Theoretical study of the intermolecular potential energy and second virial coefficient in the mixtures of CH4 and Kr gases: a comparison with experimental data

MOLLAAMIN, Fatemeh

doi:10.1080/08927022.2010.489557

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 Kurum Bilgileri Mühendislik ve Mimarlık Fakültesi Biyomedikal Mühendisliği - Özgeçmiş Sayfası İletişim Bilgileri: kuzey kent Av Kastamonu Üniversitesi, Türkiye

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

IPS | second virial coefficient | BSSE | MP2

Makale Türü	Özgün Makale
Makale Alt Türü	ESCI dergilerinde yayımlanan tam makale
Dergi Adı	MOLECULAR SIMULATION
Dergi ISSN	0892-7022 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce
Basım Tarihi	01-2010
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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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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