web v3.00, including AIOMFAC-VISC and new ions

This release represents a major update of the AIOMFAC-web code (to version 3.00)

This is the case both in terms of new features as well as changes to a selection of source code files. The following lists some major changes:

(1) Changes based on the work by Hang Yin et al. (2021, Atmos. Chem. Phys., https://doi.org/10.5194/acp-2021-636), such as:

• inclusion of new ions (I-, IO3-, HCO3-, CO3--, OH-) and CO2(aq) as well as their interaction parameters with other ions and organic main groups.
• solving of the dissociation equilibria of the CO2-bicarbonate-carbonate system;
• new and/or revised interaction parameters for several ion--organic interactions either based on fits to measurement data or via a regression model or an analogy approach; see Yin et al. (2021) paper.

(2) Changes based on the work by Lilek and Zuend (2021, Atmos. Chem. Phys., https://doi.org/10.5194/acp-2021-836), which include:

• updated AIOMFAC-VISC model, now including viscosity contributions from ions/electrolytes,
• treatment of organic--inorganic ion mixtures (using the aquelec mixing approach in AIOMFAC-web).

(3) Further,

• source code has been updated in terms of how interaction parameter data are initialized (mostly getting rid of DATA statements in favour of array initializations as parameter arrays or arrays with initial values).
• reorganization of some source code into additional/new modules or submodules for ease of use.

(4) file 'build_command_line.txt' shows examples for how to compile the code with gfortran or ifort.

AIOMFAC-web v2.32

This release includes several minor updates:

• additional organic subgroups, such as amines and nitro groups were added for calculations involving electrolyte-free systems (only).
• the code for text and html output was updated
• do concurrent loops were reverted to standard do loops due to potential issues otherwise when OpenMP parallelization is used.

AIOMFAC-web version 2.31

fixed an issue slowing down calculations (especially with large mixture systems).

release of version 2.30

This version includes the AIOMFAC-VISC model for the prediction of aqueous organic phase viscosity as well as updates/new parameters for interactions of HSO4- ions with K+. Mg++, Ca++.