1. |
Molecular dynamics simulation of hindered diffusion in microcapillaries |
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Molecular Physics,
Volume 58,
Issue 3,
1986,
Page 445-473
S.-H. Suh,
J.M.D. MacElroy,
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摘要:
A general model for diffusion in membranes is employed to illustrate that the individual contributions of diffusion relative to the membrane and self-diffusion in the pore fluid are simply related to the autocorrelation function for the instantaneous centre of mass velocity of the pore fluid and the usual autocorrelation function for the particle velocities. These results are used to analyse molecular dynamics simulation data for hindered diffusion of rigid sphere fluids in cylindrical pores over a wide range of pore fluid densities and pore sizes. Two reflection conditions, specular and diffuse scattering from the pore wall, are also investigated. The results obtained for diffuse scattering are in qualitative agreement with experimental data reported in the literature. These results also suggest that dense fluids and liquids may undergo a small, nonzero degree of slip during flow past a rigid boundary.
ISSN:0026-8976
DOI:10.1080/00268978600101291
出版商:Taylor & Francis Group
年代:1986
数据来源: Taylor
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2. |
Fluoroform |
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Molecular Physics,
Volume 58,
Issue 3,
1986,
Page 475-484
J.P. Champion,
G. Graner,
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摘要:
A new analysis of the Fourier-transform spectrum of CF3H in the region of thev2,v5andv3+v6bands has been undertaken. The hamiltonian used here contained all symmetry allowed interaction terms up to third order in the Amat-Nielsen classification. This improved model allowed to extend assignments up toJ= 55. More than 4500 transitions, corresponding to 3499 different energy levels, have been fitted with a standard deviation of 0·0007 cm-1.
ISSN:0026-8976
DOI:10.1080/00268978600101301
出版商:Taylor & Francis Group
年代:1986
数据来源: Taylor
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3. |
A new definition of the information content of N.M.R. spectra suitable for use in maximum entropy signal processing |
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Molecular Physics,
Volume 58,
Issue 3,
1986,
Page 485-495
KevinM. Wright,
PeterS. Belton,
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摘要:
A new definition of spectral entropy appropriate for coherence spectroscopies such as pulsed nuclear magnetic resonance spectroscopy is developed, based on an information theoretic analogue of the Von Neumann equation for entropy in quantum mechanics. It is shown that the resulting definition meets some important but previously unrecognized requirements for spectral entropy in coherence spectroscopies, and that it is possible to employ it, in a practical way, in maximum entropy signal processing. The definition is an extension of, but consistent with, the conventional one used in incoherent optical image processing.
ISSN:0026-8976
DOI:10.1080/00268978600101311
出版商:Taylor & Francis Group
年代:1986
数据来源: Taylor
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4. |
A continuum mechanics theory of depolarized and polarized Rayleigh-Brillouin light scattering spectra of supercooled liquids |
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Molecular Physics,
Volume 58,
Issue 3,
1986,
Page 497-508
C.H. Wang,
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摘要:
On the basis of a constitutive equation appropriate for linear viscoelastic liquids, a continuum mechanics theory has been developed to consistently describe the polarized and depolarized light scattering spectra of viscoelastic liquids consisting of anisotropic molecules. The theory introduces the effect of the translation-rotational coupling in the hydrodynamic equations. It is shown that such a coupling results in reducing of the dynamic shear viscosity, the reduction of the dynamic shear viscosity thus makes the bulk viscosity dominant in determining the isotropic light scattering spectrum. The results are useful for interpreting the dynamic light scattering spectra of viscous and supercooled liquids.
ISSN:0026-8976
DOI:10.1080/00268978600101321
出版商:Taylor & Francis Group
年代:1986
数据来源: Taylor
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5. |
Excitation energy transfer between inequivalent chromium(III) dimers in [(NH3)5CrOHCr(NH3)5]Cl5·H2O |
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Molecular Physics,
Volume 58,
Issue 3,
1986,
Page 509-534
Hans Riesen,
HansU. Güdel,
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摘要:
Single crystals of the title compound were studied by optical absorption and luminescence spectroscopy in the region of4A2→2E excitations. Zeeman, MCD and MCPL spectra were also recorded. Site-selective and time-resolved luminescence and excitation spectra provided information about the transfer of excitation energy. Exchange splitting patterns in the ground and excited state were obtained separately for the two inequivalent sets of dimers A and B in the crystal, and the corresponding exchange parameters were determined. The molecular orientations of the dimer units were derived from the spectroscopic data. The N-H stretching frequencies were found to play the major role as accepting modes in a multiphonon relaxation process. Numerical values were obtained for the rates of energy transfer between the sets A and B in the temperature range 1·5–100 K. They could be quantitatively accounted for by a one-phonon assisted electric dipole-dipole mechanism involving the5A1↔5B1dimer transitions.
ISSN:0026-8976
DOI:10.1080/00268978600101331
出版商:Taylor & Francis Group
年代:1986
数据来源: Taylor
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6. |
Intensités des raies d'absorption dans la bandev2+v3de16O12C32S |
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Molecular Physics,
Volume 58,
Issue 3,
1986,
Page 535-540
M. Dang-Nhu,
G. Guelachvili,
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摘要:
Nous avons mesuré des forces de raie individuelle dans les branchesP, QetRde la bandev2+v3de16O12C32S à l'aide d'un interféromètre à transformée de Fourier à haute résolution. Ces données nous ont permis de déterminer deux paramètres d'intensité significatifs à savoir la force de bandeSv/0(295 K) = 0,1474 ± 0,0090 cm-2atm-1et le coefficient α = 0,00463 ± 0,00037 du facteur correctif de Herman et WallisF= (1 + αm+ …)2.
ISSN:0026-8976
DOI:10.1080/00268978600101341
出版商:Taylor & Francis Group
年代:1986
数据来源: Taylor
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7. |
Temperature dependence of mean molecular polarizability of gas molecules |
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Molecular Physics,
Volume 58,
Issue 3,
1986,
Page 541-550
Uwe Hohm,
Klaus Kerl,
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摘要:
The temperature dependence of the mean molecular polarizability of the gases He, Ar, H2, N2, O2and C(CH3)4has been investigated experimentally with precise interferometric measurements in the temperature range 208 K ⩽T⩽ 365 K. In all cases an increase of the polarizability with increasing temperature was observed. By use of the noble gases He and Ar as internal standards it is possible to derive a relation between our results and the simple theory of Bell [1].
ISSN:0026-8976
DOI:10.1080/00268978600101351
出版商:Taylor & Francis Group
年代:1986
数据来源: Taylor
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8. |
Molecular dynamics and phase transitions in solid 2-methyl-2-propanethiol studied by1H N.M.R. relaxation |
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Molecular Physics,
Volume 58,
Issue 3,
1986,
Page 551-560
E. Szcześniak,
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摘要:
Spin-lattice relaxation timesT1andT1ρfor protons in solid 2-methyl-2-propanethiol are presented. The relaxation measurements corroborate the existence of three solid-solid transitions and give some insight into their nature. The motions occurring in the respective phase modifications are discussed and their activation parameters derived.
ISSN:0026-8976
DOI:10.1080/00268978600101361
出版商:Taylor & Francis Group
年代:1986
数据来源: Taylor
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9. |
The dynamical properties of triplet excitations in the 1 : 1 CT crystal anthracene/TCNB at 1·2–4·2 K |
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Molecular Physics,
Volume 58,
Issue 3,
1986,
Page 561-572
F.C. Bos,
J. Schmidt,
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摘要:
We have studied the dynamical properties of triplet excitations in neat A/TCNB upon laser flash excitation in theT0←S0triplet exciton band using E.S.E. techniques. The observed signals correspond with various traps amongst which a rapid communication exists at temperatures as low as 1·2 K. Our observations exclude the possibility that the observed E.S.E. signals correspond with pairs of exciton states nor that they can be interpreted as superposition states of non-equivalent molecules.
ISSN:0026-8976
DOI:10.1080/00268978600101371
出版商:Taylor & Francis Group
年代:1986
数据来源: Taylor
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10. |
Far infrared study of the benzene-iodine complex |
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Molecular Physics,
Volume 58,
Issue 3,
1986,
Page 573-592
J. Lascombe,
M. Besnard,
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摘要:
A theory of the lineshape of the infrared spectra of weak charge transfer complexes which emphasizes only the electrostatic interactions—namely quadrupole-induced dipole interactions—between the acceptor and donor molecules is presented and applied to the iodine-benzene complex in dilute solutions.
ISSN:0026-8976
DOI:10.1080/00268978600101381
出版商:Taylor & Francis Group
年代:1986
数据来源: Taylor
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