Вісник харківського національного університету, серія “хімія”, вип. 33 (56), 2019 удк 541.135 force field of tetrafluoroborate anion for molecular dynamics simulation: a new approach

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• who: MuKeP from the VNKarazin Kharkiv National University, School of Сhemistry, Department of Inorganic Chemistry, Svobody sq., Kharkiv, Ukraine have published the Article: Вісник Харківського національного університету, серія "Хімія", вип. 33 (56), 2019 УДК 541.135 FORCE FIELD OF TETRAFLUOROBORATE ANION FOR MOLECULAR DYNAMICS SIMULATION: A NEW APPROACH, in the Journal: (JOURNAL)
• what: As a result of the literature review, models ABS , Liu / Wu and CL and amp;P identified as the most popular tetrafluoroborate force_fields. In the current work, the diffusion coefficient, D, was calculated by two methods: via the mean square displacement (r(0) - r(t))2 lim t   r  r . . .
  

   

  

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