Liste des publications

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Articles

41. Coarse-grained modeling of the oil-water-surfactant interface through the local definition of the pressure tensor and interfacial tension
M. Ndao, F. Goujon, A. Ghoufi, P. Malfreyt
Theoretical Chemistry Accounts, 136 (2017) 21. DOI: 10.1007/s00214-016-2038-y

40. Can we approach the gas-liquid critical point using slab simulation of two coexisting phases?
F. Goujon, A. Ghoufi, P. Malfreyt, D. J. Tildesley
Journal of Chemical Physics, 145 (2016) 124702. DOI: 10.1063/1.4962820 download

39. Development of DPD coarse-grained models: From bulk to interfacial properties
J. G. Solano Canchaya, A. Dequidt, F. Goujon, P. Malfreyt
Journal of Chemical Physics, 145 (2016) 054107. DOI: 10.1063/1.4960114 download

38. Monte Carlo simulations of the static friction between two grafted polymer brushes
A. C. F. Mendonça, F. Goujon, P. Malfreyt, D. J. Tildesley
Physical Chemistry Chemical Physics, 18 (2016) 6164--6174. DOI: 10.1039/c5cp07374j download

37. Structure and rheology of star polymers in confined geometries: a mesoscopic simulation study
F. Zheng, F. Goujon, A. C. F. Mendonça, P. Malfreyt, D. J. Tildesley
Soft Matter, 11 (2015) 8590-8598. DOI: 10.1039/c5sm01799h download

36. Controlling the long-range corrections in atomistic Monte Carlo simulations of two-phase systems
F. Goujon, A. Ghoufi, P. Malfreyt, D. J. Tildesley
J. Chem. Theory Comput., 11 (2015) 4573-4583. DOI:10.1021/acs.jctc.5b00377 download

35. Simulation multi-échelle de matériaux polymères
G. Maurel, F. Goujon, B. Schnell, P. Malfreyt
L'actualité Chimique, 395 (2015) 34-37. download

34. Response to "Comment on 'The gas-liquid surface tension of argon: A reconciliation between experiment and simulation"' [J. Chem. Phys. 142, 107101 (2015)]
F. Goujon, P. Malfreyt, D. J. Tildesley
Journal of Chemical Physics, 142 (2015) 107102. DOI: 10.1063/1.4914150 download

33. Multiscale modeling of the polymer-silica surface interaction: from atomistic to mesoscopic simulations
G. Maurel, F. Goujon, B. Schnell, P. Malfreyt
Journal of Physical Chemistry C, 119 (2015) 4817-4826. DOI: 10.1021/jp510979d download

32. Prediction of structural and thermomechanical properties of polymers from multiscale simulations
G. Maurel, F. Goujon, B. Schnell, P. Malfreyt
RSC Adv., 5 (2015) 14065-14073. DOI: 10.1039/c4ra16417b download

31. Communication: Slab thickness dependence of the surface tension: Toward a criterion of liquid sheets stability
G. Filippini, E. Bourasseau, A. Ghoufi, F. Goujon, P. Malfreyt
J. Chem. Phys., 141(8) (2014) 081103. DOI: 10.1063/1.4894399 download

30. Thermotropic Luminescent Clustomesogen Showing a Nematic Phase: A Combination of Experimental and Molecular Simulation Studies
M. A. Cortes, F. Dorson, M. Prevot, A. Ghoufi, B. Fontaine, F. Goujon, R. Gautier, V. Circu, C. Meriadec, F. Artzner, H. Folliot, S. Cordier, Y. Molard
Chem.-Eur.J., 20(28) (2014) 8561-8565. DOI: 10.1002/chem.201402466 download

29. The gas-liquid surface tension of argon: A reconciliation between experiment and simulation
F. Goujon, P. Malfreyt, D. J. Tildesley
J. Chem. Phys., 140(24) (2014) 244710. DOI: 10.1063/1.4885351 download

28. Structure and dynamics of water confined in a polyamide reverse-osmosis membrane: A molecular simulation study
M. Ding, A. Szymczyk, F. Goujon, A. Soldera, A. Ghoufi
J. Membr. Sci., 458 (2014) 236-244. DOI: 10.1016/j.memsci.2014.01.054 download

27. Host-guest complexation in the ferrocenyl alkanethiols-thio beta-cyclodextrin mixed self-assembled monolayers
G. Filippini, F. Goujon, C. Bonal, P. Malfreyt
J. Phys. Chem. C, 118(6) (2014) 3102-3109. DOI: 10.1021/jp4114128 download

26. The kinetic friction coefficient of neutral and charged polymer brushes
F. Goujon, A. Ghoufi, P. Malfreyt, D. J. Tildesley
Soft Matter, 9(10) (2013) 2966-2972. DOI: 10.1039/c3sm27641d download

25. Energetic competition effects on thermodynamic properties of association between β-CD and Fc group: a potential of mean force approach
G. Filippini, F. Goujon, C. Bonal, P. Malfreyt
J. Phys. Chem. C, 116(42) (2012) 22350-22358. DOI: 10.1021/jp3057724 download

24. Multiscale modeling approach toward the prediction of viscoelastic properties of polymers
G. Maurel, B. Schnell, F. Goujon, M. Couty, P. Malfreyt
J. Chem. Theory Comput., 8(11) (2012) 4570-4579. DOI: 10.1021/ct300582 download

23. Frictional forces in polyelectrolyte brushes: effects of sliding velocity, solvent quality and salt
F. Goujon, A. Ghoufi, P. Malfreyt, D. J. Tildesley
Soft Matter, 8(17) (2012) 4635-4644. DOI: 10.1039/c2sm07450h download

22. Environment effect on the redox properties of Self-Assembled Monolayers: a theoretical investigation of the nature of the supporting electrolyte
G. Filippini, F. Goujon, C. Bonal, P. Malfreyt
Soft Matter, 7(19) (2011) 8961-8968. DOI: 10.1039/c1sm05738c download

21. Free Energy Calculations in Electroactive Self-Assembled Monolayers (SAMs): Impact of the Chain Length on the Redox Reaction
G. Filippini, Y. IsraŽli, F. Goujon, B. Limoges, C. Bonal, P. Malfreyt
J. Phys. Chem. B, 115(40) (2011) 11678-11687. DOI: 10.1021/jp204615e download

20. Toward a prediction of the redox properties of electroactive SAMs: a free energy calculation by molecular simulation
G. Filippini, F. Goujon, C. Bonal, P. Malfreyt
J. Phys. Chem. B, 114(40) (2010) 12897-12907. DOI: 10.1021/jp105632w download

19. Interactions between polymer brushes and a polymer solution: mesoscale modelling of the structural and frictional properties
F. Goujon, P. Malfreyt, D. J. Tildesley
Soft Matter, 6(15) (2010) 3472-3481. DOI: 10.1039/c002204g download

18. Molecular dynamics simulations of ferrocene-terminated self-assembled monolayers
F. Goujon, C. Bonal, B. Limoges, P. Malfreyt
J. Phys. Chem. B, 114(19) (2010) 6447-6454. DOI: 10.1021/jp911467x download

17. Description of Ferrocenylalkylthiol SAMs on gold by molecular dynamics simulation
F. Goujon, C. Bonal, B. Limoges, P. Malfreyt
Langmuir, 25(16) (2009) 9164-9172. DOI: 10.1021/la9007087 download

16. Mesoscopic simulation of entangled polymer brushes under shear: compression and rheological properties
F. Goujon, P. Malfreyt, D. J. Tildesley
Macromolecules, 42(12) (2009) 4310-4318. DOI: 10.1021/ma9000429 download

15. Calculation of the surface tension from Monte Carlo simulations: does the model impact on the finite-size effects?
F. Biscay, A. Ghoufi, F. Goujon, V. Lachet, P. Malfreyt
J. Chem. Phys., 130(18) (2009) 184710. DOI: 10.1063/1.3132708 download

14. Calculation of the long range interactions for interfacial properties
F. Goujon, C. Bonal, P. Malfreyt
Mol. Sim., 35(7) (2009) 538-546. DOI: 10.1080/08927020802600727 download

13. Surface tensions of linear and branched alkanes from Monte Carlo simulations using the Anisotropic United Atom (AUA) model
F. Biscay, A. Ghoufi, F. Goujon, V. Lachet, P. Malfreyt
J. Phys. Chem. B 112(44) (2008) 13885-13897. DOI: 10.1021/jp806127j download

12. Molecular dynamics description of grafted monolayers: effect of the surface coverage
F. Goujon, C. Bonal, B. Limoges, P. Malfreyt
J. Phys. Chem. B 112(45) (2008) 14221-14229. DOI: 10.1021/jp8028825 download

11. Molecular simulation of grafted metal-chelating monolayers: methodology, structure and energy
F. Goujon, C. Bonal, B. Limoges, P. Malfreyt
Mol. Phys. 106(11) (2008) 1397-1411. DOI: 10.1080/00268970802235557 download

10. Mesoscopic simulation of entanglements using dissipative particle dynamics: application to polymer brushes
F. Goujon, P. Malfreyt, D. J. Tildesley
J. Chem. Phys. 129(3) (2008) 034902. DOI: 10.1063/1.2954022 download

9. Surface tension of water and acid gases from Monte Carlo simulations
A. Ghoufi, F. Goujon, V. Lachet, P. Malfreyt
J. Chem. Phys. 128(15) (2008) 154716. DOI: 10.1063/1.2904458 download

8. Multiple histogram reweighting method for the surface tension calculation
A. Ghoufi, F. Goujon, V. Lachet, P. Malfreyt
J. Chem. Phys. 128(15) (2008) 154718. DOI: 10.1063/1.2904460 download

7. Expressions for local contributions to the surface tension from the virial route
A. Ghoufi, F. Goujon, V. Lachet, P. Malfreyt
Phys. Rev. E 77(3) (2008) 031601. DOI: 10.1103/physrevE.77.031601 download

6. Molecular simulations of the n-alkane liquid-vapor interface: Interfacial properties and their long range corrections
C. Ibergay, A. Ghoufi, F. Goujon, P. Ungerer, A. Boutin, B. Rousseau, P. Malfreyt
Phys. Rev. E 75(5) (2007) 051602. DOI: 10.1103/physrevE.75.051602 download

5. The compression of polymer brushes under shear: the friction coefficient as a function of compression, shear rate and the properties of the solvent
F. Goujon, P. Malfreyt, D. J. Tildesley
Mol. Phys. 103(19) (2005) 2675-2685. DOI: 10.1080/00268970500134706 download

4. Monte Carlo versus molecular dynamics simulations in heterogeneous systems: An application to the n-pentane liquid-vapor interface
F. Goujon, P. Malfreyt, J.-M. Simon, A. Boutin, B. Rousseau, A. H. Fuchs
J. Chem. Phys. 121(24) (2004) 12559-12571. DOI: 10.1063/1.1819868 download

3. Dissipative particle dynamics simulations in the grand canonical ensemble: Applications to polymer brushes
F. Goujon, P. Malfreyt, D. J. Tildesley
ChemPhysChem 5(4) (2004) 457-464. DOI: 10.1002/cphc.200300901 download

2. Direct Monte Carlo simulations of the equilibrium properties of n-pentane liquid-vapor interface
F. Goujon, P. Malfreyt, A. Boutin, A. H. Fuchs
J. Chem. Phys. 116(18) (2002) 8106-8117. DOI: 10.1063/1.1468216 download

1. Vapour-liquid phase equilibria of n-alkanes by direct Monte Carlo simulations
F. Goujon, P. Malfreyt, A. Boutin, A. H. Fuchs
Mol. Sim. 27(2) (2001) 99-114. DOI: 10.1080/08927020108023126 download



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