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Lithium #605

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Lithium #605

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Commits on Mar 29, 2024

  1. added electrocatThermo thermo library

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  2. added electrochem families

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  3. use lithium branch for testing

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  4. modified O2 ads in Duetchman lib

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  5. added adsorptionLi thermo groups

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  6. added Li to metal DB

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  7. reduced entropy for adsorbate corrections in adsorptionLi 

    since desorbed mols are liquid phase, change in entropy with adsorption to surface should be less
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  8. added surfaceThermoLi thermo library

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  9. Revert "reduced entropy for adsorbate corrections in adsorptionLi" 

    This reverts commit 98f52fc.
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  10. add 50:50 EC:DMC solvent parameters 

    Abraham and Mintz parameters fitted using COSMO-RS data and solute parameter database
viscosity parameters taken from DEC
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  11. add Surface Carbonate 2F Decomposition family

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  12. add Surface Carbonate CO 2F Decomposition family

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  13. add Surface Carbonate CO Decomposition family

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  14. add Surface Carbonate Deposition family

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  15. add Surface Carbonate F CO Decomposition family

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  16. add new families to recommended 

    Surface Carbonate CO 2F Decomposition is
left out because it results in 4 products which
RMG currently cannot handle
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  17. add new Reference species involving Li from CCCBDB 

    this includes the CCCBDB data and the calculations
for wb97x-d3/def2-tzvp and
ccsd(t)f12/ccpvdzf12//wb97x-d3/def2-tzvp

the calculations for ccsd(t)f12/ccpvdzf12//wb97x-d3/def2-tzvp
for Li2O are commented out because while valid they were not
used in the BDE calculation because they create significant disagreement
on the Li-O BDE value with LiOH and the LiOH Li-O bond is more similar to
expected Li-O bonds of interest
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  18. AECs including Li for wb97xd3/def2tzvp

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  19. AECs including Li for ccsd(t)f12/ccpvdzf12

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  20. BDEs including Li for wb97xd3/def2tzvp

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  21. squash

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  22. BACs including Li for ccsd(t)f12/ccpvdzf12//wb97xd3/def2tzvp

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  23. comments out wb97xd3/def2tzvp data for Li2O 

    since best not used for BACs while
we have so limited Li data and LiOH is better choice
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  24. changes to reference set calculated data 

    as a result of the changes in the AECs
the H298 values (after AECs) for the
calculated data has changed for the
corresponding levels of theory
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  25. added computationalLithiumElectrode thermo lib

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  26. add LithiumPrimaryThermo Library

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  27. add Li thermo groups

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  28. add LithiumPrimaryThermo library solute parameters to solute library

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  29. add Li groups for solute parameter predictions

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  30. add LithiumPrimaryKinetics library

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  31. add LithiumAdditionThermo library

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  32. fix adjacency lists

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  33. add solute data to LithiumPrimaryKinetics

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  34. add additional Lithium solute species

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  35. add LithiumPrimaryChargedKinetics library

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  36. 1,2_Elimination_LiR initial groups

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  37. 1,2_Elimination_LiR initial training reactions

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  38. 1,2_Intra_Elimination_LiR initial groups

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  39. 1,2_Intra_Elimination_LiR initial training reactions

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  40. Cation_Addition_MultipleBond initial groups

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  41. Cation_Addition_MultipleBond training reactions

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  42. Cation_Addition_MultipleBond_Disprop initial groups

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  43. Cation_Addition_MultipleBond_Disprop initial training reactions

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  44. Cation_Li_Abstraction initial groups

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  45. Cation_Li_Abstraction initial training reactions

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  46. Cation_NO_Ring_Opening initial groups

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  47. Cation_NO_Ring_Opening initial training reactions

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  48. Cation_NO_Substitution initial groups

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  49. Cation_NO_Substitution initial training reactions

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  50. Cation_R_Recombination initial family

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  51. LI_Abstraction initial groups

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  52. LI_Abstraction initial training

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  53. R_Addition_MultipleBond_Disprop initial groups

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  54. R_Addition_MultipleBond initial training reactions

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  55. allow retroene for Li

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  56. allow Lirad for Substitution_O

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  57. add Li training reaction to H_Abstraction

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  58. add training reaction to Intra_R_Add_Endocyclic

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  59. add R_Addition_MultipleBond training reactions

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  60. add Retroene training reaction

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  61. add Substitution_O training reactions

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  62. allow Lirad in R_Addition_MultipleBond

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  63. Cation_Addition_MultipleBond reverse direction to improve estimation

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  64. Cation_Addition_MultipleBond_Disprop reverse direction to improve est… 

    …imation
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  65. Li_Abstraction reverse direction to improve estimation

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  66. Cation_NO_Ring_Opening reverse direction to improve estimation

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  67. Cation_NO_Substitution reverse direction to improve estimation

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  68. don't allow Li to plate

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  69. comment out surface proton addition families

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  70. squash for LithiumPrimaryChargedKinetics

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  71. bulk tree generation commit

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  72. globally forbid LiC[ONSFCl]

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  73. forbid EC recomb

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  74. forbid carbonate radical reactions 

    for R_Recombination
and R_Addition_MultipleBond
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  75. add solvent parameters for ethylene carbonate

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  76. additional thermochemistry

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  77. add new reactions

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  78. some indexes of refraction and eps

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  79. fix git stuff

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  80. fix thermo groups

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  81. remove development families

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  82. fix adjacency lists in intra_R_add_endocyclic training

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  83. add Lithium families

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  84. add Yunsie's reaction solvation data

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  85. add LithiumAnalogKInetics library

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  86. remove electrocat kinetics library

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  87. add electrocatLithermo library

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  88. remove families that don't work

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  89. fix surface electrochemical families

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  90. fix LithiumPrimaryChargedKinetics

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  91. fix LithiumPrimaryKinetics

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  92. fix Lithium metal label

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  93. specify metal properly in adsorptionoLi

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  94. fix O2d-S6dd group

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  95. fix CsOOOring group

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  96. specify metal in surfaceThermoLi

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  97. fix LithiumPrimaryKinetics2

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  98. add dielectric constant and index of refractions from literature from… 

    … carbonate compounds

properties for the mixture are estimates
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  99. remove carbonate families from recommended

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  100. forbid carbon toss in 1,2_Elimination_LiR

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  101. add training reactions for Cation_R_Recombination

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  102. train Cation_R_Recombination

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  103. amend R_Addition_MultipleBond_Disprop training set 

    the old reactions were for an electronic state where the reaction was not barrierless
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  104. train R_Addition_MultipleBond_Disprop

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  105. forbid carbonatebreak in R_Addition_MultipleBond

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  106. amend LithiumPrimaryKinetics library based on new results

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  107. add new analogy reaction to adjust estimation 

    here we move to a higher up rule in the tree to estimate this particular reaction
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  108. integrate adsorption data from Pynta calculations

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  109. add LithiumSurface thermo library 

    based on Pynta calculations with a simple reaction error cancellation scheme
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  110. add lithium surface kinetics libraries 

    based on Pynta calculations
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