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      https://www.ias.ac.in/article/fulltext/jcsc/129/07/0939-0951

    • Keywords

       

      Amide deep eutectics; simulations; cluster size and lifetime distributions; anion dependence.

    • Abstract

       

      Extensive computer simulations with deep eutectics made of acetamide (CH₃CONH₂) and lithium salts (LiX) have been performed at 303 K and 350 K to identify the solution-phase microstructures in these media and investigate the anion dependence of the size and lifetime distributions of these microstructures. In addition, we explore how the added electrolyte interferes with the natural hydrogen bonded (H-bonded) network structure of liquid acetamide. For this purpose several radial distribution functions have been analysedand visualised. The results reveal that amide–amide H-bond interaction decreases significantly upon the addition of electrolyte, and the interactions of Li⁺ and X⁻ (X⁻ being NO⁻3 , Br⁻ and ClO⁻4 ) with CH₃CONH₂ lead to heterogeneous solution structures. Furthermore, we have obtained the cluster size and lifetime distributions in order to estimate the size of local microstructures and their stability. Both these distributions are analysed by separating the contributions arising from (a)CH₃CONH₂−CH₃CONH₂, (b)Li⁺−CH₃CONH₂ and (c) Li⁺−X⁻ interactions. The size distribution of Li⁺−X⁻ clusters is found to be different from those for the other two. Also, the lifetime distributions show a pronounced anion dependence and suggest cluster stability time up to a fewnanoseconds.

    • Author Affiliations

       

      SUMAN DAS1 BISWAROOP MUKHERJEE2 RANJIT BISWAS1 2

      1. Chemical, Biological and Macromolecular Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata, West Bengal 700 098, India
      2. Thematic Unit for Excellence—Computational Materials Science, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata, West Bengal 700 098, India
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    • Supplementary Material

       
  • Journal of Chemical Sciences | News

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