Density-scaling exponents and virial potential-energy correlation coefficients for the (2n,n) Lennard-Jones system
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2017
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| author | Friisberg, Ida M. Costigliola, Lorenzo Dyre, Jeppe C. |
| author_facet | Friisberg, Ida M. Costigliola, Lorenzo Dyre, Jeppe C. |
| contents | This paper investigates the relation between the density-scaling exponent $γ$ and the virial potential-energy correlation coefficient $R$ at several thermodynamic state points in three dimensions for the generalized $(2n,n)$ Lennard-Jones (LJ) system for $n=4, 9, 12, 18$, as well as for the standard $n=6$ LJ system in two, three, and four dimensions. The state points studied include many low-density states at which the virial potential-energy correlations are not strong. For these state points we find the roughly linear relation $γ\cong 3nR/d$ in $d$ dimensions. This result is discussed in light of the approximate "extended inverse power law" description of generalized LJ potentials [N. P. Bailey et al., J. Chem. Phys. 129, 184508 (2008)]. In the plot of $γ$ versus $R$ there is in all cases a transition around $R\approx 0.9$, above which $γ$ starts to decrease as $R$ approaches unity. This is consistent with the fact that $γ\rightarrow 2n/d$ for $R\rightarrow 1$, a limit that is approached at high densities and/or temperatures at which the repulsive $r^{-2n}$ term dominates the physics. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_1701_05470 |
| institution | arXiv |
| publishDate | 2017 |
| record_format | arxiv |
| spellingShingle | Density-scaling exponents and virial potential-energy correlation coefficients for the (2n,n) Lennard-Jones system Friisberg, Ida M. Costigliola, Lorenzo Dyre, Jeppe C. Soft Condensed Matter This paper investigates the relation between the density-scaling exponent $γ$ and the virial potential-energy correlation coefficient $R$ at several thermodynamic state points in three dimensions for the generalized $(2n,n)$ Lennard-Jones (LJ) system for $n=4, 9, 12, 18$, as well as for the standard $n=6$ LJ system in two, three, and four dimensions. The state points studied include many low-density states at which the virial potential-energy correlations are not strong. For these state points we find the roughly linear relation $γ\cong 3nR/d$ in $d$ dimensions. This result is discussed in light of the approximate "extended inverse power law" description of generalized LJ potentials [N. P. Bailey et al., J. Chem. Phys. 129, 184508 (2008)]. In the plot of $γ$ versus $R$ there is in all cases a transition around $R\approx 0.9$, above which $γ$ starts to decrease as $R$ approaches unity. This is consistent with the fact that $γ\rightarrow 2n/d$ for $R\rightarrow 1$, a limit that is approached at high densities and/or temperatures at which the repulsive $r^{-2n}$ term dominates the physics. |
| title | Density-scaling exponents and virial potential-energy correlation coefficients for the (2n,n) Lennard-Jones system |
| topic | Soft Condensed Matter |
| url | https://arxiv.org/abs/1701.05470 |