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Atomistic insight into orthoborate-based ionic liquids: force field development and evaluation.

Yong-Lei Wang1, Faiz Ullah Shah, Sergei Glavatskih

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We developed a new all-atomistic force field for halogen-free ionic liquids. This model accurately predicts their properties and microscopic structures, aiding in material design.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Physical Chemistry

Background:

  • Ionic liquids (ILs) are versatile materials with tunable properties.
  • Chelated orthoborate-phosphonium ILs offer a halogen-free alternative.
  • Accurate molecular modeling requires reliable force fields.

Purpose of the Study:

  • To develop and validate an all-atomistic force field for halogen-free chelated orthoborate-phosphonium ionic liquids.
  • To accurately predict the structural and physical properties of these novel ILs.
  • To investigate the microscopic interactions and structures within these ILs.

Main Methods:

  • Developed an all-atomistic force field based on the AMBER framework.
  • Determined and refined force field parameters for phosphorus and boron atoms.
  • Calibrated bond, angle, and dihedral parameters using experimental and ab initio data.
  • Performed atomistic simulations for 12 different ionic liquids.

Main Results:

  • Achieved excellent agreement between predicted and experimental densities for neat ILs and a specific sample.
  • Detailed analysis of potential energy components provided insights into IL interactions.
  • Radial and spatial distribution functions revealed distinct solvation structures.
  • Identified four high-probability regions for anions around cations, influenced by anion size.

Conclusions:

  • The developed force field accurately models halogen-free chelated orthoborate-phosphonium ionic liquids.
  • The model successfully predicts key physical properties and microscopic structural features.
  • This validated force field is a valuable tool for designing and simulating new ionic liquid materials.