A coarse graining approach in molecular simulations: Fuzzy potentials

Temel Bulgular & Veri: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.

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

🔬Tür:Araştırma Makalesi

📍Kapsam:Genişletilmiş Akademik Örneklem

⚙️Değişkenler:Alan Parametreleri

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.

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Bu Makaleye Atıf Yap

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

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