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AIOMFAC-web v3.10

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@andizuend andizuend released this 23 Apr 17:38
v3.10
2c25b9e
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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.
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