Read error for solution models with large multiplicities
Posted: 22 Apr 2021, 15:18
Dear all,
I have noticed that a solution model with very large site multiplicities are not correctly read and interpreted in Theriak. Here is an example - serpentine solid solution:
!------------------------------ Serpentine --------------------------------------
! Padron-Navarta et al. 2013
***** MINERAL DATA *****
fantigorite SI(34)FE(48)O(147)H(62) fatg 1nh
ST 0.0 0.0 0.0 0.0
COM antigorite[1]Mg-talc[-16]Fe-talc[16]
tsantigorite SI(30)AL(8)MG(44)O(147)H(62) tsatg 1nh
ST 0.0 -2000.0 46.1 0.0
COM clinochlore[4]antigorite[9/17]brucite[-24/17]
***** SOLUTION DATA ******
SERP (-SITE,IDEAL)4 M0(11):Mg,Fe - M1(1):Mg,Fe,Al - T1(2):Al,Si
antigorite Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg - Mg - Si,Si
fantigorite Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe - Fe - Si,Si
tsantigorite Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg - Al - Al,Si
Notice that the multiplicities of 44, 4 and 8 are used as 11, 1 and 2, with a factor of 4 beforehand.
Theriak reads this incorrectly (probably formatting issue or overflow of number of substituting elements?), see the long output:
5 SERP : solution model: "ideal" 3 site mixing
info: site mixing
antigorite [M0]:Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Fe [M1]:Mg [T1]:Si,Si
fantigorite [M0]:Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe [M1]:Fe [T1]:Si,Si
tsantigorite [M0]:Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg [M1]:Al [T1]:Al,Si
1 antigorite ( 76) A(atg) = ( 28.53 * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] *
X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Fe(M0)] * X[Mg(M1)] * X[Si(T1)] *
X[Si(T1)] ) ** 4.000
2 fantigorite (114) A(fatg) = ( 2.85 * X[Fe(M0)] * X[Fe(M0)] * X[Fe(M0)] * X[Fe(M0)] * X[Fe(M0)] * X[Fe(M0)] *
X[Fe(M0)] * X[Fe(M0)] * X[Fe(M0)] * X[Fe(M0)] * X[Fe(M0)] * X[Fe(M1)] * X[Si(T1)] *
X[Si(T1)] ) ** 4.000
3 tsantigorite (115) A(tsatg) = ( 4.00 * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] *
X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Al(M1)] * X[Al(T1)] *
X[Si(T1)] ) ** 4.000
So, elements are incorrectly read and assigned to sites, consequently the normalization constant for the end-member activity is incorrect and the Gibbs-Duhem test failed.
Any cure for this? (I am using Theriak Win 29.11.2016)
All the best,
David
I have noticed that a solution model with very large site multiplicities are not correctly read and interpreted in Theriak. Here is an example - serpentine solid solution:
!------------------------------ Serpentine --------------------------------------
! Padron-Navarta et al. 2013
***** MINERAL DATA *****
fantigorite SI(34)FE(48)O(147)H(62) fatg 1nh
ST 0.0 0.0 0.0 0.0
COM antigorite[1]Mg-talc[-16]Fe-talc[16]
tsantigorite SI(30)AL(8)MG(44)O(147)H(62) tsatg 1nh
ST 0.0 -2000.0 46.1 0.0
COM clinochlore[4]antigorite[9/17]brucite[-24/17]
***** SOLUTION DATA ******
SERP (-SITE,IDEAL)4 M0(11):Mg,Fe - M1(1):Mg,Fe,Al - T1(2):Al,Si
antigorite Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg - Mg - Si,Si
fantigorite Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe - Fe - Si,Si
tsantigorite Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg - Al - Al,Si
Notice that the multiplicities of 44, 4 and 8 are used as 11, 1 and 2, with a factor of 4 beforehand.
Theriak reads this incorrectly (probably formatting issue or overflow of number of substituting elements?), see the long output:
5 SERP : solution model: "ideal" 3 site mixing
info: site mixing
antigorite [M0]:Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Fe [M1]:Mg [T1]:Si,Si
fantigorite [M0]:Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe,Fe [M1]:Fe [T1]:Si,Si
tsantigorite [M0]:Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg,Mg [M1]:Al [T1]:Al,Si
1 antigorite ( 76) A(atg) = ( 28.53 * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] *
X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Fe(M0)] * X[Mg(M1)] * X[Si(T1)] *
X[Si(T1)] ) ** 4.000
2 fantigorite (114) A(fatg) = ( 2.85 * X[Fe(M0)] * X[Fe(M0)] * X[Fe(M0)] * X[Fe(M0)] * X[Fe(M0)] * X[Fe(M0)] *
X[Fe(M0)] * X[Fe(M0)] * X[Fe(M0)] * X[Fe(M0)] * X[Fe(M0)] * X[Fe(M1)] * X[Si(T1)] *
X[Si(T1)] ) ** 4.000
3 tsantigorite (115) A(tsatg) = ( 4.00 * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] *
X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Mg(M0)] * X[Al(M1)] * X[Al(T1)] *
X[Si(T1)] ) ** 4.000
So, elements are incorrectly read and assigned to sites, consequently the normalization constant for the end-member activity is incorrect and the Gibbs-Duhem test failed.
Any cure for this? (I am using Theriak Win 29.11.2016)
All the best,
David