ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database

should we include data for k(T, P0) = 0?

Open
#643 2 comments 0 reactions 0 assignees View on GitHub

Nobody has claimed this yet.

Dominant language
Python
Stars
127
Forks
160
Avg merge
6d 2h
Merged PRs (30d)
2

Description

Overview

There are several data I found in the Glarborg libraries (one, two, three) that report k(T,P0)=0 where P0 is some low pressure.

Question

Should we include these?
(1) They don't actually provide any functional dependence on T; in other words they're not "real" kinetic parameters.
(2) Because the rates are reported as 0, the reverse rate is infinity which is handled as nan, which can cause errors downstream (for instance, currently cannot be rendered on the RMG website [pending a patch]).
(3) I'm assuming these are correctly parsed, but I don't know what manuscripts these came from. Is it possible these are placeholder values?

Arguments in favor of including: they do convey information (e.g. basically saying that the rates below a certain pressure are too slow to observe) and someone simulating a system at low pressure might productively use this data.

Contributor guide

No contributing guide indexed for this repository

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Review the three linked Glarborg library entries and trace how their k(T,P0)=0 values are parsed and used downstream. Check the originating manuscripts if available; done means reaching a documented inclusion or exclusion decision and confirming the selected policy handles rendering and reverse-rate calculations safely.

Written by the indexing model from the issue text.

Assessment

Domain
data, databases
Issue type
Feature
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.