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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Theoretical study of the intermolecular potential energy and second virial coefficient in the mixtures of CH4 and Kr gases: A comparison with experimental data      
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Islamic Azad University, Qom Branch, İran
Devamını Göster
Özet
The intermolecular potential energy surface (IPS) in the mixtures of CH4-Kr gases from ab initio calculations has been explored. The ab initio calculation was performed at the second-order MoØller-Plesset perturbation theory (MP2), with the 6-311+G(2df,2pd) basis set, for three relative orientations of two CH4-Kr molecules as a function of CH4-Kr separation distance. In this work, the IPS, U(r), of the CH4-Kr complex has been investigated, where the vertex (V), edge (E) and face (F) of CH4 approaches to Kr have been considered. Then, adjustable parameters of the Lennard-Jones and Buckingham potential energy function are fitted to the ab initio MP2/6-311+G(2df,2pd) interaction energies for three different orientations. Assuming a given set of parameters, we theoretically obtained second virial coefficients for the CH4-Kr system, and compared with the experimental data at different temperatures. Trivial differences can be observed between the experimental and computational results. © 2010 Taylor & Francis.
Anahtar Kelimeler
BSSE | IPS | mp2 | second virial coefficient
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayınlanan tam makale
Dergi Adı Molecular Simulation
Dergi ISSN 0892-7022 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 09-2010
Cilt No 36
Sayı 11
Sayfalar 865 / 870
Doi Numarası 10.1080/08927022.2010.489557
Makale Linki http://dx.doi.org/10.1080/08927022.2010.489557
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 42
SCOPUS 84
Google Scholar 48
Theoretical study of the intermolecular potential energy and second virial coefficient in the mixtures of CH4 and Kr gases: A comparison with experimental data

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