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DOI: 10.1039/D0RA90058C (Correction) RSC Adv., 2020, 10, 19463-19465

Correction: Modelling and prediction of the thermophysical properties of aqueous mixtures of choline geranate and geranic acid (CAGE) using SAFT-γ Mie

Silvia Di Lecce† a, Georgia Lazaroua, Siti H. Khalita, David Pugh‡ b, Claire S. Adjimana, George Jacksona, Amparo Galindo*a and Lisa McQueenc
aDepartment of Chemical Engineering, Centre for Process Systems Engineering, Institute for Molecular Science and Engineering, South Kensington Campus, Imperial College London, London SW7 2AZ, UK. E-mail: a.galindo@imperial.ac.uk
bDepartment of Chemistry, Molecular Sciences Research Hub, White City Campus, Imperial College London, London W12 0BZ, UK
cChemical Development, GSK, 1250 S Collegeville Rd, Collegeville, PA 19426, USA

Received 6th May 2020 , Accepted 6th May 2020

First published on 22nd May 2020

Abstract

Correction for ‘Modelling and prediction of the thermophysical properties of aqueous mixtures of choline geranate and geranic acid (CAGE) using SAFT-γ Mie’ by Silvia Di Lecce et al., RSC Adv., 2019, 9, 38017–38031. DOI: 10.1039/C9RA07057E

The authors regret the omission of one of the authors, David Pugh, from the original manuscript. The corrected list of authors and affiliations for this paper is as shown here.

In addition, we point readers to ref. 1 and 2, together with ref. 17–21 in the original paper, for a complete description of the association contribution to the SAFT-γ Mie equation of state.

The authors also wish to correct a number of typographical errors in Tables 3 and 4. The corrected Tables 3 and 4 are shown below; the letters and numbers in bold indicate the corrected values.

Table 3 Unlike dispersion interaction energies (εkl/kB)/K and repulsive exponents λrkl for use within the SAFT-γ Mie group-contribution approach. CR indicates a combining rule is used to determine the value of the corresponding parameter. The unlike dispersion interactions indicated with CR are calculated using eqn (7) for uncharged groups and eqn (10) for charged groups. The combining rule is used to determine the value of λrkl is given in eqn (6). The unlike group diameters σkl are obtained using the combining rule given in eqn (5) in all cases
Group k Group l (εkl/kB)/K λrkl Ref. Group k Group l (εkl/kB)/K λrkl Ref.
CH3/adjCH3 CH3/adjCH3 256.77 15.050 17 CH[double bond, length as m-dash] Cl− CR CR This work
CH3/adjCH3 CH2/adjCH2 350.77 CR 17 COOH COOH 405.78 8.0000 18
CH3/adjCH3 CH2[double bond, length as m-dash] 333.48 CR 18 COOH H2O 289.76 CR 19
CH3/adjCH3 CH[double bond, length as m-dash] 252.41 CR 18 COOH CH2OH 656.80 CR 19
CH3/adjCH3 COOH 255.99 CR 18 COOH C[double bond, length as m-dash] 609.87 CR This work
CH3/adjCH3 H2O 358.18 100.00 19 COOH COO− 405.78 8.0000 This work
CH3/adjCH3 CH2OH 333.20 CR 19 COOH N+ CR CR This work
CH3/adjCH3 C[double bond, length as m-dash] 281.40 CR 69 COOH Na+ CR CR This work
CH3 COO− 255.99 CR This work COOH K+ CR CR This work
adjCH3 COO− 509.37 CR This work COOH Cl− CR CR This work
CH3/adjCH3 N+ 462.18 CR This work H2O H2O 266.68 17.020 68
CH3/adjCH3 Na+ CR CR This work H2O CH2OH 353.37 CR 19
CH3/adjCH3 K+ CR CR This work H2O C[double bond, length as m-dash] 310.91 8.0000 This work
CH3/adjCH3 Cl− CR CR This work H2O COO− 171.61 CR This work
CH2/adjCH2 CH2/adjCH2 473.39 19.871 17 H2O N+ 1481.3 21.217 This work
CH2/adjCH2 CH2[double bond, length as m-dash] 386.80 CR 18 H2O Na+ 539.68 CR 20
CH2/adjCH2 CH[double bond, length as m-dash] 459.40 CR 18 H2O K+ 376.25 CR 20
CH2/adjCH2 COOH 413.74 CR 18 H2O Cl− 95.406 CR 20
CH2/adjCH2 H2O 423.63 100.00 19 CH2OH CH2OH 407.22 22.699 19
CH2/adjCH2 CH2OH 423.17 CR 19 CH2OH C[double bond, length as m-dash] 799.66 CR This work
CH2/adjCH2 C[double bond, length as m-dash] 286.58 CR 69 CH2OH COO− 656.80 CR This work
CH2 COO− 413.74 CR This work CH2OH N+ 440.99 CR This work
adjCH2 COO− 780.24 CR This work CH2OH Na+ CR CR This work
CH2/adjCH2 N+ 348.30 CR This work CH2OH K+ CR CR This work
CH2/adjCH2 Na+ CR CR This work CH2OH Cl− CR CR This work
CH2/adjCH2 K+ CR CR This work C[double bond, length as m-dash] C[double bond, length as m-dash] 1500.0 8.0000 69
CH2/adjCH2 Cl− CR CR This work C[double bond, length as m-dash] COO− 609.87 CR This work
CH2[double bond, length as m-dash] CH2[double bond, length as m-dash] 300.90 20.271 18 C[double bond, length as m-dash] N+ CR CR This work
CH2[double bond, length as m-dash] CH[double bond, length as m-dash] 275.75 CR 18 C[double bond, length as m-dash] Na+ CR CR This work
CH2[double bond, length as m-dash] COOH CR CR This work C[double bond, length as m-dash] K+ CR CR This work
CH2[double bond, length as m-dash] H2O 387.25 94.463 This work C[double bond, length as m-dash] Cl− CR CR This work
CH2[double bond, length as m-dash] CH2OH 375.51 CR This work COO− COO− 21.264 8.0000 This work
CH2[double bond, length as m-dash] C[double bond, length as m-dash] 203.76 CR This work COO− N+ 24.280 CR This work
CH2[double bond, length as m-dash] COO− CR CR This work COO− Na+ 9.9125 CR This work
CH2[double bond, length as m-dash] N+ CR CR This work COO− K+ 23.999 CR This work
CH2[double bond, length as m-dash] Na+ CR CR This work COO− Cl− 47.154 CR This work
CH2[double bond, length as m-dash] K+ CR CR This work N+ N+ 62.971 8.8971 This work
CH2[double bond, length as m-dash] Cl− CR CR This work N+ Na+ CR CR This work
CH[double bond, length as m-dash] CH[double bond, length as m-dash] 952.54 15.974 18 N+ K+ CR CR This work
CH[double bond, length as m-dash] COOH 453.13 CR This work N+ Cl− 61.989 CR This work
CH[double bond, length as m-dash] H2O 332.21 17.309 This work Na+ Na+ 31.711 12.000 20
CH[double bond, length as m-dash] CH2OH 414.91 CR This work Na+ K+ CR CR This work
CH[double bond, length as m-dash] C[double bond, length as m-dash] 1195.3 CR 69 Na+ Cl− 27.938 CR 20
CH[double bond, length as m-dash] COO− 453.13 CR This work K+ K+ 90.097 12.000 20
CH[double bond, length as m-dash] N+ CR CR This work K+ Cl− 61.010 CR 20
CH[double bond, length as m-dash] Na+ CR CR This work Cl− Cl− 113.77 12.000 20
CH[double bond, length as m-dash] K+ CR CR This work          

Table 4 Association energy εHBab,kl/kB and bonding volume KHBab,kl parameters for use within the SAFT-γ Mie group-contribution approach. For groups with several site types, the interactions are symmetrical, i.e., εHBab,kl = εHBba,lk. Interactions not reported here are set to zero
Group k Site a of group k Group l Site b of group l (εHBab,kl/kB)/K KHBab,kl/Å3 Ref.
COOH H COOH H 6427.9 0.8062 18
COOH e1 H2O H 1451.8 280.89 19
COOH e2 H2O H 1252.6 150.98 19
COOH H H2O e1 2567.7 270.09 19
COOH e1 CH2OH H 1015.5 21.827 19
COOH e2 CH2OH H 547.42 53.150 19
COOH H CH2OH e1 524.04 14.017 19
H2O e1 H2O H 1985.4 101.69 68
H2O e1 CH2OH H 621.68 425.00 19
H2O H CH2OH e1 2153.2 147.40 19
H2O H COO− e1 802.21 52.555 This work
H2O e1 N+ H 2783.7 15.536 This work
CH2OH e1 CH2OH H 2097.9 62.309 19
CH2OH e1 N+ H 1247.2 286.83 This work

The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

References

  1. S. Dufal, T. Lafitte, A. J. Haslam, A. Galindo, G. N. Clark, C. Vega and G. Jackson, Mol. Phys., 2015, 113, 948–984 CrossRef CAS.
  2. S. Dufal, T. Lafitte, A. J. Haslam, A. Galindo, G. N. Clark, C. Vega and G. Jackson, Mol. Phys., 2018, 116, 283–285 CrossRef.

Footnotes

† Current address: Department of Chemistry, Molecular Sciences Research Hub, White City Campus, Imperial College London, London W12 0BZ, UK.
‡ Current address: Kings College London, Department of Chemistry, Britannia House, 7 Trinity Street, London SE1 1DB, UK.
This journal is © The Royal Society of Chemistry 2020