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

MONAJJEMI, Majıd; Khaleghian, M.; 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 (3)

Prof. Dr. Majıd MONAJJEMI Islamic Azad University, İran

M. Khaleghian
Islamic Azad University, Islamshahr Branch, İran

Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Molecular Simulation (Q3)
Dergi ISSN	0892-7022 Dergi Bilgileri (2010)
Makale Dili	İngilizce	Basım Tarihi	01-2010
Cilt / Sayı / Sayfa	36 / 11 / 865–870	DOI	10.1080/08927022.2010.489557
Makale Linki	http://www.scopus.com/inward/record.url?eid=2-s2.0-77958190989&partnerID=MN8TOARS
UAK Araştırma Alanları

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

Science Direct

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	42
Scopus	84

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

Dergi Adı	MOLECULAR SIMULATION
Kısa Adı	MOL SIMULAT
Yayıncı	TAYLOR & FRANCIS LTD
Açık Erişim	Hayır
ISSN	0892-7022
E-ISSN	1029-0435
Wos Quartile	Q3
Scopus Quartile	Q1
Tarandığı Indeksler	SCIE , Scopus
WoS Kategoriler	CHEMISTRY, PHYSICAL \| PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Scopus Kategoriler	CHEMICAL ENGINEERING (MISCELLANEOUS) \| CHEMISTRY (MISCELLANEOUS) \| CONDENSED MATTER PHYSICS \| INFORMATION SYSTEMS \| MATERIALS SCIENCE (MISCELLANEOUS) \| MODELING AND SIMULATION

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

Paylaş