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Current research
Design of methane hydrate inhibitor molecule using Density Functional Theory, S. Pal *, T K Kundu2; 1Department of Metallurgical and Materials Engineering, NIT Rourkela, 2Department of Metallurgical and Materials Engineering, IIT Kharagpur

O
ne 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).
It is found 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. More in Journal of Cluster Science DOI: 10.1007/s10876-014-0826-x (List of Research)

NEW SPONSORED PROJECT
To study the antimycobacterial role of calcium ionophor .......
PI: Prof. Rohan Dhiman
Sponsor: DST-INSPIRE
 
Robust and Efficient Numerical Methods for Singularly P .......
PI: Prof. Jugal Mohapatra
Sponsor: SERB
 
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