Flexible bond and angle, FBA/ϵ model of water

Dielectric Behavior Of Water In [bmim] [Tf2N] Room-Temperature Ionic Liquid, Molecular Dynamic Study.

“…27 Since Vega et al 27 proposed an equation which qualifies according to the experimental values and those reproduced by the model, it has been taken as a reference to qualify and develop new approaches for water force fields. 20,31 As described by Vega et al, 27 until 2011 the water models failed with respect to the reproduction of dielectric properties that are determined by the dipole moment, inducing the development of various models since that year., 28,31,33 which has contributed to having better monovalent salt 29,30 force fields. The FAB/ǫ model reproduces more and better various experimental values.…”

“…The FAB/ǫ model reproduces more and better various experimental values. 31 An advantage of the FAB/ǫ model over the other ones is related to its flexibility, helping to understand how the structure of water changes within a solution.…”

“…A determining condition for the study of ionic systems in aqueous solution, within computational theoretical studies based on molecular dynamics technique, is the choice of the force field. Since the last century, water force fields have been developed, 27,28,31,33 being the TIP4P family one of the most used for improving their ability to tackle with the polarization effects, reproducing better the experimental values at various pressure and temperature conditions. 27 Since Vega et al 27 proposed an equation which qualifies according to the experimental values and those reproduced by the model, it has been taken as a reference to qualify and develop new approaches for water force fields.…”

Dielectric behavior of Water in [bmim] [Tf 2 N] room-temperature Ionic Liquid, molecular dynamic study

“…27 Since Vega et al 27 proposed an equation which qualifies according to the experimental values and those reproduced by the model, it has been taken as a reference to qualify and develop new approaches for water force fields. 20,31 As described by Vega et al, 27 until 2011 the water models failed with respect to the reproduction of dielectric properties that are determined by the dipole moment, inducing the development of various models since that year., 28,31,33 which has contributed to having better monovalent salt 29,30 force fields. The FAB/ model reproduces more and better various experimental values.…”

“…The FAB/ model reproduces more and better various experimental values. 31 An advantage of the FAB/ model over the other ones is related to its flexibility, helping to understand how the structure of water changes within a solution.…”