A coarse graining approach in molecular simulations: Fuzzy potentials

Key Findings & Data:Unlike the orthodox approaches, the potential function is not a fixed function in terms of internuclear coordinates but a probabilistic one which contains information over a wide range of angular degrees of freedom.

💡

Conclusion & Impact:It is shown that such approaches can provide practical solutions for bulk systems of high density.

🔬Design:Research Article

📍Scope:Comprehensive Sample

⚙️Variables:Domain Parameters

Abstract

A new representation for interaction potential functions is presented. Unlike the orthodox approaches, the potential function is not a fixed function in terms of internuclear coordinates but a probabilistic one which contains information over a wide range of angular degrees of freedom. It is shown that such approaches can provide practical solutions for bulk systems of high density.

🔖

Cite This Article

EŞSİZ, Ş., YURTSEVER, E. (2022). A coarse graining approach in molecular simulations: Fuzzy potentials. ARI The Bulletin of the Istanbul Technical University, Cilt: 53 - Sayı: 1, 25–28. https://ajindex.com/articles/448180

📄 Full Text PDF Viewer

Open in New Tab ↗

↗New Tab

📄

PDF görüntüleyici hazırlanıyor...

References (10)

M. P. Allen and D. J. Tildesley, Computer simulation of liquids (Oxford Science" Publications, Oxford, 1989)
K. Binder, The Monte Carlo method in condensed matter physics (Springer Verlag, Berlin, 1992)
J. M. Haile, Molecular Dynamics Simulation (John Wiley, New York, 1992)
E. Yurtsever and H. Karaaslan, Ber. Bunsenges. Phys. Chem. 91, 600 (1987)
S. F. Chekmarev and S. V. Krivov, Eur. Phys. J. 9, 201 (1999)
Y. Levy and O. M. Becker, Phys. Rev. Lett. 81,1126(1998)
K. Michaelian, A. Tamez, and I. L. Garzon, Chem. Phys. Lett. 370, 654 (2003)
F. Calvo, J. Galindez, and F. X. Gadea, J. Phys. Chem. A 106, 4145 (2002)
M. J. Stevens and G. S. Grest, Phys. Rev. E 51, 5976 (1995)
S. Klapp and F. Forstmann, Phys. Rev. E 60, 3183 (1999).