Antoine Equation Coefficients for Novichok Agents (A230, A232, and A234) via Molecular Dynamics Simulations

The flexible models of Novichok agents (A230, A232, and A234) from previous molecular dynamics simulations (MDSs) have been employed to create a parameter set for the Antoine equation each three liquids. Furthermore, needs this paper, new were created studied via MDS due fact that exact structure these compounds has matter discussion in last few years; however, recently, literature favors particular structures. Therefore, cover our study holistically, both proposed formulas discussion. A range ambient conditions was selected, data give best possible fit selected vapor pressure range. When looking at results two structures A230, A234, we can see that, despite their differences, B coefficients same magnitude cases (structures by Ellison Hoenig Mirzayanov). Moving Mirzayanov substances A230 A234 revealed decrease (slight major) factors equation. However, case where produces higher coefficients, does not hold true. Overall, will be an essential tool understanding behavior under different conditions.