caa a22 4500 606182349 CHVBK 20210128100815.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s10876-014-0826-x doi (NATIONALLICENCE)springer-10.1007/s10876-014-0826-x Design of Methane Hydrate Inhibitor Molecule Using Density Functional Theory [Elektronische Daten] [S. Pal, T. Kundu] A strategy for designing methane hydrate inhibitor molecule has been established depending upon geometrical parameters, interaction energy, highest occupied molecular orbital (HOMO)—lowest unoccupied molecular orbital (LUMO) structures and energies, natural bond orbital analysis, potential energy curve, Mullikan charge, IR intensity and red shift. One methane hydrate inhibitor molecule namely 2,2′-oxydipropane-1, 3-diol has been designed based on the established design strategy. Theoretical study of effectiveness of the designed inhibitor molecule has been performed for methane hydrate pentagonal dodecahedron cage (1CH4@512) using WB97XD/6-31++G(d,p). Calculated geometrical parameters, interaction energies and HOMO-LUMO study indicate that reduction of the strength of hydrogen bonded network of 1CH4@512 cage is more by designed inhibitor 2,2′-oxydipropane-1,3-diol compared to conventional thermodynamic inhibitor (methanol) and consequently 2,2′-oxydipropane-1,3-diol can be more effective methane hydrate inhibitor than methanol. Springer Science+Business Media New York, 2014 Density functional theory nationallicence Methane hydrates inhibitor nationallicence Natural bond orbital nationallicence Red shift nationallicence Pal S. Department of Metallurgical and Materials Engineering, National Institute of Technology Rourkela, 769008, Rourkela, India aut Kundu T. Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, 721302, Kharagpur, India aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 551-563 1040-7278 26:2<551 2015 26 10876 https://doi.org/10.1007/s10876-014-0826-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10876-014-0826-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Pal S. Department of Metallurgical and Materials Engineering, National Institute of Technology Rourkela, 769008, Rourkela, India aut NATIONALLICENCE 700 1- Kundu T. Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, 721302, Kharagpur, India aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 551-563 1040-7278 26:2<551 2015 26 10876