python scripts for T study#58
Open
camilafaccini wants to merge 1 commit intosoftmaterialslab:masterfrom
Open
Conversation
added python scripts for T study (calculates dielectric constant of water as function of T, and bjerrum length)
jadhao
reviewed
Dec 9, 2024
|
|
||
| #equation from National bureau of standards (1956): | ||
|
|
||
| er0 = 87.74 - 0.40008*Tc + (9.398e-4)*(Tc**2) - (1.410e-6)*(Tc**3) |
Member
There was a problem hiding this comment.
@camilafaccini check e(T) expression. 0.40008 should be 0.4008.
jadhao
reviewed
Dec 9, 2024
| er0 = 87.74 - 0.40008*Tc + (9.398e-4)*(Tc**2) - (1.410e-6)*(Tc**3) | ||
|
|
||
| #adjust by 3% to match NIST values (1951): | ||
| er = 1.003*er0 |
Member
There was a problem hiding this comment.
@camilafaccini we ignore this correction as we repeat 25 C
jadhao
reviewed
Dec 9, 2024
| T = np.linspace(5, 50, 50) | ||
| #er = 87.74 - 0.40008*Tc + (9.398e-4)*(Tc**2) - (1.410e-6)*(Tc**3) | ||
|
|
||
| er = 87.74 - 0.40008*T + (9.398e-4)*(T**2) - (1.410e-6)*(T**3) |
Member
There was a problem hiding this comment.
@camilafaccini see comments above in er correction second term and not using the 0.003 error correction
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
3 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
added python scripts for T study (calculates dielectric constant of water as function of T, and bjerrum length)