Difference between revisions of "Mod:Hunt Research Group: Using SMD on ILs"

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Line 50: Line 50:
 
!beta
 
!beta
 
!eps
 
!eps
−
!n<sup>2</sup>
+
!n<sup>2</sup>  
 
!surface tension
 
!surface tension
 
!reference
 
!reference
Line 61: Line 61:
 
|61.24
 
|61.24
 
|Bernales 2012 http://pubs.acs.org/doi/abs/10.1021/jp304365v
 
|Bernales 2012 http://pubs.acs.org/doi/abs/10.1021/jp304365v
 +
|-
 +
|[C2C1Im][BF4]
 +
|0.293
 +
|0.249
 +
|12.8
 +
|1.9875
 +
|78.3
 +
|Crespo 2022 https://doi.org/10.1016/j.molliq.2022.119188
 +
|-
 +
|[N1114][NTf2]
 +
|−
 +
|−
 +
|15.7±1.0
 +
|1.9830
 +
|33.2
 +
|Huang 2011 https://doi.org/10.1021/je101184s <br> Bhattacharjee 2014 https://doi.org/10.1016/j.fluid.2014.08.005
 +
|-
 +
|[N2114][NTf2]
 +
|−
 +
|−
 +
|−
 +
|1.9974
 +
|−
 +
|de Ferro 2019 https://doi.org/10.1021/acs.jced.9b00442
 +
|-
 +
|[N5222][NTf2]
 +
|−
 +
|−
 +
|12.5±0.7
 +
|−
 +
|−
 +
|Huang 2011 https://doi.org/10.1021/je101184s
 +
|-
 +
|[N1000][HCOO]
 +
|−
 +
|−
 +
|41.0±1.5
 +
|2.0552<sup>a</sup>
 +
|43.1<sup>b</sup>
 +
|Huang 2011 https://doi.org/10.1021/je101184s <br>Greaves 2006 https://doi.org/10.1021/jp0634048
 +
|-
 +
|[N2000][HCOO]
 +
|0.355
 +
|0.537
 +
|31.5±1.5
 +
|2.0575
 +
|38.5<sup>b</sup>
 +
|Greaves 2008 https://doi.org/10.1021/cr068040u <br>Huang 2011 https://doi.org/10.1021/je101184s <br>Greaves 2006 https://doi.org/10.1021/jp0634048
 +
|-
 +
|[N2200][HCOO]
 +
|−
 +
|−
 +
|−
 +
|2.0378<sup>e</sup>
 +
|−
 +
|Brown 2022<sup>e</sup> https://doi.org/10.1016/j.molliq.2022.120453
 +
|-
 +
|[N2000][NO3]
 +
|0.355
 +
|0.371
 +
|26.3±1.5
 +
|2.1095
 +
|47.3<sup>b</sup>
 +
|Greaves 2008 https://doi.org/10.1021/cr068040u <br>Huang 2011 https://doi.org/10.1021/je101184s <br>Greaves 2006 https://doi.org/10.1021/jp0634048
 +
|-
 +
|[N2000][NO3]
 +
|0.457
 +
|0.371
 +
|28.73
 +
|2.1115<sup>d</sup>
 +
|69.3
 +
|Crowhurst 2003 https://doi.org/10.1039/B303095D <br>Crespo 2022<sup>d</sup> https://doi.org/10.1016/j.molliq.2022.119188
 +
|-
 +
|[N2000][CH3COO]
 +
|−
 +
|−
 +
|−
 +
|2.0578
 +
|−
 +
|Hou 2013 https://doi.org/10.1016/j.molliq.2012.11.030
 +
|-
 +
|[N3000][HCOO]
 +
|0.363
 +
|0.549
 +
|−
 +
|2.0676<sup>e</sup>
 +
|−
 +
|Greaves 2008 https://doi.org/10.1021/cr068040u <br>Brown 2022<sup>e</sup> https://doi.org/10.1016/j.molliq.2022.120453
 +
|-
 +
|[N3000][CH3COO]
 +
|−
 +
|−
 +
|−
 +
|2.0750
 +
|−
 +
|Hou 2013 https://doi.org/10.1016/j.molliq.2012.11.030
 +
|-
 +
|[N3000][NO3]
 +
|0.367
 +
|0.408
 +
|−
 +
|2.1202<sup>b</sup><br>2.1167<sup>f</sup>
 +
|41.4<sup>b</sup>
 +
|Greaves 2008 https://doi.org/10.1021/cr068040u <br>Capelo 2012<sup>f</sup> https://doi.org/10.1021/jp3066822
 +
|-
 +
|[N3300][SCN]
 +
|−
 +
|−
 +
|−
 +
|2.2686
 +
|−
 +
|Greaves 2008 https://doi.org/10.1021/cr068040u
 +
|-
 +
|[N4000][HCOO]
 +
|0.371
 +
|0.568
 +
|23.0±1.0
 +
|2.0799 <br>2.0802<sup>e</sup>
 +
|33.3<sup>b</sup>
 +
|Greaves 2008 https://doi.org/10.1021/cr068040u <br>Huang 2011 https://doi.org/10.1021/je101184s <br>Greaves 2006 https://doi.org/10.1021/jp0634048 <br>Brown 2022<sup>e</sup> https://doi.org/10.1016/j.molliq.2022.120453
 +
|-
 +
|[N4000][NO3]
 +
|0.383
 +
|−
 +
|−
 +
|2.1214<sup>e</sup>
 +
|−
 +
|Greaves 2008 https://doi.org/10.1021/cr068040u <br>Brown 2022<sup>e</sup> https://doi.org/10.1016/j.molliq.2022.120453
 +
|-
 +
|[N4440][NO3]
 +
|0.351
 +
|−
 +
|−
 +
|2.1395
 +
|−
 +
|Greaves 2008 https://doi.org/10.1021/cr068040u
 +
|-
 +
|N100
 +
|0.160
 +
|−
 +
|−
 +
|−
 +
|−
 +
|Platts 2000 https://doi.org/10.1039/A908853I
 +
|-
 +
|N00(CH2-C6H5)
 +
|0.100
 +
|−
 +
|−
 +
|−
 +
|−
 +
|Platts 2000 https://doi.org/10.1039/A908853I
 +
|-
 +
|N00(C6H5)
 +
|0.260
 +
|−
 +
|−
 +
|−
 +
|−
 +
|Platts 2000 https://doi.org/10.1039/A908853I
 +
|-
 +
|[N5000][HCOO]
 +
|−
 +
|−
 +
|−
 +
|2.0834<br>2.0860<sup>e</sup>
 +
|31.9<sup>b</sup>
 +
|Greaves 2006 https://doi.org/10.1021/jp0634048 <br>Brown 2022<sup>e</sup> https://doi.org/10.1016/j.molliq.2022.120453
 +
|-
 +
|[N5000][CH3COO]
 +
|−
 +
|−
 +
|−
 +
|2.0863<sup>e</sup>
 +
|
 +
|Brown 2022<sup>e</sup> https://doi.org/10.1016/j.molliq.2022.120453
 +
|-
 +
|[N2000]propionate
 +
|−
 +
|−
 +
|−
 +
|2.0615
 +
|31.5<sup>b</sup>
 +
|Greaves 2006 https://doi.org/10.1021/jp0634048
 +
|-
 +
|[N2000]butyrate
 +
|−
 +
|−
 +
|−
 +
|2.0730
 +
|29.6<sup>b</sup>
 +
|Greaves 2006 https://doi.org/10.1021/jp0634048
 +
|-
 +
|[N2000]glycolate
 +
|−
 +
|−
 +
|−
 +
|2.1585
 +
|49.3<sup>b</sup>
 +
|Greaves 2006 https://doi.org/10.1021/jp0634048
 +
|-
 +
|[N2000]lactate
 +
|−
 +
|−
 +
|−
 +
|2.1261
 +
|39.3<sup>b</sup>
 +
|Greaves 2006 https://doi.org/10.1021/jp0634048
 +
|-
 +
|[N2000][HSO4]
 +
|−
 +
|−
 +
|−
 +
|2.0993
 +
|56.3<sup>b</sup>
 +
|Greaves 2006 https://doi.org/10.1021/jp0634048
 +
|-
 +
|[C1py0][HCOO]
 +
|−
 +
|−
 +
|23.1±1.0
 +
|−
 +
|−
 +
|Huang 2011 https://doi.org/10.1021/je101184s
 +
|-
 +
|[C4C1py][NTf2]
 +
|0.187
 +
|0.328
 +
|14.7± 0.5
 +
|−
 +
|−
 +
|Spange 2014 https://doi.org/10.1016/j.molliq.2013.06.016 <br>Huang 2011 https://doi.org/10.1021/je101184s
 +
|-
 +
|[N4441][NTf2]
 +
|0.174
 +
|0.371
 +
|−
 +
|−
 +
|−
 +
|Spange 2014 https://doi.org/10.1016/j.molliq.2013.06.016
 +
|-
 +
|[C4C1Pip][NTf2]
 +
|0.183
 +
|0.347
 +
|−
 +
|−
 +
|−
 +
|Spange 2014 https://doi.org/10.1016/j.molliq.2013.06.016
 +
|-
 +
|[C4C1py][OTf]
 +
|0.170
 +
|0.371
 +
|−
 +
|−
 +
|−
 +
|Crowhurst 2006 https://doi.org/10.1021/jo0615302
 +
|-
 +
|[N4441][DCA]
 +
|0.109
 +
|0.537
 +
|−
 +
|−
 +
|−
 +
|Spange 2014 https://doi.org/10.1016/j.molliq.2013.06.016
 +
|-
 +
|[C4C1py][DCA]
 +
|0.146
 +
|0.470
 +
|18.0± 0.8
 +
|−
 +
|−
 +
|Spange 2014 https://doi.org/10.1016/j.molliq.2013.06.016 <br>Huang 2011 https://doi.org/10.1021/je101184s
 +
|-
 +
|[C8pyr][BF4]
 +
|0.219
 +
|0.292
 +
|−
 +
|−
 +
|−
 +
|Padro 2016 https://doi.org/10.1016/j.molliq.2015.10.055
 +
|-
 +
|[C8pyr][BF4]
 +
|0.226
 +
|0.298
 +
|−
 +
|−
 +
|−
 +
|Kumar 2010 https://doi.org/10.1021/jp908498p
 +
|-
 +
|[C4pyr][BF4]
 +
|0.224
 +
|0.220
 +
|−
 +
|−
 +
|−
 +
|Kumar 2010 https://doi.org/10.1021/jp908498p
 +
|-
 +
|[C4pyr][NTf2]
 +
|−
 +
|−
 +
|15.3±0.5
 +
|−
 +
|−
 +
|Huang 2011 https://doi.org/10.1021/je101184s
 +
|-
 +
|[C8pyr][NTf2]
 +
|0.238
 +
|0.160
 +
|−
 +
|−
 +
|−
 +
|Kumar 2010 https://doi.org/10.1021/jp908498p
 +
|-
 +
|[C4C1py][NTf2]
 +
|0.307
 +
|0.023
 +
|−
 +
|−
 +
|−
 +
|Kumar 2010 https://doi.org/10.1021/jp908498p
 +
|-
 +
|[C6C1py][NTf2]
 +
|0.317
 +
|0.125
 +
|−
 +
|−
 +
|−
 +
|Kumar 2010 https://doi.org/10.1021/jp908498p
 +
|-
 +
|[C8C1py][NTf2]
 +
|0.335
 +
|0.141
 +
|−
 +
|−
 +
|−
 +
|Kumar 2010 https://doi.org/10.1021/jp908498p
 +
|-
 +
|[N2220][OMs]
 +
|−
 +
|0.491<sup>c</sup>
 +
|−
 +
|−
 +
|−
 +
|Debeljuh 2013 https://doi.org/10.1021/jp4043232
 +
|-
 +
|[N2220][HSO4]
 +
|−
 +
|0.455<sup>c</sup>
 +
|−
 +
|−
 +
|−
 +
|Debeljuh 2013 https://doi.org/10.1021/jp4043232
 +
|-
 +
|[N2220][H2PO4]
 +
|−
 +
|0.435<sup>c</sup>
 +
|−
 +
|−
 +
|−
 +
|Debeljuh 2013 https://doi.org/10.1021/jp4043232
 +
|-
 +
|[N2220][TfA]
 +
|−
 +
|0.584
 +
|−
 +
|−
 +
|−
 +
|Debeljuh 2013 https://doi.org/10.1021/jp4043232
 +
|-
 +
|[N2220][OTf]
 +
|−
 +
|0.358
 +
|−
 +
|−
 +
|−
 +
|Debeljuh 2013 https://doi.org/10.1021/jp4043232
 +
|-
 +
|[N2220][BF4]
 +
|−
 +
|0.282<sup>c</sup>
 +
|−
 +
|−
 +
|−
 +
|Debeljuh 2013 https://doi.org/10.1021/jp4043232
 
|-
 
|-
 
|[C2C1im]+
 
|[C2C1im]+
−
|0.521
+
|0.220
−
|−0.055
+
|0.055
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[C4C1im]+
 
|[C4C1im]+
−
|0.485
+
|0.205
−
|−0.013
+
|0.081
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[C6C1im]+
 
|[C6C1im]+
−
|0.457
+
|0.194
−
|0.022
+
|0.103
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[C8C1im]+
 
|[C8C1im]+
−
|0.464
+
|0.197
−
|0.045
+
|0.117
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[C10C1im]+
 
|[C10C1im]+
−
|0.455
+
|0.193
−
|0.057
+
|0.124
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[C4Pyr]+
 
|[C4Pyr]+
−
|0.464
+
|0.197
−
|−0.012
+
|0.082
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[C6Pyr]+
 
|[C6Pyr]+
−
|0.444
+
|0.188
−
|0.016
+
|0.099
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[C4Pyr(para-C1)]+
 
|[C4Pyr(para-C1)]+
−
|0.434
+
|0.184
−
|0.053
+
|0.122
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[N4441]+
 
|[N4441]+
Line 132: Line 516:
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[N6661]+
 
|[N6661]+
−
|0.461
+
|0.138
−
|0.118
+
|0.125
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[N8881]+
 
|[N8881]+
−
|0.311
+
|0.134
−
|0.138
+
|0.174
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
−
|-
 
−
|[C4Pyr]+
 
−
|0.464
 
−
|−0.0120
 
−
|−
 
−
|−
 
−
|−
 
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
 
−
|-
 
−
|[C4Pyr]+
 
−
|0.464
 
−
|−0.0120
 
−
|−
 
−
|−
 
−
|−
 
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
 
 
|-
 
|-
 
|Cl−
 
|Cl−
−
|−0.170
+
|−0.063
−
|0.955
+
|0.675
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|Br−
 
|Br−
−
|−0.113
+
|−0.040
−
|0.86
+
|0.617
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[NO2]−
 
|[NO2]−
−
|−0.105
+
|−0.037
−
|0.823
+
|0.594
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[NO3]−
 
|[NO3]−
−
|−0.069
+
|−0.022
−
|0.760
+
|0.555
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|I−
 
|I−
−
|−0.075
+
|−0.024
−
|0.764
+
|0.558
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[ClO4]−
 
|[ClO4]−
−
|0.015
+
|0.013
−
|0.563
+
|0.435
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[CH3COO]−
 
|[CH3COO]−
−
|−0.125
+
|−0.045
−
|0.863
+
|0.619
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[BF4]−
 
|[BF4]−
−
|0.004
+
|0.008
−
|0.577
+
|0.443
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[SCN]−
 
|[SCN]−
−
|−0.055
+
|−0.016
−
|0.723
+
|0.533
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[N(CN)2]−
 
|[N(CN)2]−
−
|−0.066
+
|−0.021
−
|0.662
+
|0.495
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[CF3COO]−
 
|[CF3COO]−
−
|−0.055
+
|−0.016
−
|0.753
+
|0.533
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[CH3SO3]−
 
|[CH3SO3]−
−
|−0.125
+
|−0.045
−
|0.863
+
|0.619
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[PF6]−
 
|[PF6]−
−
|0.046
+
|0.025
−
|0.473
+
|0.379
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[CH3SO4]−
 
|[CH3SO4]−
−
|−0.095
+
|−0.033
−
|0.763
+
|0.557
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[C(CN)3]−
 
|[C(CN)3]−
−
|0.025
+
|0.017
−
|0.553
+
|0.428
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[B(CN)4]−
 
|[B(CN)4]−
−
|0.036
+
|0.021
−
|0.415
+
|0.344
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[CF3SO3]−
 
|[CF3SO3]−
−
|−0.014
+
|0.001
−
|0.583
+
|0.447
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[NTf2]−
 
|[NTf2]−
−
|0.083
+
|0.040
−
|0.413
+
|0.342
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[CamSO3]−
 
|[CamSO3]−
−
|−0.089
+
|−0.030
−
|0.802
+
|0.581
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|-
 
|-
 
|[FAP]−
 
|[FAP]−
−
|0.154
+
|0.070
−
|0.258
+
|0.247
 
|−
 
|−
 
|−
 
|−
 
|−
 
|−
−
|Marion Sappl https://doi.org/10.1016/j.molliq.2024.126646
+
|Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
 
|}
 
|}
 +
a = H<sub>2</sub>O content=0.46%
 +
<br>b = at 27deg C
 +
<br>c = 0.10 vol fraction of H<sub>2</sub>O
 +
<br>d = at 20deg C
 +
<br>e = at 21deg C
  
 
== SMD input database ==
 
== SMD input database ==

Latest revision as of 01:30, 28 October 2025

This page explains how to use the SMD model to simulate an ionic liquid environment in Gaussian calculations. First read the previous general section on SMD. The SMD model is explained in detail in the original paper here.[1] Its use on ILs is similarly explained here.[2] Many useful solvent parameters are also available in this paper.

Types of SMD model for ILs

3 types of SMD for ILs have been defined.[2]

  • SMD The standard SMD model. All parameters are determined for the particular IL (or a very similar one) being used as the solvent environment.
  • SMD-GIL The generic ionic liquid model. The average values above are used for all parameters, except φ and ψ, which are simply calculated from the chemical formula of the IL.
  • SMD-PGPThe partial generic parameters model. Any parameter which has been measured for that IL is used. For any parameters which you do not have values for, use the average values.

Example: [C4C1Im][NTf2]

  • All parameters for this IL have been measured, and can be found in reference 2.[2] That means we can use the standard SMD method.
  • To get a value for φ take the number of aromatic carbon atoms (3) and divide by the number of non-hydrogen atoms (25). φ = 0.12.
  • To get a value for ψ take the number of electronegative halogen atoms (6) and divide by the number of non-hydrogen atoms (25). ψ = 0.24.
  • To define these parameters place the following line at the bottom of the input file (include one blank line before and at least one blank line after):
  • eps=11.52 epsinf=2.037 SurfaceTensionAtInterface=53.97 HBondAcidity=0.259 HBondBasicity=0.238 CarbonAromaticity=0.12 ElectronegativeHalogenicity=0.24
  • see following data for other ILs

calculations using SMD in Orca

This is not fully tested

Easiest is to use the SMD keyword for one of the prescribed solvents
! DLPNO-CCSD(T) SMD(ethanol) defGrid3 def2-TZVP def2-TZVP/C verytightscf TightPNO
Then you can define a solvent, to call smd you have to give it a solvent, then you can "overwrite" with the IL solvent parameters, here they are for SMD-GIL
note that the refractive index for the IL is given only for 25 ºC so I have set that for 20ºC to the same value, this needs checking
also on comparing the radii used there is something fishy with O radii!
may need to use "radius[8] x.xx" to correct
! DLPNO-CCSD(T) def2-TZVP def2-TZVP/C verytightscf TightPNO
%cpcm
   smd true
   smdsolvent "ethanol"
   rsolv 0.0
   epsilon 11.5
   soln 1.43
   soln25 1.43
   sola 0.229
   solb 0.265
   solg 61.24
   solc 0.25
   solh 0.0
 end
%pal nprocs 16 end
%maxcore 2400

alpha and beta database

Solvent alpha beta eps n2 surface tension reference
[C4C1Im][BF4] 0.229 0.265 11.50 1.43 61.24 Bernales 2012 http://pubs.acs.org/doi/abs/10.1021/jp304365v
[C2C1Im][BF4] 0.293 0.249 12.8 1.9875 78.3 Crespo 2022 https://doi.org/10.1016/j.molliq.2022.119188
[N1114][NTf2] − − 15.7±1.0 1.9830 33.2 Huang 2011 https://doi.org/10.1021/je101184s
Bhattacharjee 2014 https://doi.org/10.1016/j.fluid.2014.08.005
[N2114][NTf2] − − − 1.9974 − de Ferro 2019 https://doi.org/10.1021/acs.jced.9b00442
[N5222][NTf2] − − 12.5±0.7 − − Huang 2011 https://doi.org/10.1021/je101184s
[N1000][HCOO] − − 41.0±1.5 2.0552a 43.1b Huang 2011 https://doi.org/10.1021/je101184s
Greaves 2006 https://doi.org/10.1021/jp0634048
[N2000][HCOO] 0.355 0.537 31.5±1.5 2.0575 38.5b Greaves 2008 https://doi.org/10.1021/cr068040u
Huang 2011 https://doi.org/10.1021/je101184s
Greaves 2006 https://doi.org/10.1021/jp0634048
[N2200][HCOO] − − − 2.0378e − Brown 2022e https://doi.org/10.1016/j.molliq.2022.120453
[N2000][NO3] 0.355 0.371 26.3±1.5 2.1095 47.3b Greaves 2008 https://doi.org/10.1021/cr068040u
Huang 2011 https://doi.org/10.1021/je101184s
Greaves 2006 https://doi.org/10.1021/jp0634048
[N2000][NO3] 0.457 0.371 28.73 2.1115d 69.3 Crowhurst 2003 https://doi.org/10.1039/B303095D
Crespo 2022d https://doi.org/10.1016/j.molliq.2022.119188
[N2000][CH3COO] − − − 2.0578 − Hou 2013 https://doi.org/10.1016/j.molliq.2012.11.030
[N3000][HCOO] 0.363 0.549 − 2.0676e − Greaves 2008 https://doi.org/10.1021/cr068040u
Brown 2022e https://doi.org/10.1016/j.molliq.2022.120453
[N3000][CH3COO] − − − 2.0750 − Hou 2013 https://doi.org/10.1016/j.molliq.2012.11.030
[N3000][NO3] 0.367 0.408 − 2.1202b
2.1167f 		41.4b Greaves 2008 https://doi.org/10.1021/cr068040u
Capelo 2012f https://doi.org/10.1021/jp3066822
[N3300][SCN] − − − 2.2686 − Greaves 2008 https://doi.org/10.1021/cr068040u
[N4000][HCOO] 0.371 0.568 23.0±1.0 2.0799
2.0802e 		33.3b Greaves 2008 https://doi.org/10.1021/cr068040u
Huang 2011 https://doi.org/10.1021/je101184s
Greaves 2006 https://doi.org/10.1021/jp0634048
Brown 2022e https://doi.org/10.1016/j.molliq.2022.120453
[N4000][NO3] 0.383 − − 2.1214e − Greaves 2008 https://doi.org/10.1021/cr068040u
Brown 2022e https://doi.org/10.1016/j.molliq.2022.120453
[N4440][NO3] 0.351 − − 2.1395 − Greaves 2008 https://doi.org/10.1021/cr068040u
N100 0.160 − − − − Platts 2000 https://doi.org/10.1039/A908853I
N00(CH2-C6H5) 0.100 − − − − Platts 2000 https://doi.org/10.1039/A908853I
N00(C6H5) 0.260 − − − − Platts 2000 https://doi.org/10.1039/A908853I
[N5000][HCOO] − − − 2.0834
2.0860e 		31.9b Greaves 2006 https://doi.org/10.1021/jp0634048
Brown 2022e https://doi.org/10.1016/j.molliq.2022.120453
[N5000][CH3COO] − − − 2.0863e Brown 2022e https://doi.org/10.1016/j.molliq.2022.120453
[N2000]propionate − − − 2.0615 31.5b Greaves 2006 https://doi.org/10.1021/jp0634048
[N2000]butyrate − − − 2.0730 29.6b Greaves 2006 https://doi.org/10.1021/jp0634048
[N2000]glycolate − − − 2.1585 49.3b Greaves 2006 https://doi.org/10.1021/jp0634048
[N2000]lactate − − − 2.1261 39.3b Greaves 2006 https://doi.org/10.1021/jp0634048
[N2000][HSO4] − − − 2.0993 56.3b Greaves 2006 https://doi.org/10.1021/jp0634048
[C1py0][HCOO] − − 23.1±1.0 − − Huang 2011 https://doi.org/10.1021/je101184s
[C4C1py][NTf2] 0.187 0.328 14.7± 0.5 − − Spange 2014 https://doi.org/10.1016/j.molliq.2013.06.016
Huang 2011 https://doi.org/10.1021/je101184s
[N4441][NTf2] 0.174 0.371 − − − Spange 2014 https://doi.org/10.1016/j.molliq.2013.06.016
[C4C1Pip][NTf2] 0.183 0.347 − − − Spange 2014 https://doi.org/10.1016/j.molliq.2013.06.016
[C4C1py][OTf] 0.170 0.371 − − − Crowhurst 2006 https://doi.org/10.1021/jo0615302
[N4441][DCA] 0.109 0.537 − − − Spange 2014 https://doi.org/10.1016/j.molliq.2013.06.016
[C4C1py][DCA] 0.146 0.470 18.0± 0.8 − − Spange 2014 https://doi.org/10.1016/j.molliq.2013.06.016
Huang 2011 https://doi.org/10.1021/je101184s
[C8pyr][BF4] 0.219 0.292 − − − Padro 2016 https://doi.org/10.1016/j.molliq.2015.10.055
[C8pyr][BF4] 0.226 0.298 − − − Kumar 2010 https://doi.org/10.1021/jp908498p
[C4pyr][BF4] 0.224 0.220 − − − Kumar 2010 https://doi.org/10.1021/jp908498p
[C4pyr][NTf2] − − 15.3±0.5 − − Huang 2011 https://doi.org/10.1021/je101184s
[C8pyr][NTf2] 0.238 0.160 − − − Kumar 2010 https://doi.org/10.1021/jp908498p
[C4C1py][NTf2] 0.307 0.023 − − − Kumar 2010 https://doi.org/10.1021/jp908498p
[C6C1py][NTf2] 0.317 0.125 − − − Kumar 2010 https://doi.org/10.1021/jp908498p
[C8C1py][NTf2] 0.335 0.141 − − − Kumar 2010 https://doi.org/10.1021/jp908498p
[N2220][OMs] − 0.491c − − − Debeljuh 2013 https://doi.org/10.1021/jp4043232
[N2220][HSO4] − 0.455c − − − Debeljuh 2013 https://doi.org/10.1021/jp4043232
[N2220][H2PO4] − 0.435c − − − Debeljuh 2013 https://doi.org/10.1021/jp4043232
[N2220][TfA] − 0.584 − − − Debeljuh 2013 https://doi.org/10.1021/jp4043232
[N2220][OTf] − 0.358 − − − Debeljuh 2013 https://doi.org/10.1021/jp4043232
[N2220][BF4] − 0.282c − − − Debeljuh 2013 https://doi.org/10.1021/jp4043232
[C2C1im]+ 0.220 0.055 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[C4C1im]+ 0.205 0.081 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[C6C1im]+ 0.194 0.103 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[C8C1im]+ 0.197 0.117 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[C10C1im]+ 0.193 0.124 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[C4Pyr]+ 0.197 0.082 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[C6Pyr]+ 0.188 0.099 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[C4Pyr(para-C1)]+ 0.184 0.122 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[N4441]+ 0.321 0.058 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[N6661]+ 0.138 0.125 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[N8881]+ 0.134 0.174 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
Cl− −0.063 0.675 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
Br− −0.040 0.617 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[NO2]− −0.037 0.594 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[NO3]− −0.022 0.555 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
I− −0.024 0.558 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[ClO4]− 0.013 0.435 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[CH3COO]− −0.045 0.619 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[BF4]− 0.008 0.443 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[SCN]− −0.016 0.533 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[N(CN)2]− −0.021 0.495 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[CF3COO]− −0.016 0.533 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[CH3SO3]− −0.045 0.619 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[PF6]− 0.025 0.379 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[CH3SO4]− −0.033 0.557 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[C(CN)3]− 0.017 0.428 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[B(CN)4]− 0.021 0.344 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[CF3SO3]− 0.001 0.447 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[NTf2]− 0.040 0.342 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[CamSO3]− −0.030 0.581 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646
[FAP]− 0.070 0.247 − − − Sappl 2025 https://doi.org/10.1016/j.molliq.2024.126646

a = H2O content=0.46%
b = at 27deg C
c = 0.10 vol fraction of H2O
d = at 20deg C
e = at 21deg C

SMD input database

Here we will keep a database of SMD parameters used by the group. Please add any IL you use, so no-one else has to re-do the research for the parameters! Please follow the template provided so that it is clear where you get each value from.

SMD-GIL

all values from [2]

Name in Gaussian input file Value Reference Comments/calculations
eps 11.50
epsinf (n2) 2.0449 Value given in reference is n=1.43, it has been squared to give epsinf=2.0449
SurfaceTensionAtInterface 61.24
HBondAcidity (α) 0.229
HBondBasicity (β) 0.265
CarbonAromaticity (φ) compute for your system
ElectronegativeHalogenicity (ψ) compute for your system
eps=11.50 epsinf=2.0449 SurfaceTensionAtInterface=61.24 HBondAcidity=0.229 HBondBasicity=0.265 CarbonAromaticity=x.xx ElectronegativeHalogenicity=x.xx

[C4C1Im][BF4]

all values from [2]

Name in Gaussian input file Value Reference Comments/calculations
eps 11.70
epsinf n2) 2.0207 Value given in reference is n=1.4215, it has been squared to give epsinf=2.0207
SurfaceTensionAtInterface 67.07
HBondAcidity (α) 0.263 Kamlet-Taft 0.627
HBondBasicity (β) 0.320 Kamlet-Taft 0.376
CarbonAromaticity (φ) 0.2000 There are 15 non-H atoms, 3 are aromatic C atoms, value=3/15=0.2000
ElectronegativeHalogenicity (ψ) 0.2667 There are 15 non-H atoms, 4 are electronegative halogen atoms, value =4/15=0.2667
eps=11.70 epsinf=2.0207 SurfaceTensionAtInterface=67.07 HBondAcidity=0.263 HBondBasicity=0.320 CarbonAromaticity=0.2000 ElectronegativeHalogenicity=0.2667

[C4C1Im][PF6]

all values from [2]

Name in Gaussian input file Value Reference Comments/calculations
eps 11.40
epsinf n2) 1.9853 Value given in reference is n=1.4090, it has been squared to give epsinf=1.9853
SurfaceTensionAtInterface 70.24
HBondAcidity (α) 0.266 Kamlet-Taft 0.634
HBondBasicity (β) 0.216 Kamlet-Taft 0.207
CarbonAromaticity (φ) 0.1765 There are 17 non-H atoms, 3 are aromatic C atoms, value=3/17=0.1765
ElectronegativeHalogenicity (ψ) 0.3529 There are 17 non-H atoms, 4 are electronegative halogen atoms, value =6/17=0.3529
eps=11.40 epsinf=1.9853 SurfaceTensionAtInterface=70.24 HBondAcidity=0.266 HBondBasicity=0.216 CarbonAromaticity=0.1765 ElectronegativeHalogenicity=0.3529

[C4C1Im][NTf2]

all values from [2]

Name in Gaussian input file Value Reference Comments/calculations
eps 11.52 [3]
epsinf n2) 2.0366 [4] Value given in reference is n=1.4271, it has been squared to give epsinf=2.0366
SurfaceTensionAtInterface 53.97 [4]
HBondAcidity (α) 0.259 [1] Kamlet-Taft 0.617
HBondBasicity (β) 0.238 [1] Kamlet-Taft 0.243
CarbonAromaticity 0.1200 There are 25 non-H atoms, 3 are aromatic C atoms, value =3/25=0.1200
ElectronegativeHalogenicity 0.2400 There are 25 non-H atoms, 6 are electronegative halogen atoms, value =6/25=0.2400
eps=11.52 epsinf=2.0366 SurfaceTensionAtInterface=53.97 HBondAcidity=0.259 HBondBasicity=0.238 CarbonAromaticity=0.1200 ElectronegativeHalogenicity=0.2400

[C4C1Im][OTf]

Name in Gaussian input file Value Reference Comments/calculations
eps 12.90 [5] Page 1495, number 11 on the list.
epsinf n2) 2.0665 [6] n=1.43755, has been squared to give epsinf=2.0665. Can be found in Table 1, 3rd row.
SurfaceTensionAtInterface unknown
HBondAcidity (α) 0.263 [2] [1] Kamlet-Taft 0.625
HBondBasicity (β) 0.374 [2] [1] Kamlet-Taft 0.464
CarbonAromaticity 0.1667 - There are 18 non-H atoms, 3 are aromatic C atoms, value=3/18=0.1667.
ElectronegativeHalogenicity 0.1667 - There are 18 non-H atoms, 3 are electronegative halogen atoms, value=3/18=0.1667.
eps=12.90 epsinf=2.0665 SurfaceTensionAtInterface=XX HBondAcidity=0.263 HBondBasicity=0.374 CarbonAromaticity=0.1667 ElectronegativeHalogenicity=0.1667

[C4C1Im][SCN]

Name in Gaussian input file Value Reference Comments/calculations
eps 13.70 [5]
epsinf (n2) 2.3691 [7] n=1.53921, has been squared to give epsinf=2.3691 (error in some database calcs with n=1.5436 n2=2.3827)
SurfaceTensionAtInterface 68.34 [7] η=45.41 (mN.m-1) converts to 45.41*1.439= cal mol-1 Å-2=65.34
HBondAcidity (α) 0.18 Kamlet-Taft 0.43
HBondBasicity (β) 0.52 Kamlet-Taft 0.71
CarbonAromaticity 0.2308 There are 13 non-H atoms, 3 are aromatic C atoms, value=3/13=0.2308
ElectronegativeHalogenicity 0.0 There are no electronegative halogen atoms, value=0.0
eps=13.70 epsinf=2.3691 SurfaceTensionAtInterface=68.34 HBondAcidity=0.18 HBondBasicity=0.52 CarbonAromaticity=0.2308 ElectronegativeHalogenicity=0.0

Molten salt [Li+,Na+,K+][CO32-]

Name in Gaussian input file Value Reference Comments/calculations
MolarVolume 57 [8] molar volume Li2CO3 68 Na2CO3 92 K2CO3 124 Å3/molecule, average is 95 and 95*0.6022=57 at T=1.1Tm
Tabs 900 Absolute Temperature in K ie 298+600≈900
??? ThermalExansionCoefficient estimate 20*10-6 K-1 at T=1.1Tm (this is not working!)
eps 3 [8] estimated value
epsinf n2) 2.25 refractive index Na2CO3 1.489-1.535,[9] Li2CO3 1.428-1.572[10] K2CO3 1.426-1.541[11] taking a "mid" value 1.52=2.25
SurfaceTensionAtInterface 273 [8] used surface tension of Na/K/CO3 mixture 50 mol % K2CO3 at 810 ºC , 190.0 dynes/cm
HBondAcidity (α) 0.00 - There are no H-atoms so H-bond acidity is zero

H-bond basicity computations result in proton transfer, NO3 ≈0.74-0.81, Cl ≈0.95-0.98, we assume it is even stronger due to -2 charge

HBondBasicity (β) 0.99
CarbonAromaticity 0.00 - There are no aromatic C atoms
ElectronegativeHalogenicity 0.00 - There are no halogen atoms
Stoichiometry=C2O62Li2Na2K2 MolarVolume=57.0 Tabs=900 eps=3.0 epsinf=2.25 SurfaceTensionAtInterface=273 HBondAcidity=0.0 HBondBasicity=0.99 CarbonAromaticity=0.0 ElectronegativeHalogenicity=0.0

Bismuth halometallate ionic liquid, parameterised for [C2C1Im][BiCl4]

Name in Gaussian input file Value Reference Comments/calculations
eps 11.5 [2] From SMD-GIL
epsinf 2.04 [2] From SMD-GIL
SurfaceTensionAtInterface 61.24 [2] From SMD-GIL
HBondAcidity (α) 0.275 Calculated using [12]
HBondBasicity (β) 0.070 Calculated using [12]
CarbonAromaticity 0.231 From stoichiometry
ElectronegativeHalogenicity 0.308 From stoichiometry
eps=11.5 epsinf=2.04 HBondAcidity=0.275 HBondBasicity=0.070 SurfaceTensionAtInterface=61.24 CarbonAromaticity=0.231 ElectronegativeHalogenicity=0.308

Example table

Name in Gaussian input file Value Reference Comments/calculations
eps
epsinf
SurfaceTensionAtInterface
HBondAcidity (α)
HBondBasicity (β)
CarbonAromaticity
ElectronegativeHalogenicity
eps= epsinf= SurfaceTensionAtInterface= HBondAcidity= HBondBasicity= CarbonAromaticity= ElectronegativeHalogenicity=

References

  1. ↑ 1.0 1.1 1.2 1.3 1.4 Marenich 2009 http://pubs.acs.org/doi/abs/10.1021/jp810292n
  2. ↑ 2.00 2.01 2.02 2.03 2.04 2.05 2.06 2.07 2.08 2.09 2.10 2.11 Bernales 2012 http://pubs.acs.org/doi/abs/10.1021/jp304365v
  3. ↑ Daguenet 2006 http://pubs.acs.org/doi/abs/10.1021/jp0604903
  4. ↑ 4.0 4.1 Huddleston 2001 http://pubs.rsc.org/en/Content/ArticleLanding/2001/GC/b103275p
  5. ↑ 5.0 5.1 M. M. Huang, Y. P. Jiang, P. Sasisanker, G. W. Driver and H. Weingartner, 
J. Chem. Eng. Data, 2011, 56, 1494–1499. http://pubs.acs.org/doi/abs/10.1021/je101184s
  6. ↑ Gonzalez 2012 http://pubs.acs.org/doi/abs/10.1021/je201334p
  7. ↑ 7.0 7.1 G. Vakili-Nezhaad, M. Vatani, M. Asghari and I. Ashour, J. Chem. Thermodyn., 2012, 54, 148–154.
  8. ↑ 8.0 8.1 8.2 G. Janz and M. Lorenz, J. Electrochem. Soc. 1961 volume 108, issue 11, 1052-1058 doi: 10.1149/1.2427946
  9. ↑ https://pubchem.ncbi.nlm.nih.gov/compound/sodium_carbonate#section=Spectral-Properties&fullscreen=true
  10. ↑ Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. B-91
  11. ↑ http://cameo.mfa.org/wiki/Potassium_carbonate
  12. ↑ 12.0 12.1 Cite error: Invalid <ref> tag; no text was provided for refs named abmethod
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