Scaling Function Between the Exponential-6 and the Generalized Lennard-Jones Potential Functions |
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Authors: | Teik-Cheng Lim |
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Affiliation: | (1) Dean's Office, Faculty of Engineering, National University of Singapore, 9 Engineering Drive 1, Singapore, 117576, Republic of Singapore |
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Abstract: | The van der Waals forces for non-bonded interaction can be expressed either by the Exponential-6 or by the Lennard-Jones(m-n) potential functions, whereby m > n. Hitherto a relationship exists between the Exponential-6 and the Lennard-Jones(12-6) potential functions, with a scaling factor = 13.772 at or near the equilibrium and = 12.0 for long range interaction. This paper attempts to develop relationships between Exponential-6 and a more generalized Lennard-Jones(m-n). Analysis reveals that the relationship exists only when n = 6 and that two sets of scaling factors (as functions of index m) applies for the relationship between Exponential-6 and the Lennard-Jones(m-6), whereby m > 6. |
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Keywords: | Exponential-6 force field Lennard-Jones molecular mechanics non-bonded potential function van der Waals |
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