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Volumn 57, Issue 3, 1998, Pages 3153-3163

X-ray diffraction and molecular-dynamics studies: Structural analysis of phases in diglyceride monolayers

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0009263251     PISSN: 1063651X     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevE.57.3153     Document Type: Article
Times cited : (10)

References (111)
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    • Lennard-Jones type and dipolar energies were truncated at 2.5σ and [formula presented] respectively, where [formula presented] is the simulation cell dimension in the [formula presented] direction. At [formula presented]/molecule: [formula presented], [formula presented]σ. σ=3.527 Å is the Lennard-Jones parameter for methyl groups
    • Lennard-Jones type and dipolar energies were truncated at 2.5σ and Ly/2, respectively, where Ly is the simulation cell dimension in the y direction. At 36.2 Å2/molecule: Lx=15.336σ, Ly=9.108σ. σ=3.527 Å is the Lennard-Jones parameter for methyl groups.
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    • At each state point, the pressure tensor components were monitored. The diagonal elements remained equal and the off-diagonal components were on average equal to zero, indicating that during the expansion no shear or anisotropy was imposed on the film
    • At each state point, the pressure tensor components were monitored. The diagonal elements remained equal and the off-diagonal components were on average equal to zero, indicating that during the expansion no shear or anisotropy was imposed on the film.
  • 94
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    • Also, for [formula presented], [formula presented] is sensitive to distortion of the simulation cell while maintaining the replication translations, [formula presented], [formula presented]
    • Also, for qxy∉(qxyP), I(qxy;qz) is sensitive to distortion of the simulation cell while maintaining the replication translations, Lx and Ly.
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    • Intensity along the Bragg rods [96] (i.e. intensity as a function of [formula presented]) was calculated at discrete points separated by [formula presented] where [formula presented] is the component of the scattering vector perpendicular to the water interface. Projected diffraction intensities are integrated over the range [formula presented]
    • Intensity along the Bragg rods [96] (i.e. intensity as a function of qz) was calculated at discrete points separated by Δqz=0.01 Å-1, where qz is the component of the scattering vector perpendicular to the water interface. Projected diffraction intensities are integrated over the range -1
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    • Numerical values correspond to Fig. 33 (left)
    • Numerical values correspond to Fig. 33 (left).
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    • In the x-ray diffraction measurements only [formula presented] [but not [formula presented]] could be resolved and negative [formula presented] values were inaccessible due to shadowing by the water surface
    • In the x-ray diffraction measurements only (qxy, qz)=((qx2+qy2), qz) [but not (qx, qy, qz)] could be resolved and negative qz values were inaccessible due to shadowing by the water surface.
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    • We may further describe the head group ordering as follows: The crystalline order of the chains may alternatively be described in terms of a centered-rectangular lattice, [formula presented], [formula presented] with only even-even and odd-odd reflections of the corresponding reciprocal lattice present. A further cell doubling yields the [formula presented] unit cell, which may be described as a [formula presented] superstructure in Wood’s notation 100, 101
    • We may further describe the head group ordering as follows: The crystalline order of the chains may alternatively be described in terms of a centered-rectangular lattice, ar=a→+b→, br=-a→+b→, with only even-even and odd-odd reflections of the corresponding reciprocal lattice present. A further cell doubling yields the (aH, bH) unit cell, which may be described as a 2×3 superstructure in Wood’s notation 100101.
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    • Since oxygen and methylene have the same number of electrons (8), the unweighted intensities given by Eq. (1) will be proportional to the experimentally determined x-ray diffraction intensities, given by [formula presented] Here [formula presented] is the atomic form factor and is, for a given [formula presented] approximately proportional to the number of electrons
    • Since oxygen and methylene have the same number of electrons (8), the unweighted intensities given by Eq. (1) will be proportional to the experimentally determined x-ray diffraction intensities, given by Iexp∝|∑j=1fj exp(iq→⋅rj)|2. Here fj(sin θ/λ)=fj(q/4π) is the atomic form factor and is, for a given q, approximately proportional to the number of electrons.
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    • The measured x-ray intensities are influenced by Lorentz, polarization, and effective area (LPA) factors 4, 105, which depend on [formula presented] The calculated intensities used in Fig. 88 have been correspondingly corrected before comparison. Also, for this broad range of [formula presented] the x-ray form factor squared for carbon was included in the calculation
    • The measured x-ray intensities are influenced by Lorentz, polarization, and effective area (LPA) factors 4105, which depend on qxy. The calculated intensities used in Fig. 88 have been correspondingly corrected before comparison. Also, for this broad range of qxy, the x-ray form factor squared for carbon was included in the calculation.
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    • B. E. Warren, X-ray Diffraction (Addison-Wesley, London, 1969), Chaps. 3 and 4
    • B. E. Warren, X-ray Diffraction (Addison-Wesley, London, 1969), Chaps. 3 and 4.
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    • The FWHM thus determined could be overestimated if the measured first order peak consists of several partly overlapping narrower peaks, but this can only result in an underestimate of the peak heights when drawing the calculated peaks
    • The FWHM thus determined could be overestimated if the measured first order peak consists of several partly overlapping narrower peaks, but this can only result in an underestimate of the peak heights when drawing the calculated peaks.
  • 110
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    • The force determining the packing and dynamics of the monolayer is proportional to ε, whereas much stronger dependency is observed for σ (force [formula presented]). Due to the strong dependence of the forces on the excluded volume parameters [formula presented] small deviations may have relatively large effects on the packing
    • The force determining the packing and dynamics of the monolayer is proportional to ε, whereas much stronger dependency is observed for σ (force ∝σ12). Due to the strong dependence of the forces on the excluded volume parameters (force∝σ12) small deviations may have relatively large effects on the packing.
  • 111
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    • S. Toxvaerd (unpublished)
    • S. Toxvaerd (unpublished).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.