Soft sphere potential: Difference between revisions
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where <math> \Phi_{12}\left(r \right) </math> is the [[intermolecular pair potential]] between two soft spheres separated by a distance <math>r := |\mathbf{r}_1 - \mathbf{r}_2|</math>, <math>\epsilon </math> is the interaction strength and <math> \sigma </math> is the diameter of the sphere. Frequently the value of <math>n</math> is taken to be 12, thus the model effectively becomes the high temperature limit of the [[Lennard-Jones model]] <ref>[http://dx.doi.org/10.1103/PhysRevA.2.221 Jean-Pierre Hansen "Phase Transition of the Lennard-Jones System. II. High-Temperature Limit", Physical Review A '''2''' pp. 221-230 (1970)]</ref>. If <math>n\rightarrow \infty</math> one has the [[hard sphere model]]. For <math>n \le 3</math> no thermodynamically stable phases are found. | where <math> \Phi_{12}\left(r \right) </math> is the [[intermolecular pair potential]] between two soft spheres separated by a distance <math>r := |\mathbf{r}_1 - \mathbf{r}_2|</math>, <math>\epsilon </math> is the interaction strength and <math> \sigma </math> is the diameter of the sphere. Frequently the value of <math>n</math> is taken to be 12, thus the model effectively becomes the high temperature limit of the [[Lennard-Jones model]] <ref>[http://dx.doi.org/10.1103/PhysRevA.2.221 Jean-Pierre Hansen "Phase Transition of the Lennard-Jones System. II. High-Temperature Limit", Physical Review A '''2''' pp. 221-230 (1970)]</ref>. If <math>n\rightarrow \infty</math> one has the [[hard sphere model]]. For <math>n \le 3</math> no thermodynamically stable phases are found. | ||
==Equation of state== | ==Equation of state== | ||
The soft-sphere [[Equations of state | equation of state]]<ref>[http://dx.doi.org/10.1063/1.1672728 William G. Hoover, Marvin Ross, Keith W. Johnson, Douglas Henderson, John A. Barker and Bryan C. Brown "Soft-Sphere Equation of State", Journal of Chemical Physics '''52''' pp. 4931-4941 (1970)]</ref> has recently been studied by Tan, Schultz and Kofke<ref name="Tan">[http://dx.doi.org/10.1080/00268976.2010.520041 Tai Boon Tan, Andrew J. Schultz and David A. Kofke "Virial coefficients, equation of state, and solid-fluid coexistence for the soft sphere model", Molecular Physics '''109''' pp. 123-132 (2011)]</ref> and expressed in terms of [[Padé approximants]]. For <math>k_BT/\epsilon=1.0</math> and <math>n=6</math> one has (Eq. 8): | The soft-sphere [[Equations of state | equation of state]]<ref>[http://dx.doi.org/10.1063/1.1672728 William G. Hoover, Marvin Ross, Keith W. Johnson, Douglas Henderson, John A. Barker and Bryan C. Brown "Soft-Sphere Equation of State", Journal of Chemical Physics '''52''' pp. 4931-4941 (1970)]</ref> has recently been studied by Tan, Schultz and Kofke<ref name="Tan">[http://dx.doi.org/10.1080/00268976.2010.520041 Tai Boon Tan, Andrew J. Schultz and David A. Kofke "Virial coefficients, equation of state, and solid-fluid coexistence for the soft sphere model", Molecular Physics '''109''' pp. 123-132 (2011)]</ref> | ||
<ref>[http://dx.doi.org/10.1063/1.4767065 N. S. Barlow, A. J. Schultz, S. J. Weinstein, and D. A. Kofke "An asymptotically consistent approximant method with application to soft- and hard-sphere fluids", Journal of Chemical Physics '''137''' 204102 (2012)]</ref> | |||
and expressed in terms of [[Padé approximants]]. For <math>k_BT/\epsilon=1.0</math> and <math>n=6</math> one has (Eq. 8): | |||
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:<math>Z_{n=9} = \frac{1 + 3.098829 \rho + 5.188915 \rho^2 + 5.019851 \rho^3 + 2.673385 \rho^4 + 0.601529 \rho^5}{1+ 0.262771 \rho + 0.168052 \rho^2 - 0.010554 \rho^3}</math> | :<math>Z_{n=9} = \frac{1 + 3.098829 \rho + 5.188915 \rho^2 + 5.019851 \rho^3 + 2.673385 \rho^4 + 0.601529 \rho^5}{1+ 0.262771 \rho + 0.168052 \rho^2 - 0.010554 \rho^3}</math> | ||
==Virial coefficients== | ==Virial coefficients== | ||
Tan, Schultz and Kofke<ref name="Tan"> </ref> have calculated the [[Virial equation of state | virial coefficients]] at <math>k_BT/\epsilon=1.0</math> (Table 1): | Tan, Schultz and Kofke<ref name="Tan"> </ref> have calculated the [[Virial equation of state | virial coefficients]] at <math>k_BT/\epsilon=1.0</math> (Table 1): | ||
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==References== | ==References== | ||
<references/> | <references/> | ||
;Related reading | |||
*[http://dx.doi.org/10.1063/1.4944824 Sergey A. Khrapak "Note: Sound velocity of a soft sphere model near the fluid-solid phase transition", Journal of Chemical Physics '''144''' 126101 (2016)] | |||
{{numeric}} | {{numeric}} | ||
[[category: models]] | [[category: models]] |
Latest revision as of 14:49, 5 April 2016
The soft sphere potential is defined as
where is the intermolecular pair potential between two soft spheres separated by a distance , is the interaction strength and is the diameter of the sphere. Frequently the value of is taken to be 12, thus the model effectively becomes the high temperature limit of the Lennard-Jones model [1]. If one has the hard sphere model. For no thermodynamically stable phases are found.
Equation of state[edit]
The soft-sphere equation of state[2] has recently been studied by Tan, Schultz and Kofke[3] [4] and expressed in terms of Padé approximants. For and one has (Eq. 8):
and for one has (Eq. 9):
Virial coefficients[edit]
Tan, Schultz and Kofke[3] have calculated the virial coefficients at (Table 1):
n=12 n=9 n=6 3.79106644 4.27563423 5.55199919 3.52761(6) 3.43029(7) 1.44261(4) 2.1149(2) 1.08341(7) -1.68834(9) 0.7695(2) -0.21449(11) 1.8935(5) 0.0908(5) -0.0895(7) -1.700(3) -0.074(2) 0.071(4) 0.44(2)
Melting point[edit]
For
For
pressure Reference 36.36(10) 1.4406(12) 1.4053(14) Table 3 [3]
For
pressure Reference 100.1(3) 2.320(2) 2.295(2) Table 4 [3]
Glass transition[edit]
Transport coefficients[edit]
Radial distribution function[edit]
References[edit]
- ↑ Jean-Pierre Hansen "Phase Transition of the Lennard-Jones System. II. High-Temperature Limit", Physical Review A 2 pp. 221-230 (1970)
- ↑ William G. Hoover, Marvin Ross, Keith W. Johnson, Douglas Henderson, John A. Barker and Bryan C. Brown "Soft-Sphere Equation of State", Journal of Chemical Physics 52 pp. 4931-4941 (1970)
- ↑ 3.0 3.1 3.2 3.3 3.4 Tai Boon Tan, Andrew J. Schultz and David A. Kofke "Virial coefficients, equation of state, and solid-fluid coexistence for the soft sphere model", Molecular Physics 109 pp. 123-132 (2011)
- ↑ N. S. Barlow, A. J. Schultz, S. J. Weinstein, and D. A. Kofke "An asymptotically consistent approximant method with application to soft- and hard-sphere fluids", Journal of Chemical Physics 137 204102 (2012)
- ↑ Nigel B. Wilding "Freezing parameters of soft spheres", Molecular Physics 107 pp. 295-299 (2009)
- ↑ D. M. Heyes, S. M. Clarke, and A. C. Brańka "Soft-sphere soft glasses", Journal of Chemical Physics 131 204506 (2009)
- ↑ Junko Habasaki and Akira Ueda "Several routes to the glassy states in the one component soft core system: Revisited by molecular dynamics", Journal of Chemical Physics 134 084505 (2011)
- ↑ D. M. Heyes and A. C. Branka "Density and pressure dependence of the equation of state and transport coefficients of soft-sphere fluids", Molecular Physics 107 pp. 309-319 (2009)
- ↑ A. C. Brańka and D. M. Heyes "Pair correlation function of soft-sphere fluids", Journal of Chemical Physics 134 064115 (2011)
- Related reading