Laboratoire de Physico-Chimie Moléculaire

Publications and Patents

67) E.Levert, S.Lacelle, E.Zysman-Colman, A.Soldera, “Influence of Molecular Structure on Phase Transitions in Liquid Crystal Binary Mixtures: the Role of the Orientation of the Central Ester”, J. Mol. Liq. C (2013), , . DOI: .

66) S.Rondeau-Gagné, J.R.Néabo, M.Desroches, K.Cantin, A.Soldera, J-F.Morin, “On the importance of the amide configuration on the gelation process and topochemical polymerization of phenylacetylene macrocycles”, J. Mat. Chem. C (2013), 1, 2680. DOI: 10.1039/C2TC00467D.

65) A.Plante, S.Palato, O.Lebel, A.Soldera, “Functionalization of Molecular Glasses: Effect on the Glass Transition Temperature”, J. Mat. Chem. C (2013), 1, 1037. DOI: 10.1039/.

64) R.N. Eren, A.Plante, A. Meunier, A. Laventure, Y. Huang, J.G. Briard, K.J. Creber, C. Pellerin, A. Soldera, O. Lebel, “One ring to rule them all: effect of aryl substitution on glass-forming ability in mexylaminotriazine molecular glasses”, Tetrahedron (2012), 68, 10130. DOI: 10.1016/j.tet.2012.09.103.

63) A.Soldera, “Atomistic Simulations of Vinyl Polymers”, Mol. Sim.(2012), 431(1), 183. Invited article in the topical issue on "New Developments in Molecular Simulation" - J. Delhommelle ed. DOI: 10.1080/08927022.2012.677536.

62) B.Champagne, J.Guthmuller, F.Perreault, A.Soldera, “Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties”, J. Phys. Chem. C (2012), 116(13), 7552. DOI: 10.1021/jp300072k

61) P.Laflamme, A. Beaudoin, T. Chapaton, C. Spino, A.Soldera, “Molecular modeling assisted design of new monomers utilized in fuel cell proton exchange membranes”, J. Membr. Sci. (2012), 401-402, 56.  DOI:10.1016/j.memsci.2012.01.027.

60) P.Laflamme, A. Beaudoin, T. Chapaton, C. Spino, A.Soldera, “Simulated Infrared Spectra of Triflic Acid During Proton Dissociation”, J. Comput. Chem. (2012), 33, 1190.  DOI: 10.1002/jcc.22950.

59) P.Laflamme, F.Porzio, B.Ameduri, A.Soldera, “Characterization of the telomerization reaction path for the vinylidene fluoride with °CCl3 radicals” , Polym. Chem. (2012), 3, 652. DOI: 10.139/C1PY00467K. Cover of the March issue.

58) A. Soldera, “Multi-Scale Approach for Designing New Ferroelectric Liquid Crystals with Nonlinear Optical Properties” , Ferroelectrics (2012), 431, 183.

57) F. Porzio, E. Levert, A. Soldera, “Molecular Dynamics Simulation of the SmC Phase” , Ferroelectrics (2012), 431, 121.

56) E. Levert, F. Porzio, M-A. Beaudoin, E. Zysman-Colman, A. Soldera, “Investigation of the Relationship Between the Molecular Structure and the Thermal Stabilisation of the Smectic C Phase in Four Series of Calamitic Smectogens” , accepted for publication in Ferroelectrics (2012), 431, 32.

55) N.Metatla, S. Palato, B. Commarieu, J. Claverie, A.Soldera, "Melting of Polymer NanoCrystals: A Comparison Between Experiments and Simulation", Soft Matter, (2012), 8, 347. DOI: 10.1039/C1SM06446K.

54) S. Palato, N.Metatla, A.Soldera, "Temperature Behavior of the Kohlrausch Exponent for a Series of Vinylic Polymers Modelled by an All-Atomistic Approach", Eur. Phys. J. E (2011), 34, 90. DOI: 10.1140/epje/i2011-11090-y.  Published in the topical issue on Physics of Glasses - M. Falk, T. Egami, S. Sastry eds.

53) A. Lafleur-Lambert, S. Rondeau-Gagné, A.Soldera, J-F. Morin, Synthesis and Characterization of a New Ethynyl-Bridged C60 Derivative Bearing a Diketopyrrolopyrrole Moiety, Tet. Lett. (2011), 52, 5008. DOI: 10.1016/j.tetlet.2011.07.029.

52) N.Metatla, A.Soldera, “Mechanical properties of vinylic polymers using static molecular modeling”, Macromol. Theo. Simul. (2011), 20, 266. Cover of the May issue.

51) S. Rondeau-Gagné, A. Lafleur-Lambert, A.Soldera, J-F. Morin, “Ethynyl-Bridged Fullerene Derivatives: Effect of the Secondary Group on Electronic Properties”, New J. Chem. (2011), 35(4), 942. DOI: 10.1039/C1NJ20011A.

50) N.Metatla, J-P. Jay-Gerin, A.Soldera, “Molecular Dynamics Simulation of Sub-Critical and Supercritical Water at Different Densities”, 5th Int. Sym. SCWR (ISSCWR-5) Vancouver, British Columbia, Canada, March 13-16 (2011), ISBN : 978-1-926773-02-5.

49) provisional patent Chapaton, T. J.; Capehart, T. W.; Soldera, A.; Spino, C., Zriba, R., ‘Organic superacid monomers containing a bis-sulfonic acid group and methods of making and using the same’; Provisional patent No. P010845-US-NP Publication Date: April, 29 2011.

48) patent Capehart, T. W.; Capehart, G., Maier, G.; Spino, C.; Chapaton, T. J.; Gross, M.; Soldera, A., ‘Organic superacids, polymers, derived from organic superacids, and methods of making and using the same’;
Patent No. US7,863,402 B2 (Jan 2011) Publication Date: Jan 3, 2011.

47) A.Soldera, N.Metatla, A.Beaudoin, S.Said, Y.Grohens, “Heat Capacities Of Both PMMA Stereomers: Comparison Between Atomistic Simulation And Experimental Data”, Polymer (2010), 51, 2106. DOI: 10.1016/j.polymer.2010.03.003.

46) Maier, Gerhard; Capehart, Tenneille Weston; Spino, Claude; Chapaton, Thomas J.; Soldera, Armand, "Organic superacids, polymers derived from organic superacids, and making membranes for fuel cell applicationst";
Patent No. US 20090043068 (Feb 12, 2009), Application No. US 2008-136979,  Patent No. WO 2008-US66628 (Dec 24, 2008), Application No. WO 2008-US66628.

45) A.Soldera, W.T.Capehart, Y.Qi, “Phase transition and morphology of polydispersed ABA’ triblock copolymers determined by continuous and discrete simulations”, J. Chem. Phys. (2009), 130, 064902.

44) R.Vadnais, M.-A. Beaudoin, A. Soldera, "Study of the influence of ester orientation in thermal stability of the smectic C phase: Simulation investigation", J. Chem. Phys. (2008), 129(16), 164908.

43) R.Vadnais, M.-A. Beaudoin, A. Beaudoin, B. Heinrich, A. Soldera, "Study of the influence of ester orientation in thermal stability of the smectic C phase: Experimental investigation", Liquid Crystals (2008), 35, 357-364.

42) A.Soldera, "Modélisation mésoscopique des polymères - Simulation de la morphologie" Techniques de l'ingénieur/AF 6045 Traité Sciences fondamentales / volume AF6 / janvier 2008.

41) A.Soldera, F. Perreault, B. Champagne, “Multi-scale Approach To The Design Of Ferroelectric Liquid Crystals For NLO Applications”, AIP Proceedings (2008), 1046(1), 52-55.

40) N.Metatla, A.Soldera, “The Vogel-Fulcher-Tamman Equation Investigated by Atomistic Simulation with Regard to the Adam-Gibbs Model”, Macromolecules (2007), 40, 9680-9685.

39) Cugnet, D.Lucas, F.Lemaître, E.Collange, B. Hanquet, A. Vallat, Y.Mugnier, A.Soldera, P.D.Harvey, “ Generation, Characterization, and Electrochemical Behavior of the Palladium–Hydride Cluster [Pd3(dppm)3(μ3-CO)(μ3-H)]+ (dppm=Bis(diphenylphosphinomethane)”, Chem. Eur. J. (2007), 13, 5338-5346.

38) F. Perreault, B. Champagne, A.Soldera, “Theoretical design of sulfinate-based ferroelectric liquid crystals displaying second-order nonlinear optical properties”, Chem. Phys. Lett. (2007), 440(1-3), 116-120.

37) A.Soldera, N.Metatla, “Glass transition of polymers: Atomistic simulation versus experiments”, Phys. Rev. E (2006), 74, 061803.

36) Metatla, A.Soldera, “Computation of densities, bulk moduli and glass transition temperatures, of vinylic polymers from atomistic simulation”, Mol. Sim. (2006), 32(14), 1187-1193.

35) C.Cugnet, D.Lucas, F.Lemaître, E.Collange, A.Soldera, Y.Mugnier, P.D.Harvey, “Unexpected Reaction of the Unsaturated Cluster Host and Catalyst, Pd3(dppm)3(m3-CO)2+, with the Hydroxide Ion; Spectroscopic and Kinetic Evidence of an Inner-Sphere Mechanism”, Chem. Eur. J. (2006), 12(32), 8386-8395.

34) F. Perreault, M.-A. Beaudoin, D. Fortin, A.Soldera, "Crystal structure of liquid crystalline compounds possessiong a 1,4-diaryl-1-buten-3-yne rigid core", Mol. Cryst. Liq. Cryst. (2006), 460, 3-15.

33) A.Soldera, F. Perreault, P. Ayotte, B. Champagne, J. Lessard, “Design of New Ferroelectric Liquid Crystals for Non-Linear Optical Applications”, PHOTONS (2006), 4(1), 30-33.

32) A.Soldera, M.-A. Beaudoin, G. O'Brien, J. Lessard, "Liquid crystal molecules with an enyne rigid core", Liquid Crystals (2005), 32(10), 1223-1231.

31) X. Tong, G. Wang, A. Soldera, Y. Zhao, "How Can Azobenzene Block Copolymer Vesicles Be Dissociated and Reformed by Light?", J. Phys. Chem. B (2005), 109, 20281-20287.

30) Soldera, "Modélisation moléculaire : Théorie ET/OU Expérience ; Le rôle du scientifique modélisateur" ; ACCN, Nov-Déc 2005, 18-19.

29) A.Soldera, N. Metatla "Study of the Glass Transition Temperatures of Stereoregular PMMAs Using Different Force Fields", Internet Electron. J. Mol. Des. (2005), 4, 721–736.

28) A.Soldera, N. Metatla "Glass transition phenomena obsereved in stereoregular PMMAs using molecular modeling", Composites Part A (2005), 36(4), 521-530.

27) A.Soldera, Y.Grohens " Cooperativity in stereoregular PMMAs observed by molecular simulation", Polymer (2004), 45(4), 1307-1311.

26) A.Soldera, R. Théberge "Towards a new class of ferroelectric liquid crystal molecules for nonlinear optical applications", Liquid Crystals (2003), 30(10), 1251-1254.

25) A.Soldera, "Molecular modeling used as a probe of interactions to study the polymeric glass transition" in Proceedings of the 17th International Symposium on High Performance Computing Systems and Applications and OSCAR Symposium 2003. NRC Research Press, Sénéchal D. (Editor), 99-103.

24) A.Soldera, "Modélisation moléculaire des polymères linéaires" Techniques de l'ingénieur/AF 6042 Traité Sciences fondamentales / volume AF6 / janvier 2003.

23) A.Soldera, E. Monterrat, "Mid-IR Optical Properties of a Polymer Film: Comparison Between Classical Molecular Simulations and Experimental Techniques" Polymer (2002), 43(22). 6027-6035.

22) Y.Grohens, L.Hamon, G.Reiter, A.Soldera, Y.Holl, "Overview of Relevant Factors Affecting the Glass Transition of Supported Ultra-Thin Polymer Films", Eur. Phys. J. E (2002), 8, 217-224.

21) A.Soldera, "Energetic Analysis of PMMA", Polymer (2002), 43(15), 4269-4275.

20) A.Soldera, Y.Grohens, "Local Dynamics of Stereoregular PMMAs Using Molecule Simulation", Macromolecules (2002), 35(3), 722-726.

19) A.Soldera, Y.Grohens, "Molecular Modeling of the Glass Transition of Stereoregular PMMAs", Polym.-Plast. Technol. & Engineering (2002), 41(3), 559-568.

18) A.Soldera, Y.Grohens, “Modélisation Moléculaire de la Transition Vitreuse de PMMA Stéréoréguliers”, ENTROPIE (2001), 37(235/236), 102-107.

17) L.Hamon, Y.Grohens, A.Soldera, Y.Holl, "Miscibility in Blends of Stereoregular Poly(methyl methacrylate)/Poly(ethylene oxide) Based Oligomers", Polymer (2001), 42, 9679-9703.

16) T.M. Madkour, A.Soldera, "Tacticity Induced Molecular Microstructure Dependence of the Configurational Properties of Metallocene-Synthesized Polypropylenes", Europ.Polym.J. (2001), 37(6), 1105-1113.

15) A. Soldera, "Molecular Modeling of Polymer-Chain Tacticity", Polym.-Plast. Technol. & Engineering (2000), 39(3), 457-467.

14) A.Soldera, “Comparison Between the Glass Transition Temperatures of the Two PMMA Tacticities: a Molecular Dynamics Simulation Point of View”, Macromol. Symp. (1998), 133, 21-32.

13) A.Soldera, “Determination of the Polymer Tacticity from Calculation of Infrared Spectra Based on Classical Molecular Simulations”, Macromol. Symp. (1998), 133,11-20.

12) A.Soldera, J.P. Dognon, “Infrared Absorption Spectra of Polymers from Classical Molecular Simulation”, Macromol. Symp. (1997), 119, 157-164.

11) A.Soldera, R.E.Prud'homme, “Epitaxial Crystallization in Mixtures of Optically Active Polyesters”, Macromolecules (1997), 30 (10), 3107-3109.

10) A.Soldera, “Simulation Moléculaire des Polymères”, ACCN (1997), 4, 14-15.

9) J.P. Dognon, P. Barbarat, H. Mathis, A. Soldera, “Optical Materials Engineering”, Solutions, January 1997, 16.

8) M. Tabrizian, A. Soldera, C.G. Bazuin, “Pyridinium Salt Liquid Crystals - Effect of Mesogen Extension and Alkyl Chain Length”, Liquid Crystals (1995), 18(3), 475-482.

7) A.Soldera, J.F.Nicoud, Y.Galerne, A.Skoulios, D.Guillon, “Ferroelectric Liquid Crystals with a Tolane Rigid Core and Optically Active Alkyl Sulfinate Group: Synthesis, Characterization, Molecular Modeling, and Stereochemical Investigations”, Chemistry of MATERIALS (1994), 6(5), 625-632.

6) A.C.Ribeiro, A.Dreyer, L.Oswald, J.F.Nicoud, A.Soldera, D.Guillon, Y.Galerne, “Columnar and Smectic Ordering in a TGBA Phase”, J. Phys. II France (1994), 4(3), 407-412.

5) C.G.Bazuin, L.Rancourt, S.Villeneuve, A.Soldera, “Miscibility of Blends of Poly(2,6-dimethyl 1,4-phenylene oxide) with Polystyrene-based Ionomers and Parents Copolymers”, J. Polym. Sci., B. Physic (1993), 31(10), 1431-1440.

4) A.Soldera, J.F.Nicoud, Y.Galerne, A.Skoulios, D.Guillon, “Synthesis and Properties of New Ferroelectric Liquid Crystalline Compounds Having a Tolane Rigid Core and an Optically Active Alkyl Sulfinate Group”, Liquid Crystals (1992), 12(2), 347-353.

3) H.T.Nguyen, A.Babeau, C.Léon, J.P.Marcerou, C.Destrade, A.Soldera, D.Guillon, A.Skoulios, “Diarylethane a-chloroester ferroelectric liquid crystals“, Liquid Crystals (1991), 9(2), 253-266.

2) J.Le Moigne, B.François, D.Guillon, A.Hilberer, A.Skoulios, A.Soldera, F.Kajzar, “Towards Ordered Conjugated Polymers for Non-Linear Optics: Acetylenic and Diacetylenic Liquid-Crystalline Derivatives”, Inst. Phys. Conf. Ser. (1989), 103, 209-214.

1) Le Moigne, A.Soldera, D.Guillon, A.Skoulios, “Acetylenic and Diacetylenic Liquid-Crystalline Monomers: Towards Ordered Conjugated Polymers”, Liquid Crystals (1989), 6(6), 627-639.