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Volumn 30, Issue 2, 2014, Pages 461-469

Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studied with 1H-13C solid-state NMR and molecular dynamics simulations

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATIONS; ORDER-PARAMETER PROFILE; PENTAETHYLENE GLYCOLS; SURFACTANT BILAYER; SURFACTANT LAMELLAR; TEMPERATURE DEPENDENCE; UNITED ATOM MOLECULAR DYNAMICS SIMULATIONS;

EID: 84892699337     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la404684r     Document Type: Article
Times cited : (24)

References (60)
  • 1
    • 55749086377 scopus 로고    scopus 로고
    • Polyoxyethylated nonionic surfactants and their applications in topical ocular drug delivery
    • Jiao, J. Polyoxyethylated nonionic surfactants and their applications in topical ocular drug delivery Adv. Drug Delivery Rev. 2008, 60, 1663-1673
    • (2008) Adv. Drug Delivery Rev. , vol.60 , pp. 1663-1673
    • Jiao, J.1
  • 2
    • 77956460337 scopus 로고    scopus 로고
    • Complex fluids of poly(oxyethylene) monoalkyl ether nonionic surfactants
    • Dong, R.; Hao, J. Complex fluids of poly(oxyethylene) monoalkyl ether nonionic surfactants Chem. Rev. 2010, 110, 4978-5022
    • (2010) Chem. Rev. , vol.110 , pp. 4978-5022
    • Dong, R.1    Hao, J.2
  • 3
  • 6
    • 19844371602 scopus 로고
    • Phase behaviour of polyoxyethylene surfactants with water. Mesophase structures and partial miscibility (cloud points)
    • Mitchell, D. J.; Tiddy, G. J. T.; Waring, L.; Bostock, T.; McDonald, M. P. Phase behaviour of polyoxyethylene surfactants with water. Mesophase structures and partial miscibility (cloud points) J. Chem. Soc., Faraday Trans. 1 1983, 79, 975-1000
    • (1983) J. Chem. Soc., Faraday Trans. 1 , vol.79 , pp. 975-1000
    • Mitchell, D.J.1    Tiddy, G.J.T.2    Waring, L.3    Bostock, T.4    McDonald, M.P.5
  • 7
    • 0007285891 scopus 로고
    • Highly curved defects in lyotropic (nonionic) lamellar phases. Origin and role in hydration process
    • Paz, L.; Di Meglio, J. M.; Dvolaitzky, M.; Ober, R.; Taupin, C. Highly curved defects in lyotropic (nonionic) lamellar phases. Origin and role in hydration process J. Phys. Chem. 1984, 88, 3415-3418
    • (1984) J. Phys. Chem. , vol.88 , pp. 3415-3418
    • Paz, L.1    Di Meglio, J.M.2    Dvolaitzky, M.3    Ober, R.4    Taupin, C.5
  • 8
    • 0034316048 scopus 로고    scopus 로고
    • Diffusion coefficients in a lamellar lyotropic phase: Evidence for defects connecting the surfactant structure
    • Constantin, D.; Oswald, P. Diffusion coefficients in a lamellar lyotropic phase: evidence for defects connecting the surfactant structure Phys. Rev. Lett. 2000, 85, 4297-4300
    • (2000) Phys. Rev. Lett. , vol.85 , pp. 4297-4300
    • Constantin, D.1    Oswald, P.2
  • 10
    • 0035830263 scopus 로고    scopus 로고
    • Kinetic pathway of lamellar -> Gyroid transition: Pretransition and transient states
    • Imai, M.; Saeki, A.; Teramoto, T.; Kawaguchi, A.; Nakaya, K.; Kato, T.; Ito, K. Kinetic pathway of lamellar -> gyroid transition: pretransition and transient states J. Chem. Phys. 2001, 115, 10525-10531
    • (2001) J. Chem. Phys. , vol.115 , pp. 10525-10531
    • Imai, M.1    Saeki, A.2    Teramoto, T.3    Kawaguchi, A.4    Nakaya, K.5    Kato, T.6    Ito, K.7
  • 11
    • 33646392733 scopus 로고    scopus 로고
    • 2H NMR evidence for the formation of random mesh phases in nonionic surfactant-water systems
    • 2H NMR evidence for the formation of random mesh phases in nonionic surfactant-water systems J. Phys. Chem. B 2006, 110, 8184-8187
    • (2006) J. Phys. Chem. B , vol.110 , pp. 8184-8187
    • Baciu, M.1    Olsson, U.2    Leaver, M.S.3    Holmes, M.C.4
  • 12
    • 34249734160 scopus 로고    scopus 로고
    • Viscoelasticity of a nonionic lamellar phase
    • Medronho, B.; Miguel, M. G.; Olsson, U. Viscoelasticity of a nonionic lamellar phase Langmuir 2007, 23, 5270-5274
    • (2007) Langmuir , vol.23 , pp. 5270-5274
    • Medronho, B.1    Miguel, M.G.2    Olsson, U.3
  • 13
    • 0033639623 scopus 로고    scopus 로고
    • 4 - A lattice model simulation
    • 4-a lattice model simulation Langmuir 2000, 16, 671-676
    • (2000) Langmuir , vol.16 , pp. 671-676
    • Klose, G.1    Levine, Y.K.2
  • 14
    • 0035250628 scopus 로고    scopus 로고
    • Molecular dynamics simulations of a phospholipid-detergent mixture
    • Schneider, M. J.; Feller, S. E. Molecular dynamics simulations of a phospholipid-detergent mixture J. Phys. Chem. B 2001, 105, 1331-1337
    • (2001) J. Phys. Chem. B , vol.105 , pp. 1331-1337
    • Schneider, M.J.1    Feller, S.E.2
  • 15
    • 33947408324 scopus 로고    scopus 로고
    • Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants
    • Shinoda, W.; DeVane, R.; Klein, M. L. Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants Mol. Simul. 2007, 33, 27-36
    • (2007) Mol. Simul. , vol.33 , pp. 27-36
    • Shinoda, W.1    Devane, R.2    Klein, M.L.3
  • 16
    • 56049086620 scopus 로고    scopus 로고
    • Coarse-grained molecular modeling of non-ionic surfactant self-assembly
    • Shinoda, W.; DeVane, R.; Klein, M. L. Coarse-grained molecular modeling of non-ionic surfactant self-assembly Soft Matter 2008, 4, 2454-2462
    • (2008) Soft Matter , vol.4 , pp. 2454-2462
    • Shinoda, W.1    Devane, R.2    Klein, M.L.3
  • 17
    • 49449114817 scopus 로고    scopus 로고
    • Large-scale molecular dynamics simulations of self-assembling systems
    • Klein, M. L.; Shinoda, W. Large-scale molecular dynamics simulations of self-assembling systems Science 2008, 321, 798-800
    • (2008) Science , vol.321 , pp. 798-800
    • Klein, M.L.1    Shinoda, W.2
  • 19
    • 84870993846 scopus 로고    scopus 로고
    • A coarse-grained MARTINI model of polyethylene glycol and of polyoxyethylene alkyl ether surfactants
    • Rossi, G.; Fuchs, P. F. J.; Barnoud, J.; Monticelli, L. A coarse-grained MARTINI model of polyethylene glycol and of polyoxyethylene alkyl ether surfactants J. Phys. Chem. B 2012, 116, 14353-14362
    • (2012) J. Phys. Chem. B , vol.116 , pp. 14353-14362
    • Rossi, G.1    Fuchs, P.F.J.2    Barnoud, J.3    Monticelli, L.4
  • 20
    • 0037148414 scopus 로고    scopus 로고
    • The standard Gaussian model for block copolymer melts
    • Matsen, M. W. The standard Gaussian model for block copolymer melts J. Phys.: Condens. Matter 2002, 14, R21
    • (2002) J. Phys.: Condens. Matter , vol.14 , pp. 21
    • Matsen, M.W.1
  • 21
    • 77955715837 scopus 로고    scopus 로고
    • Monte Carlo phase diagram for diblock copolymer melts
    • Beardsley, T.; Matsen, M. Monte Carlo phase diagram for diblock copolymer melts Eur. Phys. J. E 2010, 32, 255-264
    • (2010) Eur. Phys. J. e , vol.32 , pp. 255-264
    • Beardsley, T.1    Matsen, M.2
  • 22
    • 0037045185 scopus 로고    scopus 로고
    • Computer simulation of copolymer phase behavior
    • Schultz, A. J.; Hall, C. K.; Genzer, J. Computer simulation of copolymer phase behavior J. Chem. Phys. 2002, 117, 10329-10338
    • (2002) J. Chem. Phys. , vol.117 , pp. 10329-10338
    • Schultz, A.J.1    Hall, C.K.2    Genzer, J.3
  • 23
    • 46249092554 scopus 로고    scopus 로고
    • GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
    • Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 2008, 4, 435-447
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 435-447
    • Hess, B.1    Kutzner, C.2    Van Der Spoel, D.3    Lindahl, E.4
  • 24
    • 46949106901 scopus 로고    scopus 로고
    • Molecular dynamics simulation of interactions between a sodium dodecyl sulfate micelle and a poly(ethylene oxide) polymer
    • Shang, B. Z.; Wang, Z.; Larson, R. G. Molecular dynamics simulation of interactions between a sodium dodecyl sulfate micelle and a poly(ethylene oxide) polymer J. Phys. Chem. B 2008, 112, 2888-2900
    • (2008) J. Phys. Chem. B , vol.112 , pp. 2888-2900
    • Shang, B.Z.1    Wang, Z.2    Larson, R.G.3
  • 25
    • 0035425883 scopus 로고    scopus 로고
    • An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase
    • Schuler, L. D.; Daura, X.; van Gunsteren, W. F. An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase J. Comput. Chem. 2001, 22, 1205-1218
    • (2001) J. Comput. Chem. , vol.22 , pp. 1205-1218
    • Schuler, L.D.1    Daura, X.2    Van Gunsteren, W.F.3
  • 26
    • 84986500406 scopus 로고
    • Monte Carlo simulations of liquid alkyl ethers with the OPLS potential functions
    • Briggs, J. M.; Matsui, T.; Jorgensen, W. L. Monte Carlo simulations of liquid alkyl ethers with the OPLS potential functions J. Comput. Chem. 1990, 11, 958-971
    • (1990) J. Comput. Chem. , vol.11 , pp. 958-971
    • Briggs, J.M.1    Matsui, T.2    Jorgensen, W.L.3
  • 27
    • 0037569250 scopus 로고    scopus 로고
    • A consistent potential energy parameter set for lipids: Dipalmitoylphosphatidylcholine as a benchmark of the GROMOS96 45A3 force field
    • Chandrasekhar, I.; Kastenholz, M.; Lins, R.; Oostenbrink, C.; Schuler, L.; Tieleman, D.; Gunsteren, W. A consistent potential energy parameter set for lipids: dipalmitoylphosphatidylcholine as a benchmark of the GROMOS96 45A3 force field Eur. Biophys. J. 2003, 32, 67-77
    • (2003) Eur. Biophys. J. , vol.32 , pp. 67-77
    • Chandrasekhar, I.1    Kastenholz, M.2    Lins, R.3    Oostenbrink, C.4    Schuler, L.5    Tieleman, D.6    Gunsteren, W.7
  • 31
    • 0000388705 scopus 로고    scopus 로고
    • LINCS: A linear constraint solver for molecular dynamics simulations
    • Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. G. E. M. LINCS: a linear constraint solver for molecular dynamics simulations J. Comput. Chem. 1997, 18, 1463-1472
    • (1997) J. Comput. Chem. , vol.18 , pp. 1463-1472
    • Hess, B.1    Bekker, H.2    Berendsen, H.J.C.3    Fraaije, J.G.E.M.4
  • 32
    • 84986440341 scopus 로고
    • SETTLE: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
    • Miyamoto, S.; Kollman, P. A. SETTLE: an analytical version of the SHAKE and RATTLE algorithm for rigid water models J. Comput. Chem. 1992, 13, 952-962
    • (1992) J. Comput. Chem. , vol.13 , pp. 952-962
    • Miyamoto, S.1    Kollman, P.A.2
  • 34
    • 84892707636 scopus 로고    scopus 로고
    • http://dx.doi.org/10.6084/m9.figshare.861071, 2013.
    • (2013)
  • 35
    • 2342527174 scopus 로고    scopus 로고
    • Measurements of motionally averaged heteronuclear dipolar couplings in MAS NMR using R-type recoupling
    • Dvinskikh, S. V.; Zimmermann, H.; Maliniak, A.; Sandstrom, D. Measurements of motionally averaged heteronuclear dipolar couplings in MAS NMR using R-type recoupling J. Magn. Reson. 2004, 168, 194-201
    • (2004) J. Magn. Reson. , vol.168 , pp. 194-201
    • Dvinskikh, S.V.1    Zimmermann, H.2    Maliniak, A.3    Sandstrom, D.4
  • 38
    • 0001707012 scopus 로고
    • Hydration and structural properties of a homologous series of nonionic alkyl oligo(ethylene oxide) surfactants
    • Klose, G.; Eisenblaetter, S.; Galle, J.; Islamov, A.; Dietrich, U. Hydration and structural properties of a homologous series of nonionic alkyl oligo(ethylene oxide) surfactants Langmuir 1995, 11, 2889-2892
    • (1995) Langmuir , vol.11 , pp. 2889-2892
    • Klose, G.1    Eisenblaetter, S.2    Galle, J.3    Islamov, A.4    Dietrich, U.5
  • 39
    • 0000163619 scopus 로고
    • Conformational structure of 1,2-dimethoxyethane in water and other dipolar solvents, studied by quantum chemical, reaction field, and statistical mechanical techniques
    • Andersson, M.; Karlström, G. Conformational structure of 1,2-dimethoxyethane in water and other dipolar solvents, studied by quantum chemical, reaction field, and statistical mechanical techniques J. Phys. Chem. 1985, 89, 4957-4962
    • (1985) J. Phys. Chem. , vol.89 , pp. 4957-4962
    • Andersson, M.1    Karlström, G.2
  • 40
    • 33845378357 scopus 로고
    • A new model for upper and lower critical solution temperatures in poly(ethylene oxide) solutions
    • Karlström, G. A new model for upper and lower critical solution temperatures in poly(ethylene oxide) solutions J. Phys. Chem. 1985, 89, 4962-4964
    • (1985) J. Phys. Chem. , vol.89 , pp. 4962-4964
    • Karlström, G.1
  • 41
    • 33845281091 scopus 로고
    • Dynamics and order of nonionic surfactants in neat liquid and micellar solution from multifield carbon-13 NMR relaxation and carbon-13 NMR chemical shifts
    • Ahlnäs, T.; Karlström, G.; Lindman, B. Dynamics and order of nonionic surfactants in neat liquid and micellar solution from multifield carbon-13 NMR relaxation and carbon-13 NMR chemical shifts J. Phys. Chem. 1987, 91, 4030-4036
    • (1987) J. Phys. Chem. , vol.91 , pp. 4030-4036
    • Ahlnäs, T.1    Karlström, G.2    Lindman, B.3
  • 42
    • 59249101011 scopus 로고    scopus 로고
    • Nonionic polymers and surfactants: Temperature anomalies revisited
    • Lindman, B.; Karlström, G. Nonionic polymers and surfactants: temperature anomalies revisited C. R. Chim. 2009, 12, 121-128
    • (2009) C. R. Chim. , vol.12 , pp. 121-128
    • Lindman, B.1    Karlström, G.2
  • 44
    • 84859561660 scopus 로고    scopus 로고
    • Optimization of the OPLS-AA force field for long hydrocarbons
    • Siu, S. W. I.; Pluhackova, K.; Böckmann, R. A. Optimization of the OPLS-AA force field for long hydrocarbons J. Chem. Theory Comput. 2012, 8, 1459-1470
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 1459-1470
    • Siu, S.W.I.1    Pluhackova, K.2    Böckmann, R.A.3
  • 45
    • 33845550024 scopus 로고
    • Water self-diffusion in nonionic surfactant solutions. Hydration and obstruction effects
    • Nilsson, P. G.; Lindman, B. Water self-diffusion in nonionic surfactant solutions. Hydration and obstruction effects J. Phys. Chem. 1983, 87, 4756-4761
    • (1983) J. Phys. Chem. , vol.87 , pp. 4756-4761
    • Nilsson, P.G.1    Lindman, B.2
  • 46
    • 37049086886 scopus 로고
    • The state of water in non-ionic surfactant solutions and lyotropic phases. Oxygen-17 magnetic relaxation study
    • Carlström, G.; Halle, B. The state of water in non-ionic surfactant solutions and lyotropic phases. Oxygen-17 magnetic relaxation study J. Chem. Soc., Faraday Trans. 1 1989, 85, 1049-1063
    • (1989) J. Chem. Soc., Faraday Trans. 1 , vol.85 , pp. 1049-1063
    • Carlström, G.1    Halle, B.2
  • 49
    • 33646446451 scopus 로고    scopus 로고
    • Structure of fully hydrated fluid phase lipid bilayers with monounsaturated chains
    • Kučerka, N.; Tristam-Nagle, S.; Nagle, J. F. Structure of fully hydrated fluid phase lipid bilayers with monounsaturated chains J. Membr. Biol. 2005, 208, 193-202
    • (2005) J. Membr. Biol. , vol.208 , pp. 193-202
    • Kučerka, N.1    Tristam-Nagle, S.2    Nagle, J.F.3
  • 50
    • 2842570102 scopus 로고
    • Solubilization in lyotropic liquid crystals: The concept of partial molecular surface area
    • Boden, N.; Jones, S. A.; Sixl, F. Solubilization in lyotropic liquid crystals: the concept of partial molecular surface area J. Phys. Chem. 1987, 91, 137-145
    • (1987) J. Phys. Chem. , vol.91 , pp. 137-145
    • Boden, N.1    Jones, S.A.2    Sixl, F.3
  • 51
    • 0016646731 scopus 로고
    • Composition, properties and structures of liquid crystalline phases in systems of amphiphilic compounds
    • Ekwall, P. Composition, properties and structures of liquid crystalline phases in systems of amphiphilic compounds Adv. Liq. Cryst. 1975, 1, 1
    • (1975) Adv. Liq. Cryst. , vol.1 , pp. 1
    • Ekwall, P.1
  • 52
    • 2842608916 scopus 로고
    • Interactions électriques dans les phases mésomorphes des systémes amphiphile-eau: roîle de la teneur en eau, de la longueur de la chaiîne paraffinique, de la nature du cation, et de la température
    • Gallot, B.; Skoulios, A. Interactions électriques dans les phases mésomorphes des systémes amphiphile-eau: roîle de la teneur en eau, de la longueur de la chaiîne paraffinique, de la nature du cation, et de la température Kolloid Z. Z. Polym. 1966, 208, 37-43
    • (1966) Kolloid Z. Z. Polym. , vol.208 , pp. 37-43
    • Gallot, B.1    Skoulios, A.2
  • 54
    • 0002657737 scopus 로고
    • The temperature dependence of chain disorder in potassium palmitate-water. A deuterium NMR study
    • Davis, J.; Jeffrey, K. The temperature dependence of chain disorder in potassium palmitate-water. A deuterium NMR study Chem. Phys. Lipids 1977, 20, 87-104
    • (1977) Chem. Phys. Lipids , vol.20 , pp. 87-104
    • Davis, J.1    Jeffrey, K.2
  • 56
    • 0001186317 scopus 로고
    • The temperature dependence of water and counter ion order in soap-water mesophases. A deuterium and sodium NMR study
    • Abdolall, K.; Burnell, E.; Valic, M. The temperature dependence of water and counter ion order in soap-water mesophases. A deuterium and sodium NMR study Chem. Phys. Lipids 1977, 20, 115-129
    • (1977) Chem. Phys. Lipids , vol.20 , pp. 115-129
    • Abdolall, K.1    Burnell, E.2    Valic, M.3
  • 57
    • 33947429257 scopus 로고    scopus 로고
    • Memory effects across surfactant mesophases
    • Capitani, D.; Yethiraj, A.; Burnell, E. E. Memory effects across surfactant mesophases Langmuir 2007, 23, 3036-3048
    • (2007) Langmuir , vol.23 , pp. 3036-3048
    • Capitani, D.1    Yethiraj, A.2    Burnell, E.E.3
  • 58
    • 0024277114 scopus 로고
    • Fluctuations and phase transformations in a lyotropic liquid crystal
    • Rancon, Y.; Charvolin, J. Fluctuations and phase transformations in a lyotropic liquid crystal J. Phys. Chem. 1988, 92, 6339-6344
    • (1988) J. Phys. Chem. , vol.92 , pp. 6339-6344
    • Rancon, Y.1    Charvolin, J.2
  • 60
    • 0035121114 scopus 로고    scopus 로고
    • Structural models of the R3Ì m intermediate mesh phase in nonionic surfactant water mixtures
    • Leaver, M.; Fogden, A.; Holmes, M.; Fairhurst, C. Structural models of the R3Ì... m intermediate mesh phase in nonionic surfactant water mixtures Langmuir 2001, 17, 35-46
    • (2001) Langmuir , vol.17 , pp. 35-46
    • Leaver, M.1    Fogden, A.2    Holmes, M.3    Fairhurst, C.4


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