Molecular dynamics simulation of liquid CH3F, CHF3, CH3Cl, CH3CN, CO2and CS2with new pair potentials

Böhm, Hans‐Joachim; Meißner, Cathérine; Ahlrichs, Reinhart

doi:10.1080/00268978400102581

Cited by 109 publications

(38 citation statements)

References 43 publications

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“…Hence in the following we will only discuss effective integral correlation times. These integral correlation times as well as the self-diffusion coefficients are in good agreement with the molecular dynamics results corroborating the usefulness of the potential functions developed by Bohm et al [13]. Fig.…”

Section: Methodssupporting

confidence: 78%

“…(11). Here the measured self-diffusion coefficient has been used together with a distance of closest approach a = 0.30 nm as taken from the MD simulations [13]. At high temperatures the spin-rotation rate is practically identical with the observed rate.…”

Section: Methodsmentioning

confidence: 99%

“…Hence the coupling of rotational and translational de- grees of freedom decreases with increasing temperature. Recently Bohm et al [13] developed a new interaction potential for methylfluoride molecules in the liquid phase and performed molecular dynamics calculations to deduce various structural and dynamic properties of the liquid. Their self-diffusion coefficients are in good agreement with the results obtained in this study (see Table 5).…”

Section: Methodsmentioning

confidence: 99%

“…The relative diffusion coefficient has been replaced by twice the measured self-diffusion coefficient. The distance of closest approach a has been taken from radial pair distribution functions as obtained by molecular dynamics simulations of Bohm et al [13]. Otherwise a uniform distribution of the molecules has been assumed.…”

Section: Methodsmentioning

confidence: 99%

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High Pressure NMR Study of the Molecular Dynamics of Liquid Methylfluoride and Deutero‐Methylfluoride

Lang

Prielmeier

Radkowitsch

et al. 1987

Ber Bunsenges Phys Chem

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Section: Methodssupporting

confidence: 78%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations

High Pressure NMR Study of the Molecular Dynamics of Liquid Methylfluoride and Deutero‐Methylfluoride

Lang

Prielmeier

Radkowitsch

et al. 1987

Ber Bunsenges Phys Chem

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“…Due to their low boiling points the experimental study of the liquid state of fluorinated compounds is rather complicated and can only be performed under elevated pressures. Recent developments in the computer simulation of the liquid state of the methane derivatives [1] have made it desirable to obtain dynamic experimental data for some of the compounds over a wide range of temperatures and densities, in order to have a reliable control for the MD simulations. In the following we therefore present spin-lattice relaxation times of the protons, deuterons, and fluorine atoms of CH3F and CF3H as well as self-diffusion data for the two compounds and for CH3C1, CH2CI 2 and CHCI 3 .…”

Section: Introductionmentioning

confidence: 99%

Density dependence of the molecular dynamics of fluid CH3F and CF3H studied by NMR

et al. 1986

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The dynamic behaviour of compressed CH3F and CF3H has been studied between 150 and 400 K and to pressures of 200 MPa by measuring the spin-lattice relaxation times (T1) of the proton and fluor nuclei. Also the deuteron T 1 of CD3F and CF3D were obtained in the whole p, T range. Both substances reveal a significant non-Arrhenian behaviour when the whole temperature range is studied.In addition the self-diffusion coefficients of these compounds and of their analogues CH3CI , CH2CI 2 and CHCI 3 have been investigated. The data obtained can be described best by the rough hard sphere model. It is found, that the rough hard sphere diameter (dRHs) of all compounds is almost independent of temperature (CF3H dRH s = 0.39 nm, CH3F dRH s = 0.35 rim, CH3CI: 0.40nm, CH2C12:0.44 nm, CHCI3; 0.48 nm).

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Use of test particle calculations for the derivation of van der Waals parameters used in force fields

Hill

1997

J. Comput. Chem.

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Test particle calculations are employed to derive van der Waals parameters for methane. It is shown that it is possible to derive these parameters completely based on ab initio calculations. The newly derived parameters are tested in molecular dynamics calculations of liquid methane and the results are compared with the results of existing force fields. It is shown that the newly derived parameters perform better in the prediction of the density, the heat of vaporization, and the self‐diffusion coefficient of methane. Scaling of the parameters to account for systematic errors in the employed ab initio method does not generally improve the parameters with respect to the properties calculated. © 1997 by John Wiley & Sons, Inc.

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Molecular dynamics simulation of liquid CH₃F, CHF₃, CH₃Cl, CH₃CN, CO₂and CS₂with new pair potentials

Cited by 109 publications

References 43 publications

High Pressure NMR Study of the Molecular Dynamics of Liquid Methylfluoride and Deutero‐Methylfluoride

High Pressure NMR Study of the Molecular Dynamics of Liquid Methylfluoride and Deutero‐Methylfluoride

Density dependence of the molecular dynamics of fluid CH3F and CF3H studied by NMR

Use of test particle calculations for the derivation of van der Waals parameters used in force fields

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