Further extension of the Madrid-2019 force field: Parametrization of nitrate (NO3−) and ammonium (NH4+) ions
The importance of nitrate and ammonium salts both in the environment and in biological
processes cannot be questioned. In this work, using the TIP4P/2005 water model, aqueous
solutions of nitrate and ammonium electrolytes are parametrized using scaled charges while
keeping a rigid structure and nonpolarizable charge distributions. The models are optimized
by systematically testing a set of properties for twelve electrolytes—eight nitrate and four
ammonium salts—thus, enlarging the number of potential chemical species encompassed …
processes cannot be questioned. In this work, using the TIP4P/2005 water model, aqueous
solutions of nitrate and ammonium electrolytes are parametrized using scaled charges while
keeping a rigid structure and nonpolarizable charge distributions. The models are optimized
by systematically testing a set of properties for twelve electrolytes—eight nitrate and four
ammonium salts—thus, enlarging the number of potential chemical species encompassed …
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