Reply to the ‘Comment on “Negative effective Li transference numbers in Li salt/ionic liquid mixtures: does Li drift in the “Wrong” direction?”’ by K. R. Harris,Phys. Chem. Chem. Phys., 2018,20, DOI: 10.1039/C8CP02595A

2018 ◽  
Vol 20 (47) ◽  
pp. 30046-30052 ◽  
Author(s):  
Monika Schönhoff ◽  
Cornelia Cramer ◽  
Florian Schmidt
Keyword(s):  
Ionic Liquid ◽  
Reference Frame ◽  
Liquid Mixtures ◽  
Chem Phys ◽  
Transference Numbers ◽  
Negative Transference ◽  
External Reference ◽  
Wrong Direction ◽  
Phys Chem Chem Phys

Irrespective of the choice of an internal or external reference frame, Li+cations may have negative transference numbers.

scholarly journals Correction: Comment on “Negative effective Li transference numbers in Li salt/ionic liquid mixtures: does Li drift in the “Wrong” direction?” by M. Gouverneur, F. Schmidt and M. Schönhoff, Phys. Chem. Chem. Phys., 2018, 20, 7470

2019 ◽  
Vol 21 (2) ◽  
pp. 929-929
Author(s):  
Kenneth R. Harris
Keyword(s):  
Ionic Liquid ◽  
Liquid Mixtures ◽  
Chem Phys ◽  
Transference Numbers ◽  
Wrong Direction ◽  
Phys Chem Chem Phys

Correction for ‘Comment on “Negative effective Li transference numbers in Li salt/ionic liquid mixtures: does Li drift in the “Wrong” direction?” by M. Gouverneur, F. Schmidt and M. Schönhoff, Phys. Chem. Chem. Phys., 2018, 20, 7470’ by Kenneth R. Harris, Phys. Chem. Chem. Phys., 2018, 20, 30041–30045.

Negative effective Li transference numbers in Li salt/ionic liquid mixtures: does Li drift in the “Wrong” direction?

2018 ◽  
Vol 20 (11) ◽  
pp. 7470-7478 ◽  
Author(s):  
M. Gouverneur ◽  
F. Schmidt ◽  
M. Schönhoff
Keyword(s):  
Ionic Liquid ◽  
Electric Field ◽  
Liquid Mixtures ◽  
Transference Numbers ◽  
Wrong Direction ◽  
Drift Direction

Due to association with anions and an inverted drift direction in an electric field, Li+ cations have negative effective transference numbers.

scholarly journals Correction: Self-diffusion, velocity cross-correlation, distinct diffusion and resistance coefficients of the ionic liquid [BMIM][Tf2N] at high pressure

2021 ◽  
Author(s):  
Kenneth R. Harris ◽  
Mitsuhiro Kanakubo
Keyword(s):  
High Pressure ◽  
Ionic Liquid ◽  
Cross Correlation ◽  
Chem Phys ◽  
Diffusion Velocity ◽  
Self Diffusion ◽  
Resistance Coefficients ◽  
Phys Chem Chem Phys

Correction for ‘Self-diffusion, velocity cross-correlation, distinct diffusion and resistance coefficients of the ionic liquid [BMIM][Tf2N] at high pressure’ by Kenneth R. Harris et al., Phys. Chem. Chem. Phys., 2015, 17, 23977–23993, DOI: 10.1039/C5CP04277A.

scholarly journals Correction: A molecular dynamics study of the ionic liquid, choline acetate

2017 ◽  
Vol 19 (18) ◽  
pp. 11709-11709
Author(s):  
Jon A. L. Willcox ◽  
Hyunjin Kim ◽  
Hyung J. Kim
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Chem Phys ◽  
Phys Chem Chem Phys

Correction for ‘A molecular dynamics study of the ionic liquid, choline acetate’ by Jon A. L. Willcox et al., Phys. Chem. Chem. Phys., 2016, 18, 14850–14858.

Comment on “Bi-layering at ionic liquid surfaces: a sum – frequency generation vibrational spectroscopy – and molecular dynamics simulation-based study” by T. Iwahashi, T. Ishiyama, Y. Sakai, A. Morita, D. Kim and Y. Ouchi, Phys. Chem. Chem. Phys., 2020, 22, 12565

2021 ◽  
Author(s):  
Moshe Deutsch ◽  
Olaf M. Magnussen ◽  
Julia Haddad ◽  
Diego Pontoni ◽  
Bridget M. Murphy ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Surface Structure ◽  
Chem Phys ◽  
Dynamics Simulation ◽  
X Ray ◽  
Sum Frequency ◽  
Simulation Based ◽  
Phys Chem Chem Phys

Serious discrepancies are demonstrated between the proposed mono/bilayer surface structure and X-ray measurements, which rather support a depth-decaying multilayer surface structure.

scholarly journals Correction: Elucidation of transport mechanism and enhanced alkali ion transference numbers in mixed alkali metal–organic ionic molten salts

2017 ◽  
Vol 19 (36) ◽  
pp. 25220-25220
Author(s):  
Fangfang Chen ◽  
Maria Forsyth
Keyword(s):  
Alkali Metal ◽  
Molten Salts ◽  
Transport Mechanism ◽  
Chem Phys ◽  
Transference Numbers ◽  
Mixed Alkali ◽  
Metal Organic ◽  
Phys Chem Chem Phys ◽  
Alkali Ion

Correction for ‘Elucidation of transport mechanism and enhanced alkali ion transference numbers in mixed alkali metal–organic ionic molten salts’ by Fangfang Chen et al., Phys. Chem. Chem. Phys., 2016, 18, 19336–19344.

scholarly journals Correction: Free ion diffusivity and charge concentration on cross-linked polymeric ionic liquid iongel films based on sulfonated zwitterionic salts and lithium ions

2021 ◽  
Author(s):  
David Valverde ◽  
Abel Garcia-Bernabé ◽  
Andreu Andrio ◽  
Eduardo García-Verdugo ◽  
Santiago V. Luis ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Chem Phys ◽  
Lithium Ions ◽  
Polymeric Ionic Liquid ◽  
Free Ion ◽  
Charge Concentration ◽  
Phys Chem Chem Phys

Correction for ‘Free ion diffusivity and charge concentration on cross-linked polymeric ionic liquid iongel films based on sulfonated zwitterionic salts and lithium ions’ by David Valverde et al., Phys. Chem. Chem. Phys., 2019, 21, 17923–17932, DOI: 10.1039/C9CP01903K.

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

2018 ◽  
Author(s):  
Tim Gould
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Comprehensive Analysis ◽  
Genetic Approach ◽  
Representative Subset ◽  
Phys Chem Chem Phys

The GMTKN55 benchmarking protocol introduced by [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55's 1500 benchmarking values require energies for around 2500 systems to be calculated, making it a costly exercise. This manuscript introduces three subsets of GMTKN55, consisting of 30, 100 and 150 systems, as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach, and consequently can reproduce key results of the full GMTKN55 database, including ranking of approximations.

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