Publications et thèses du L2IA

Dernière parution

2017

1- "Determination of Uranyl-TBP aggregates structures coupling experiments with molecular dynamic simulations"
P. Guilbaud, L. Berthon, W. Louisfrema, O. Diat and N. Zorz

accepted for publication in Chemistry - A European Journal

2- "Self-assembly of a bio-based extractant in methyl esters: combination of small angle X-ray scattering experiments and molecular dynamics simulations"
Donatien Gomes Rodrigues,, Ophélie Fadel, Pierre Bauduin, Luc Girard, Philippe Guilbaud, Annabelle L’Hermitte, Anne Rossignol-Castera and Olivier Diat
accepted in Green Chemistry.

DOI: 10.1039/C7GC01769C; Vectoleo ANR-14-LAB4-0005 project

3- "Analysis of the second harmonic generation signal from a liquid/air and
liquid/liquid interface.
"
Pham ThanhTung,Jonchere Alban,Dufrêche Jean-Francois, Brevet Pierre-Francois and Diat Olivier
J. Phys. Chem. 146 (14), (2017) 144701; ILLA ANR-12-BS08-0021-02 project

4- "Polyoxometalate/polyethylene glycol interactions in water: From nano-assemblies in water to crystal formation by electrostatic screening."
T. Buchecker, X. Le Goff, B. Naskar, A. Pfitzner, O. Diat and P. Bauduin
Chemistry-A European Journal, DOI: 10.1002/chem.201700044

5- "Micellisation in vegetable oils: A structural characterisation."
Ophélie Fadel, Luc Girard, Donatien Gomes Rodrigues, Pierre Bauduin, Xavier Le Goff, Anne Rossignol-Castera, Annabelle L’Hermitte and Olivier Diat
Colloids and Surfaces B: Biointerfaces 154 (2017) 279–286; Vectoleo ANR-14-LAB4-0005 project

6- "Supramolecular “Big Bang” in a Single-Ionic Surfactant/Water System Driven by Electrostatic Repulsion: From Vesicles to Micelles"
Loïc Leclercq, Pierre Bauduin, and Véronique Nardello-Rataj
Langmuir, 2017, 33 (14), pp 3395–3403; CATASURF ANR-10-CD2I-0001 project

7- "The impact of the structuring of hydrotropes in water on the mesoscale solubilisation of a third hydrophobic component."
T. Büchecker, S. Krickl, R. Winkler, I. Grillo, P. Bauduin, D. Touraud, A. Pfitzner and W. Kunz
Phys. Chem. Chem. Phys., 19 (3) 2017, 1806-16

2016

8 articles, 1 PhD defense

1- "Switchable Self-assembly of Prussian Blue Analogs Nano-tiles Triggered by Salt Stimulus"
Dmytro Dedovets, Pierre Bauduin, Jeremy Causse, Luc Girard and Olivier Diat
Phys Chem Chem Phys 18 (2016) 3188-3196 (ANR DEMETERRES)

2- "How to explain microemulsions formed by solvent mixtures without conventional surfactants"
T. N. Zemb,, M.Klossek, T. Lopiana, J. Marcus, S. Schöettl, D. Horinek, S. F. Prevost, D. Touraud, O. Diat, S. Marcelja and Werner Kunz
Proc. Natl. Acad. Sci, 113 (16), 2016, 4260–4265; doi: 10.1073/pnas.1515708113 (ERC REECYCLE)

3- "Small-Angle Scattering and morphologies of ultra-flexible microemulsions"
Sylvain Prévost, Tobias Lopian, Maximilian Pleines, Olivier Diat and Thomas Zemb
J. Appl. Cryst. 49 (2016) 2063-2072

4- "Metal Recognition Driven by Weak Interactions: a Case Study in Solvent Extraction"
R. Poirot, X. Le Goff, O. Diat, D. Bourgeois and D. Meyer
Chem. Phys. Chem, 17(14) (2016) 2112-7

5- "Solvent extraction: Structure of the liquid/liquid interface containing a diamide ligand"
E. Scoppola, E. B. Watkins, R. A. Campbell, O. Konovalov, L. Girard, J-F Dufrêche, G. Ferru, G. Fragneto and O. Diat
Angewandte Chemie Int. ed. 55(32), 2016, 9326-30; ILLA ANR-12-BS08-0021-02 project

6- "Self-organization of semifluorinated alkanes in non-aqueous media: a first step towards a mesoporous silicon carbide"
B. Gouze
Ph.D. Montpellier University, ED459
PhD defense, april 18th, 2016
Projet ANR FANTA-SiC (ANR-JS08-0010)

7- "MHz ultrasound induced roughness of fluid interfaces"
Boubekri, Rym; Gross, Michel; In, Martin; Diat, Olivier; Nobili, Maurizio; Möhwald, Helmuth; Stocco, Antonio
Langmuir 32(40), 2016, 10177-83. (ChemiSyst labex program)

8- "Nanostructuring in ethanol/“ethanolotrope”/rapeseed oil automotive biofuels"
Damian Brock, Tobias Lopian, Ali Khoshsima, Pierre Bauduin, Olivier Diat,
Didier Touraud and Werner Kunz, Coll. Int. Sci. Comm. 14 (2016) 1-3

9- "Soft templated mesoporous SiC from polycarbosilane grafted onto triblock
copolymers"

Thibaud Nardin, Benoît Gouze, Julien Cambedouzou and Olivier Diat
Materials Letters, 185 (2016) 424-27 (ANR JCJC Fantasic)

2015

12 publications, 2 thesis, 1 patent

1- "Solvent extraction: a study of the liquid/liquid interface with Ligands combining x-ray and neutron reflectivity measurements"
E. Scoppola
Ph.D. Montpellier University, ED459, PhD defense, November 30th, 2015 

2- "Elaboration de carbure de Silicium poreux et mesoporeux par voie moléculaire"
T. Nardin
Ph.D. Montpellier University, ED459, PhD defense, November 2nd, 2015

3- "Influence of additives on the structure of surfactant-free microemulsions"
Julien Marcus, Didier Touraud, Sylvain Prévost, Olivier Diat, Thomas Zemb and Werner Kunz
Phys Chem Chem Phys, 17(48) (2015) 32528-38

4- "Nano-structures in clear and homogeneous mixtures of rapeseed oil and ethanol in presence of green additives"
A. Khoshsima, M. Reza Dehghani, D. Touraud, J. Marcus, O. Diat and W. Kunz
Colloid Polym. Sci. 293(11) (2015) 3225-35

5- "Water dynamics in nanoporous alteration layer coming from glass alteration"
Rebiscoul D., Cambedouzou J., Briman I. M., Cabie M., Brau HP. and Diat, O.
J. Phys. Chem. C, 119(28) (2015) 15982-93

6- "Nanometer-Size Polyoxometalate Anions Adsorb Strongly on Neutral Soft Surfaces"
B. Naskar, O. Diat, V. Nardello-Rataj and P. Bauduin
J. Phys. Chem C 119(36) (2015) 20985-92
CATASURF ANR-10-CD2I-0001 project

7- "Development of pharmaceutical clear gel based on Peceol®, lecithin, ethanol and water: Physicochemical characterization and stability study"
A. Mouri, O. Diat, A. El Ghzaoui, I. Ly, Ch. Dorandieu, J.-C. Maurel, J.-M. Devoisselle and Ph. Legrand
J. Coll. Int. Sci. 457 (2015) 152 – 161

8- "Elaborating ordered silicon carbide nanorods by preceramic polymer nanocasting"
T. Nardin, J. Cambedouzou, J. Ravaux, Johann; C. Rey, D. Myere and O. Diat
RSC Advances  5(105)  (2015)  86156-62

9- "Structure of Liquid/Liquid interface during Solvent Extraction combining X-ray and Neutron Reflectivity Measurements"

E. Scoppola, E. Watkins, G. Li Destri, L. Porcar, R. A. Campbell, O. Konovalov, G. Fragneto and O. Diat
Phys. Chem. Chem. Phys. 17 (2015) 15093 – 15097

10- "Procédé de séparation sélectif d'un cation métallique à partir d'un milieu aqueux" 
French patent application, n° EN 15 56604, D. Dedovets, P. Bauduin and O. Diat, Jan 2015

11- "Towards surfactant-free and water-free microemulsions"
V. Fischer, J. Marcus, D. Touraud, O. Diat and W. Kunz
J. Coll. Int. Sci. 453 (2015) 186 – 193

12- "Evaluation of ion separation coefficients by foam flotation using carboxylate surfactant"
  C. Micheau, A. Schneider, L. Girard and P. Bauduin
Colloids and Surfaces A: Physicochemical and Engineering Aspects 470 (2015) 52 – 59

13- "Surface activity and molecular organization of metallacarborane at the air/water interface revealed by nonlinear optics"

P.-M. Gassin, L. Girard, G. Martin-Gassin, D. Brusselle, A. Jonchère, O. Diat, P. Bauduin, F. Teixidor
Langmuir 31 (8) (2015) 2297 – 2303
ILLA ANR-12-BS08-0021-02 project

14- "Recycling metals by controlled transfer of ionic species: en route to ienaics"

Th. Zemb, C. Bauer, P. Bauduin, L. Belloni, C. Déjugnat, O. Diat, V. Dubois, J.-F. Dufrêche, S. Dourdain, M. Duvail, C. Larpent, F. Testard and S. Pellet-Rostaing
Colloid Polym. Sci. 293(1) (2015) 1 – 22

15- "Comprehension of direct extraction of hydrophilic antioxidants using vegetable oils by polar paradox theory and small angle X-ray scattering analysis"
Y. Li, A. S. Fabiano-Tixier, K. Ruiz, A. Rossignol Castera, P. Bauduin, O. Diat and F. Chemat
Food Chemistry 173 (2015) 873 – 880

2014

12 publications

"Supramolecular Colloidosomes Based on Tri(dodecyltrimethylammonium) Phosphotungstate: A Bottom-Up Approach"

L. Leclercq, A. Mouret, P. Bauduin and V. Nardello-Rataj
Langmuir, 2014, 30(19), pp 5386 – 5393
CATASURF ANR-10-CD2I-0001 project

"Second harmonic generation at liquid interface: molecular organization, supramolecular assemblies, and chirality"
E. Benichou, P.-M. Gassin, G. Gassin-Martin, A. Bruyère, I. Russier-Antoine, C. Jonin, O. Diat and P.-F. Brevet
Proc. SPIE  8983, Organic Photonic Materials and Devices XVI, 898307 (March 7, 2014);   doi: 10.1117/12.2038061

"Covalent amphiphilic polyoxometalates for the design of biphasic microemulsion systems"
V. Jallet, G. Guillemot, J. Lai, P. Bauduin, V. Nardello-Rataj and A. Proust
Chem. Comm. 50 (2014) 6610 – 6612
CATASURF ANR-10-CD2I-0001 project

"Water solubilization capacity of pharmaceutical microemulsions based on Peceol®, lecithin and ethanol"
A. Mouri, O. Diat, A. El Ghzaoui, A. Ajovalasit, D. Lerner, J.-C. Maurel, J.-M. Devoisselle, C. Dorandeu and P. Legrand
International Journal of Pharmaceutics 475(1-2), (2014), 324 – 334

"Phase behavior of a reverse microemulsion based on Peceol®"
A. Mouri, O. Diat, A. El Ghzaoui, C. Bauer, J.-C. Maurel, J.-M. Devoisselle, Ch. Dorandeu and Ph. Legrand
J. Colloid Interface Sci., 416 (2014) pp 139 – 146

"Structure of organic solution in solvent extraction combining molecular dynamics and x-ray scattering"
G. Ferru, D. Gomes-Rodrigues, L. Berthon, O. Diat, P. Bauduin and Ph. Guilbaud
Angew. Chem. Int. Ed. 53 (2014) pp 1 – 6
DOI: 10.1002/anie.201402677
ILLA ANR-12-BS08-0021-02 project

"New insights into the extraction of uranium(VI) by a N,N-dialkylamide"
F. Rodrigues, G. Ferru, L. Berthon, N. Boubals, P. Guilbaud, C. Sorel, O. Diat, P. Bauduin, N. Morel-Desrosiers and M.-C. Charbonnel
Mol. Phys. 112(9-10), 2014 pp 1362 – 74

"Perpendicular and lateral equations of state in layered systems of amphiphiles"
P. Bauduin and Th. Zemb
Curr. Opin. Coll. Int. Sci. 19(1) (2014) 9 – 16

"Emergence of Micelles in Ternary Solutions Without Surfactants"
S. Schöttl, J. Marcus, O. Diat, D. Touraud, W. Kunz, Th. Zemb and D. Horinek
Chemical Science
DOI: 10.1039/C4SC00153B

 

"Extractant Molecules as Hosts in Surfactant Monolayers or Bilayers" (book chapter 4)
O. Diat, P. Bauduin, T. Zemb, J.-F. Dufrêche and D. Meyer
in Liposomes, Lipid Bilayers and Model Membranes: From Basic Research to Application
(G. Pabst, J. Katsaras, N. Kucerka and M.-P. Nieh Eds) CRC Press (March 7, 2014)

"Tracking Molecular Aggregates at a Liquid Interface by Non Linear Correlation Spectroscopy"
P.-M. Gassin, G. Martin-Gassin, E. Benichou and P.-F. Brevet
J. Phys. Chem C 118(2) (2014) pp 1135 – 1141
ILLA ANR-12-BS08-0021-02 project

"Surfactant behaviour of metallacarboranes. A study based on the electrolysis of water"
F. Teixidor, C. Vinas, M. Tarrés, P. Bauduin, P. Farràs and P. González-Cardoso
Dalton Trans. 43 (2014) pp 5062; DOI: 10.1039/C3DT52825A

 

2013

"Binary and ternary phase behaviors of short double-chain quaternary ammonium amphiphiles: surface tension, polarized optical microscopy and SAXS investigations"
B. Hong, J. Lai, L. Leclercq, M. Collinet-Fressancourt, J.-M. Aubry, P. Bauduin and V. Nardello-Rataj
J. Phys. Chem. B 117(47) (2013) pp 14732 – 14742
CATASURF ANR-10-CD2I-0001 project

"Auto-assemblage d'anions dicarbollides"
D. Brusselle
Ph.D. Montpellier 2 University, ED459
PhD defense, December 16th, 2013

"Tensioactif carboxylique polyethoxylé pour la flottation ionique: étude fondamentale de la solution à la mousse"
C. Micheau
Ph.D. Montpellier 2 University, ED459
PhD defense, November 13th, 2013

"Procédé de séparation d'un couple formé d'un tensioactif et d'au moins un ion"
C. Micheau, P. Bauduin and O. Diat
French patent, WO 2015063073 A1

"Lyotropic lamellar phase made of monolayered θ-shaped amphiphiles"
D. Brusselle, P. Bauduin, L. Girard, A. Zaulet, C. Viñas, F. Teixidor, I. Ly and O. Diat
Angew. Chem. Int. Ed. 52(46), 12114 – 12118 (2013)

 

"Specific salt and pH effects on foam film of a pH sensitive surfactant"
C. Micheau, P. Bauduin, O. Diat and S. Faure
Langmuir 29(27), 2013 pp 8472 – 8481

"A Mixed Model to Described Interfacial Tension Evolution During Surfactant Transfer Across a Liquid/Liquid Interface"
P.-M. Gassin, R. Champory, G. Martin-Gassin, J.-F. Dufrêche and O. Diat
Colloids and Surfaces A: Physicochemical and Engineering Aspects 436(5) 1103 – 1110 (2013); (ILLA ANR-12-BS08-0021-02 project)

"Ion Extraction"
P. Bauduin and L. Girard
In: R. Savinell, K. Ota, G. Kreysa (Eds.) Encyclopedia of Applied Electrochemistry Springer-Verlag Berlin Heidelberg (2013)

"How do anions affect self-assembly and solubility of cetylpyridinium surfactants in water"
W. Müller, C. Dejugnat, T. Zemb, J.-F. Dufrêche and O. Diat
J. Phys. Chem. B 117(5) 1345 – 1356 (2013)

 

2012

9 publications

2 ANR (partner) "Celadyct" and (coordinator) "ILLA"

  1. "Surface pressure induced 2D-crystallization of POM-based Surfactants: preparation of nanostructured thin films"
    L. de Viguerie, A. Mouret, H.-P. Brau, V. Nardello-Rataj, A. Proust and P. Bauduin
    CrystEngComm 14, 8446 – 8453 (2012); (CATASURF ANR-10-CD2I-0001 project)

  2. "PalmitateLuciferin: A Molecular Design for the Second Harmonic Generation Study of Ion Complexation at the Air-Water Interface"
    G. Martin-Gassin, G. Arrachart, P.-M. Gassin, N. Lascoux, I. Russier-Antoine, C. Jonin, E. Benichou, S. Pellet-Rostaing, O. Diat and P.-F. Brevet
    J. Phys. Chem. C 116(13), 7450 – 7456 (2012)

  3. "Nitric Acid Extraction with Monoamide and Diamide Monitored by Second Harmonic Generation at the Water/Dodecane Interface"
    G. Martin-Gassin, P.-M. Gassin, L. Couston, O. Diat, E. Benichou and P.-F. Brevet
    Conference: 25th Meeting of the European-Colloid-and-Interface-Society (ECIS), Berlin
    Colloids and Surfaces A: Physicochemical and Engineering Aspects 413, 130 – 135 (2012)

  4. "Hydration of sugar based surfactants under osmotic stress: a SAXS study"
    C. Bauer, P. Bauduin, L. Girard, O. Diat and T. Zemb
    Conference: 25th Meeting of the European-Colloid-and-Interface-Society (ECIS), Berlin
    Colloids and Surfaces A: Physicochemical and Engineering Aspects 413, 92 – 100 (2012)

  5. "Kinetics of Triton-X100 transfer across the water/dodecane interface: analysis of the interfacial tension variation"
    P.-M. Gassin, G. Martin-Gassin, D. Meyer, J.-F. Dufrêche and O. Diat
    J. Phys. Chem C 116(24), 13152 – 13160 (2012)

  6. "Liquid/liquid metal extraction: phase diagram topology resulting from molecular interactions between extractant, ion, oil and water"
    C. Bauer, P. Bauduin, J.-F. Dufrêche, T. Zemb and O. Diat
    Eur. Phys. J. Special. Topics 213, 225 – 241 (2012)

  7. "Inelastic neutron scattering study of Ni-substituted Ce0.5Fe4Sb12 skutterudite compounds"
    Girard, L.; Adroja, D. T.; Chapon, L.; Taylor, J.W.; Viennois, R. Ravot, D. and Pashen, S; Journal of Physics: cong Ser. 2012 vol 391, 012013 (Conference: International Conference on Strongly Correlated Electron Systems (SCES) Location: Cambridge, ENGLAND Date: AUG 29-SEP 03, 2012 )

  8. "The effect of position and length of alkyl substituents in pyridinium based ionic liquids on temperature dependent transport properties"
    N. Papaiconomoua, O. Zech, P. Bauduin, J.-M. Lévêque and W. Kunz
    Electrochimica Acta 70, 124 – 130 (2012)

  9. "Pickering emulsion stabilized by catalytic polyoxometalate nanoparticles: a new effective reaction medium for oxidation"
    L. Leclercq, A. Mouret, A. Proust, V. Schmitt, P. Bauduin, J.-M. Aubry, V. Nardello-Rataj
    Chem. Eur. J. 18 (45), 14352 – 14358 (2012). (CATASURF ANR-10-CD2I-0001 project)

 

2011

10 publications + 1 PhD thesis
in collaboration with various universities or intitutes: Lille, Regensburg, Bordeaux, Lyon

  1. "Counter Anion Effect on the Self-Aggregation of Dimethyl-di-N-octylammonium Cation: A Dual Behavior between Hydrotropes and Surfactants"
    M. Collinet-Fressancourt, L. Leclercq, P. Bauduin, J.-M. Aubry and V. Nardello-Rataj
    J. Phys. Chem. B 115, 11619 – 11630 (2011); (CATASURF ANR-10-CD2I-0001 project)

  2. "Influence of surfactant amphiphilicity on the phase behavior of IL-based microemulsions"
    A. Harrar O. Zech, A. Klaus, P. Bauduin, W Kunz
    J. Coll. Int. Sci. 362(2) 423 – 429 (2011)

  3. "Second harmonic generation monitoring of nitric acid extraction by a monoamide at the water–dodecane interface"
    G. Martin-Gassin, P.-M. Gassin, L. Couston, O. Diat, E. Benichou and P.-F. Brevet
    Phys. Chem. Chem. Phys. 12(11), 2138 – 2144 (2011)


  4. Ph.D. Montpellier II University, ED459
    "Metal ion extractant in microemulsions: where solvent extraction and surfactant science meet", Caroline Bauer
    June 10th, 2011

  5. "Surfactin Self-Assembles into Direct and Reverse Aggregates in Equilibrium and Performs Selective Metal Cation Extraction"
    C. Dejugnat, T. Zemb and O. Diat
    ChemPhysChem 12(11), 2138 – 2144 (2011)

  6. "A Theta-Shaped Amphiphilic Cobaltabisdicarbollide Anion: Transition From Monolayer Vesicles to Micelles"
    P. Bauduin, S. Prevost, P. Farràs, F. Teixidor, O. Diat and T. Zemb
    Angew. Chem. Int. Ed. 50(23), 5298 – 5300 (2011)

  7. "[emim][etSO(4)] as the Polar Phase in Low-Temperature-Stable Microemulsions"
    A. Harrar, O. Zech, R. Hart, P. Bauduin, T. Zemb and W. Kunz
    Langmuir 27(5), 1635 – 1642 (2011)

  8. "Ion extraction mechanism studied in a lyotropic lamellar phase"
    A. Banc, P. Bauduin, B. Desbat, I. Ly and O. Diat
    J. Chem. Phys. B 115(6), 1376 – 1384 (2011)

  9. "Liquid interface functionalized by an ion extractant: the case of Winsor III microemulsions"
    C. Bauer, P. Bauduin, O. Diat and T. Zemb
    Langmuir 27(5), 1653 – 1661 (2011)

  10. "Effects of alkaline cations on self-assembly of cetylpyridinium surfactants"
    W.Müller, C. Déjugnat, O.Diat and T. Zemb
    Tenside Surfactants and Detergents,  pp. 40 – 47 (2011)

 

2010

5 publications + 1 Ph.D. thesis + 1 ANR (partner) "CATASURF"

  1. PhD University Montpellier II, ED459
    "Extraction liquide-solide des cations métalliques par des cations amphiphiles", Wolfram Müller December 10th, 2010.

  2. "Ion Extractant as Cosurfactant at the Water-Oil Interface in Microemulsions"
    C. Bauer, P. Bauduin, O. Diat and T. Zemb
    Tenside Surfactants Detergents 05, 307 – 311 (2010)

  3. "Synthesis, Physicochemical Properties, and Toxicity Data of New Hydrophobic Ionic Liquids Containing Dimethylpyridinium and Trimethylpyridinium Cations"
    N. Papaiconomou, J. Estager, Y. Traore, P. Bauduin, C. Bas, S. Legeai, S. Viboud and M. Draye
    J. Chem. Eng. Data 55(5), 1971 – 1979 (2010)

  4. "Biodiesel, a sustainable oil, in high temperature stable microemulsions containing a low-toxic room temperature ionic liquid as polar phase"
    O. Zech, P. Bauduin, P. Palatzky, D. Touraud and W. Kunz
    Energy & Env. Sci. 3(6), 846 – 851 (2010)

  5. "Tracking an ion complexing agent within bilayers"
    A. Banc, P. Bauduin and O. Diat
    Chem. Phys. Lett. 494(4-6), 301 – 305 (2010)

  6. "Study of extractant molecules as cosurfactant at water-oil interface in microemulsions"
    C. Bauer, P. Bauduin, O. Diat and T. Zemb
    Proceedings of the Spanish Committee of Detergents, Surfactants and Related Industries (CED 40) Barcelona, Spain (2010/04)

 

2009

4 publications

  1. "Third phase formation in liquid/liquid extraction: a colloidal approach" (Chapter 17)
    F. Testard, P. Bauduin, T. Zemb and L. Berthon
    Ion exchange and solvent Extraction (volume 19) (B. A. Moyer Ed) CRC Press (Published August 19, 2009)

  2. "X-ray studies of ion specific effects"
    P. Viswanath, L. Girard, J. Daillant, L. Belloni (2009) in "Specific ion effects" edited by Werner Kunz (Université de Regensburg, Allemagne) World scientific.

  3. "Ionic Liquid Tunes Microemulsion Curvature"
    L. Liu, P. Bauduin, T. Zemb, J. Eastoe and J. C. Hao
    Langmuir 25(4), 2055 – 2059 (2009)

  4. "Microemulsions with an Ionic Liquid Surfactant and Room Temperature Ionic Liquids As Polar Pseudo-Phase"
    O. Zech, S. Thomaier, P. Bauduin, T. Ruck, D. Touraud and W. Kunz
    J. Phys. Chem. B 113(2), 465 – 473 (2009)