The second virial coefficient of quadrupolar two center Lennard-Jones models

Menduiña, C.; McBride, Carl; Vega, Carlos

doi:10.1039/b009509p

Cited by 27 publications

(27 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…For the lower order virial coefficients, however, we employ the numerical results obtained previously in ref. 26 for B 2 and in this work for B 3 .…”

Section: Resultsmentioning

confidence: 99%

“…26 In Fig. 7 we show the ratio of T b /T ca and T b /T cr as a function of quadrupole moment for fixed elongation, L ¼ 0.4, together with the ratio T ca /T cr for comparison.…”

Section: Resultsmentioning

confidence: 99%

“…As to B 2 , we have employed a fit performed in previous work and available as ESI. 26 Finally, the fourth virial coefficients of hard diatomics required in EOSB4hb were taken from ref. 10 In Fig.…”

Section: Resultsmentioning

confidence: 99%

“…We have made calculations for different bond lengths and multipole moments, for both pure fluids and their mixtures. 26,27 The second virial coefficients of multi center models describing fullerenes have also been studied recently. 28 In this work, we extend our previous calculations.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Third virial coefficients and critical properties of quadrupolar two center Lennard-Jones models

MacDowell

Menduiña

Vega

et al. 2003

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

We report numerical results for the third virial coefficient of two center Lennard-Jones quadrupolar molecules. Calculations are performed for 35 models with different elongations and quadrupoles over a temperature range from half to twice the critical temperature. It is found that increasing the elongation at fixed quadrupole has the effect of increasing B 3 . On the other hand, at fixed elongation B 3 first decreases with increasing quadrupole at low temperatures, then increases with increasing quadrupole at higher temperatures. We estimate the temperature at which the third virial coefficient vanishes. Although both this temperature and the critical temperature increase with the quadrupole moment, their ratio remains almost constant. We predict the critical properties using two different truncated virial series. The first one employs the exact second and third virial coefficients. The second one approximates the fourth order contribution by using estimates obtained for hard diatomics. It is found that both methods yield fairly good predictions, with a somewhat better performance of the approximate fourth order expansion. The two methods are complementary, however, because they consistently bracket the exact value as determined from computer simulations.

show abstract

“…For the lower order virial coefficients, however, we employ the numerical results obtained previously in ref. 26 for B 2 and in this work for B 3 .…”

Section: Resultsmentioning

confidence: 99%

“…26 In Fig. 7 we show the ratio of T b /T ca and T b /T cr as a function of quadrupole moment for fixed elongation, L ¼ 0.4, together with the ratio T ca /T cr for comparison.…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Third virial coefficients and critical properties of quadrupolar two center Lennard-Jones models

MacDowell

Menduiña

Vega

et al. 2003

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…23,22 In a second approximation ͑VSB4͒, we attempt to improve on the previous equation by considering a virial series truncated to fourth order, using the results of this work for B 4 ,…”

Section: Resultsmentioning

confidence: 99%

Critical properties of molecular fluids from the virial series

MacDowell

Menduiña

Vega

et al. 2003

The Journal of Chemical Physics

View full text Add to dashboard Cite

We present results for the fourth virial coefficient of quadrupolar Lennard-Jones diatomics for several quadrupole moments and elongations. The coefficients are employed to predict the critical properties from two different truncated virial series. The first one employs the exact second and third virial coefficients, calculated in our previous work. The second includes also the exact fourth virial coefficient as obtained in this work. It is found that the first method yields already fairly good predictions. The second method significantly improves on the first one, however, yielding good results for both the critical temperature and pressure. Particularly, when compared with predictions from perturbation theories available in the literature, the virial series to fourth order compares favorably for the critical temperature. The results suggest that the failure of perturbation theories to predict the critical temperature and pressure is not only related to the neglect of density fluctuations, but also to poor prediction of the virial coefficients.

show abstract

Simulation Techniques for Calculating Free Energies

Müller

Pablo

Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology Volume 1

View full text Add to dashboard Cite

The second virial coefficient of quadrupolar two center Lennard-Jones models

Cited by 27 publications

References 29 publications

Third virial coefficients and critical properties of quadrupolar two center Lennard-Jones models

Third virial coefficients and critical properties of quadrupolar two center Lennard-Jones models

Critical properties of molecular fluids from the virial series

Simulation Techniques for Calculating Free Energies

Contact Info

Product

Resources

About