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  • 1
    ISSN: 1520-5827
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 0392-6737
    Keywords: Surface energy (surface tension, interface tension, angle of contact, etc.) ; Phase transitions and critical phenomena ; Constant-composition solid-solid phase transformations: polymorphic ; massive, and order-disorder ; Conference proceedings
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Summary 1,2-sn-diglyceride monolayers exhibit unique and complex phase transitions as a function of surface pressure. The dynamical response of the layer on expanding the film has been investigated by computer simulations, (π-A) isotherms and grazing-incidence X-ray diffraction. Good agreement is found between the simulations and experiments. The Langmuir film undergoes two phase transitions occurring at 38.3 and 39.8 Å2/molecule. The transition at low surface density is associated with a tilt of ≈14° in the direction close to nearest neighbour. The first transition is unique for the diglyceride molecules and has not been observed for other amphiphilic molecules. It is driven by a competition of hydrophobic/hydrophilic and intra/intermolecular forces and can be pictured as a «seesaw» mechanism. Due to the close packing of the chains at high surface pressure, thesn-1 ester group aligns with the alkyl chain, and only thesn-2 ester group is favoured to lay at the aqueous interface. Hydrophilic forces attract thesn-1 ester group, but its motion towards the aqueous subphase is hindered by intra- and intermolecular chain interactions. On expansion, the intermolecular interaction decreases, and at the first transition, the intramolecular interaction between the two chains is strong enough to cause a «swelling» of the molecules. The diffraction pattern determined in the different mesophases reveals that the layer maintains its hexagonal structure up to the second phase. Concomitant with the tilt, the structure relaxed from a hexagonal to a distorted hexagonal lattice.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 7342-7349 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A Lennard-Jones (6-12)liquid containing a single, immobile hard sphere cavity is studied by molecular dynamics simulation. The cavity radii range from infinity (hard wall) to 0.5σ. Number densities, Irving–Kirkwood normal pressure, force, and self-energy are reported. The particle number density extrapolated up to the cavity wall, as well as statistics of empty space around the cavity are used to extract the chemical potential of the cavity and other quantities as functions of cavity radius at constant temperature and far-away pressure (density) of the solvent. Extrapolation from macroscopic down to molecular cavity sizes greater than σ is discussed.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 1928-1934 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Equilibrium binary liquid mixture below its upper critical consolute temperature, confined between opposing walls, is investigated by molecular dynamics simulations. The wall potentials are chosen strong enough to ensure that both walls are wet and therefore the interface is delocalized. The interfacial widths (W) are determined from density profiles and from order parameter profiles for a series of wall to wall distances (D). Early saturation of the width with increasing D is found already for D∼20σ and data at the other end are consistent with the theoretical prediction of linear dependence of W2 on D. Also, the error function complement is found slightly superior to the hyperbolic tangent, on the basis of a new test of consistency proposed. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 2860-2866 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Static density and concentration correlations in momentum space are determined quantitatively in molecular dynamics computer experiments on the interface between two liquid phases of a binary mixture. The interaction between spherical particles of equal sizes is modeled by 6–12 Lennard-Jones potentials. The resulting four density-density correlations are inverted to four direct correlation functions. Transformation to density-concentration variables inspired by the Bhatia–Thornton transformation and the hitherto unknown characteristic shapes of their projections, including the generalization of the Yvon–Zwanzig–Triezenberg projection, are discussed in detail; it is demonstrated that the q4 coefficient again is negative. This precludes its interpretation as a rigidity coefficient. The interfacial contributions decay rather quickly with the momentum q, becoming totally submerged by short-range bulk and bulklike fluctuations at q-values of the order of 1/5 of the q-value of the nearest-neighbor (first) peak in the scattering factor. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 8913-8920 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ten independent quenches of a gas of 40 000 Lennard-Jones particles are followed until the systems exhibit droplet growth. The cluster distributions and the kinetics are determined for the quenched quasi-equilibrium state, at the onset of nucleation and at droplet growth. All the distributions are isomorphic with the particle distribution in the equilibrium gas state and asymptotically given by simple exponentials. The kinetics show detailed balance of particles and clusters which join and which leave the successful critical nuclei. The systems exhibit chaoticlike behavior with respect to the onset of nucleation, so that only marginal changes in a system will change the onset of nucleation. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Amsterdam : Elsevier
    Physics Letters A 114 (1986), S. 159-160 
    ISSN: 0375-9601
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Amsterdam : Elsevier
    Computer Physics Communications 71 (1992), S. 71-76 
    ISSN: 0010-4655
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Computer Science , Physics
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Amsterdam : Elsevier
    Computer Physics Communications 56 (1989), S. 129-134 
    ISSN: 0010-4655
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Computer Science , Physics
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    Amsterdam : Elsevier
    Progress in Surface Science 3 (1972), S. 189-220 
    ISSN: 0079-6816
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
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