Abstract
We have studied equilibrium morphologies of dimyristoylphosphatidylcholine lipid solution and cholesterol solution confined to nanotubes using dissipative particle dynamics (DPD) simulations. Phase diagrams regarding monomer concentration c versus radius of nanotube r for both solutions are attained. Three types of the inner surface of nanotubes, namely hydrophobic, hydrophilic, and hydroneutral are considered in the DPD simulations. A number of phases and molecular assemblies for the confined solutions are revealed, among others, such as the spiral wetting and bilayer helix. Several phases and assemblies have not been reported in the literature, and some are non-existence in bulk solutions. The ability to control the morphologies and self-assemblies within nanoscale confinement can be exploited for patterning interior surface of nanochannels for application in nanofluidics and nanomedical devices.
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References
Angelikopoulos P, Bock H (2008) Directed self-assembly of surfactants in carbon nanotube materials. J Phys Chem B 112(44):13793–13801
Arai N, Yasuoka K, Masubuchi Y (2007) Spontaneous self-assembly process for threadlike micelles. J Chem Phys 126(24):244905
Arai N, Yasuoka K, Zeng XC (2008) Self-assembly of surfactants and polymorphic transition in nanotubes. J Am Chem Soc 130(25):7916–7920
Arai N, Yasuoka K, Koishi T, Ebisuzaki T (2010) Asymmetric Brownian motor driven by bubble formation in a hydrophobic channel. ACS Nano 4(10):5905–5913
Arai N, Yasuoka K, Zeng XC (2012) Nanochannel with uniform and Janus surfaces: shear thinning and thickening in surfactant solution. Langmuir 28(5):2866–2872
Bai J, Wang J, Zeng XC (2006) Multiwalled ice helixes and ice nanotubes. Proc Natl Acad Sci USA 103(52):19664–19667
Can H, Kacar G, Atilgan C (2009) Surfactant formation efficiency of fluorocarbon- hydrocarbon oligomers in supercritical CO(2). J Chem Phys 131(12):124701
Chen Q, Li DY, Oiwa K (2007) The coordination of protein motors and the kinetic behavior of microtubule—a computational study. Biophys Chem 129(1):60–69
Cho HS, Dominick JL, Spence MM (2010) Lipid domains in bicelles containing unsaturated lipids and cholesterol. J Phys Chem B 114(28):9238–9245
Espanõl P, Warren PB (1995) Statical-mechanics of dissipative particle dynamics. Europhys Lett 30(4):191–196
Gelbart WM, Ben-Shaul A, Roux D (1994) Micelles, membranes, microemulsions, and monolayers. Springer, New York
Grafmueller A, Shillcock JC, Lipowsky R (2009) The fusion of membranes and vesicles: pathway and energy barriers from dissipative particle dynamics. Biophys J 96(7):2658–2675
Groot RD, Warren PB (1997) Dissipative particle dynamics: bridging the gap between atomistic and mesoscopic simulation. J Chem Phys 107(11):4423–4435
Han S, Choi MY, Cumar P, Stanley HE (2011) Phase transitions in confined water nanofilms. Nat Phys 6(9):685–689
Hoogerbrugge PJ, Koelman JMVA (1992) Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics. Europhys Lett 19(3):155–160
Illya A, Lipowsky R, Shillcock JC (2006) Two-component membrane material properties and domain formation from dissipative particle dynamics. J Chem Phys 125(11):114710
Israelachvili JN (1992) Intermolecular and surface forces. Academic Press, London
Khelashvili G, Pabst G, Harries D (2010a) Cholesterol orientation and tilt modulus in DMPC bilayers. J Phys Chem B 114(22):7524–7534
Khelashvili G, Mondal S, Andersen OS, Weinstein H (2010b) Cholesterol modulates the membrane effects and spatial organization of membrane-penetrating ligands for G-protein coupled receptors. J Phys Chem B 114(37):12046–12057
Koga K, Gao G, Tanaka H, Zeng XC (2001) Formation of ordered ice nanotubes inside carbon nanotubes. Nature 412(6849):802–805
Koubi L, Salz L, Tarek M, Scharf D, Klein ML (2003) Influence of anesthetic and non- immobilizer molecules on the physical properties of a polyunsaturated lipid bilayer. J Phys Chem B 107(51):14500–14508
Li XJ, Pivkin IV, Liang HJ, Karniadakis GE (2009) Shape transformations of membrane vesicles from amphiphilic triblock copolymers: a dissipative particle dynamics simulation study. Macromolecules 42(8):3195–3200
Lin S, Shih CJ, Strano MS, Blankschtein D (2011) Molecular insights into the surface morphology, layering structure, and aggregation kinetics of surfactant-stabilized graphene dispersions. J Am Chem Soc 133(32):12810–12823
Lum K, Chandler D, Weeks JD (1999) Hydrophobicity at small and large length scales. J Phys Chem B 103(22):4570–4577
Maddox MW, Gubbins KE (1997) A molecular simulation study of freezing/melting phenomena for Lennard-Jones methane in cylindrical nanoscale pores. J Chem Phys 107(22):9659–9667
Maniwa Y, Kataura H, Abe M, Udaka A, Suzuki S, Achiba Y, Kira H, Matsuda K, Kadowaki H, Okabe Y (2005) Ordered water inside carbon nanotubes: formation of pentagonal to octagonal ice-nanotubes. Chem Phys Lett 401(4–6):534–538
Mathivet L, Cribier S, Devaux PF (1996) Shape change and physical properties of giant phospholipid vesicles prepared in the presence of an AC electric field. Biophys J 70(3):1112–1121
Meyer F, Smit B (2009) Effect of cholesterol on the structure of a phospholipid bilayer. Proc Natl Acad Sci USA 106(10):3654–3658
Meyer EE, Rosenberg KJ, Israelachvili J (2006) Recent progress in understanding hydrophobic interactions. Proc Natl Acad Sci USA 103(43):15739–15746
Meyer F, Benjamini A, Rodgers JM, Misteli Y, Smit B (2010) Molecular simulation of DMPC-cholesterol phase diagram. J Phys Chem B 114(32):10451–10461
Nakamura H, Tamura Y (2005) Phase diagram for self-assembly of amphiphilic molecule C12E6 by dissipative particle dynamics simulation. Comput Phys Commun 169(1–3):139–143
Nyström JH, Lönnfors M, Nyholm TKM (2010) Transmembrane peptides influence the affinity of sterols for phospholipid bilayers. Biophys J 99(2):526–533
Özen AS, Sen U, Atilgan C (2006) Complete mapping of the morphologies of some linear and graft fluorinated co-oligomers in an aprotic solvent by dissipative particle dynamics. J Chem Phys 124(6):064905
Powell MR, Cleary L, Davenport M, Shea KJ, Siwy ZS (2011) Electric-field-induced wetting and dewetting in single hydrophobic nanopores. Nat Nanotechnol 6(12):798–802
Rijcken CJ, Snel CJ, Schiffelers RM, van Nostrum CF, Hennink WE (2007) Hydrolysable core-crosslinked thermosensitive polymeric micelles: synthesis, characterisation and in vivo studies. Biomaterials 28(36):5581–5593
Ryjkina E, Kuhn H, Rehage H, Muller F, Peggau J (2002) Molecular dynamic computer simulations of phase behavior of non-ionic surfactants. Angew Chem Int Ed 41(6):983–986
Rzayev J, Hillmyer MA (2005) Nanochannel array plastics with tailored surface chemistry. J Am Chem Soc 127(38):13373–13379
Shapiro RA, Brindley AJ, Martin RW (2010) Thermal stabilization of DMPC/DHPC bicelles by addition of cholesterol sulfate. J Am Chem Soc 132(33):11406–11407
Shikata T, Hirata H, Kotaka T (1987) Micelle formation of detergent molecules in aqueous media. Viscoelastic properties of aqueous cetyltrimethylammonium bromide-salicylic acid solutions. Langmuir 3(6):1081–1086
Shikata T, Hirata H, Kotaka T (1989) Micelle formation of detergent molecules in aqueous media. 3. Viscoelastic properties of aqueous cetyltrimethylammonium bromide-salicylic acid solutions. Langmuir 5(2):398–405
Shillcock JC, Lipowsky R (2002) Equilibrium structure and lateral stress distribution of amphiphilic bilayers from dissipative particle dynamics simulations. J Chem Phys 117(10):5048–5061
Shillcock JC, Lipowsky R (2005) Tension-induced fusion of bilayer membranes and vesicles. Nat Mater 4(3):225–228
Strekalova EG, Mazza MG, Stanley HE, Franzese G (2011) Large decrease of fluctuations for supercooled water in hydrophobic nanoconfinement. Phys Rev Lett 106(14):145701
Yamamoto S, Hyodo S (2005) Mesoscopic simulation of the crossing dynamics at an entanglement point of surfactant threadlike micelles. J Chem Phys 122(20):204907
Yang H, Coombs N, Ozin GA (1997) Morphogenesis of shapes and surface patterns in mesoporous silica. Nature 386(6626):692–695
Yoon DK, Deb R, Chen D, Korblova E, Shao R, Ishikawa K, Rao NVS, Walba DM, Smalyukh II, Clark NA (2010) Organization of the polarization splay modulated smectic liquid crystal phase by topographic confinement. Proc Natl Acad Sci USA 107(50):21311–21315
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N.A. and K.Y. were supported by the Core Research for Evolution Science and Technology (CREST) of the Japan Science and Technology Corporation (JST). XCZ was supported by grants from the NSF (CBET-1036171 and CBET-1066947) and ARL (W911NF1020099).
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Arai, N., Yasuoka, K. & Zeng, X.C. Phase diagrams of confined solutions of dimyristoylphosphatidylcholine (DMPC) lipid and cholesterol in nanotubes. Microfluid Nanofluid 14, 995–1010 (2013). https://doi.org/10.1007/s10404-012-1107-3
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DOI: https://doi.org/10.1007/s10404-012-1107-3