Lennard-Jones (12,6) Potentials for the Non-Ionic Interaction of Alkali Cations and Halide Anions - A Test of Different Combination Rules

1989 ◽  
Vol 93 (12) ◽  
pp. 1464-1467 ◽  
Author(s):  
Harm Wiese ◽  
Jürgen Brickmann
Keyword(s):  
Ionic Interaction ◽  
Alkali Cations ◽  
Combination Rules ◽  
Lennard Jones ◽  
Halide Anions

Spectra of H2–Ar, H2–Kr, and H2–Xe Van der Waals Complexes in Pressure-Induced Infrared Absorption

1971 ◽  
Vol 49 (2) ◽  
pp. 230-242 ◽  
Author(s):  
A. K. Kudian ◽  
H. L. Welsh
Keyword(s):  
Infrared Absorption ◽  
Path Length ◽  
Vibrational State ◽  
Van Der Waals ◽  
Rotational Quantum Number ◽  
Van Der Waals Complexes ◽  
Intermolecular Potential ◽  
Combination Rules ◽  
Ground Vibrational State ◽  
Lennard Jones

Spectra of H2–Ar, H2–Kr, and H2–Xe Van der Waals complexes, accompanying the Q1(0), Q1(1), S1(0), and S1(1) transitions of the pressure-induced fundamental infrared absorption band of hydrogen, have been studied in gas mixtures at 93–180 °K with a path length of 13 m and total pressures of ~3 atm. The main features of the spectra correspond to rotational transitions in the ground vibrational state of the complex, i.e., resolved T and N lines (Δl = ± 3) and unresolved R and P lines (Δl = ± 1), where l is the rotational quantum number of the complex. The spectra are analyzed with eigenvalues derived from the wave-mechanical solution of the isotropic Lennard–Jones 12–6 potential with constants determined from the combination rules for mixed molecular species. Although there is good overall agreement, it is evident that finer details of the spectra will require the introduction of an anisotropic intermolecular potential for their explanation.

Effects of Alkali Cations and Halide Anions on the DOPC Lipid Membrane†

2009 ◽  
Vol 113 (26) ◽  
pp. 7235-7243 ◽  
Author(s):  
Robert Vácha ◽  
Shirley W. I. Siu ◽  
Michal Petrov ◽  
Rainer A. Böckmann ◽  
Justyna Barucha-Kraszewska ◽  
...  
Keyword(s):  
Lipid Membrane ◽  
Alkali Cations ◽  
Halide Anions

Effects of Alkali Cations and Halide Anions on the Self-Assembly of Phosphatidylcholine in Oils

Langmuir ◽  
2016 ◽  
Vol 32 (46) ◽  
pp. 12166-12174 ◽  
Author(s):  
Shih-Ting Lin ◽  
Chen-Shin Lin ◽  
Ya-Ying Chang ◽  
Andrew E. Whitten ◽  
Anna Sokolova ◽  
...  
Keyword(s):  
Self Assembly ◽  
The Self ◽  
Alkali Cations ◽  
Halide Anions

MUTUAL DIFFUSION IN POLAR–NONPOLAR GASES: KRYPTON – SULPHUR DIOXIDE AND KRYPTON – DIETHYL ETHER

1966 ◽  
Vol 44 (11) ◽  
pp. 2595-2600 ◽  
Author(s):  
B. N. Srivastava ◽  
Anil Saran
Keyword(s):  
Diethyl Ether ◽  
Sulphur Dioxide ◽  
Diffusion Coefficients ◽  
Scintillation Counter ◽  
Interaction Parameters ◽  
Combination Rules ◽  
Lennard Jones ◽  
Mass Correction ◽  
Normal Diffusion ◽  
Interdiffusion Coefficients

The interdiffusion coefficients for the gas mixtures of Kr–SO2 and Kr–(C2H5)2O have been measured in the temperature range 1 to 45 °C by the two-bulb technique of Ney and Armistead using radioactive 85Kr as tracer. A scintillation counter has been used for analyzing the concentration of 85Kr at different times. A mass correction was applied to get the normal diffusion coefficients for both the systems.The experimental D12 values have been employed to get the unlike interaction parameters on the Lennard-Jones (12:6) potential and compared with those obtained by using the combination rules for a polar–nonpolar system and the force constants of the polar gas from viscosity as well as from second virial data. For interpreting second virial data for polar gases the assumption of an off-center dipole is found to yield better interaction parameters.

Numerical study of the low-frequency atomic dynamics in a Lennard-Jones glass

1998 ◽  
Vol 77 (2) ◽  
pp. 473-484 ◽  
Author(s):  
M. Sampoli, P. Benassi, R. Dell'Anna,
Keyword(s):  
Numerical Study ◽  
Low Frequency ◽  
Lennard Jones
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