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Description:
Request for enhancement to add general inverse property lookup capabilities to Pyromat, enabling users to calculate properties like temperature or pressure based on other properties (e…
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The mean-square displacement (MSD) is a potentially useful way to quantify the kinematics of the system, especially once we start looking at colour flow. See, for example, the paper on [Lennard-Jones-…
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I am interested in three different conformations of a compound. After calculating their thermodynamic properties with option entropy against one of conformer, how can I reuse the crest-ensemble in an…
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**Problem description**
Shomate thermodynamic properties only allows for 2 temperature ranges, but Cantera should allow 3 temperature ranges.
**Steps to reproduce**
See the attached input f…
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Repeatable benchmarks for parameterisation methods should be created. This can be split between synthetic and experimental datasets; however, I think we should have varying levels of difficulty / iden…
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**Reported by @AnsleyManke on 9 Nov 2010 00:34 UTC**
Mick Spillane writes,
```
Hi Ansley,
Hal Molfjeld passed along a link to new definitions/algorithms for properties
of seawater. If you hadn'…
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**Describe the feature**
Build a quasi-harmonic workflow on top of the EOS Maker.
- [ ] Reuse equation of state maker
- [ ] Adapt the optimizations to constant volume runs with flexible lattice…
JaGeo updated
2 months ago
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**Is your feature request related to a problem? Please describe.**
I am taking the results of QCEngine calculations and using them to compute thermodynamic properties. Would QCElemental be a good hom…
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The current upper-bound limitation for the calculation of thermodynamic and transport properties is 100 atm (10 MPa). For the simulation of higher total pressure rocket nozzles, coefficients for enth…
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for what i know, the utility of this package would be calling thermodynamic properties from the ChemSep Database. can i help in anything?