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    • Pentagonal dodecahedron methane hydrate cage and methanol system—An ab initio study

      Snehanshu Pal T K Kundu

      Volume 125 Issue 2 March 2013 pp 379-385

    • Fulltext

       

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/125/02/0379-0385

    • Keywords

       

      Density functional theory; natural bond orbital; red shift of vibrational frequency; electrostatic potential.

    • Abstract

       

      Density functional theory based studies have been performed to elucidate the role of methanol as an methane hydrate inhibitor. A methane hydrate pentagonal dodecahedron cage’s geometry optimization, natural bond orbital (NBO) analysis, Mullikan charge determination, electrostatic potential evaluation and vibrational frequency calculation with and without the presence of methanol using WB97XD/6-31++G(d,p) have been carried out. Calculated geometrical parameters and interaction energies indicate that methanol destabilizes pentagonal dodecahedron methane hydrate cage (1CH4@512) with and without the presence of sodium ion. NBO analysis and red shift of vibrational frequency reveal that hydrogen bond formation between methanol and water molecules of 1CH4@512 cage is favourable subsequently after breaking its original hydrogen bonded network.

    • Author Affiliations

       

      Snehanshu Pal1 T K Kundu1

      1. Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, Kharagpur 721 302, India

    • Dates

       
      Published
      March 2013
      Manuscript received
      6 June 2012
      Manuscript revised
      8 August 2012
      Accepted
      29 September 2012

    • Supplementary Material

       

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