The MOF-FF interaction model has been specifically developed and then widely employed in molecular simulations of Metal-Organic-Frameworks (MOFs), in particular flexible ones. These modify their unit cell volume according to external conditions and/or their loading with guest molecules of various types. Some of the options taken when developing MOF-FF make it, however, difficult to combine it with the existing models developed e.g. for the liquids that may be present as guests inside the MOF. In the present work, we develop a model for liquid methanol compatible with the constraints of MOF-FF and test it with respect to the properties such as liquid density and diffusion coefficient (Figure 1) which might be important in simulation studies of a flexible MOF immersed in this liquid. Since some of MOF framework is electrically charged, counterions such as Cl<sup>-</sup> anion will be present and their interactions with the liquid must also be considered.

Development of MOF-FF compatible interaction model for liquid methanol and Cl<sup>-</sup> in methanol

2019 Spring National Meeting

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Development of MOF-FF compatible interaction model for liquid methanol and Cl- in methanol

Development of MOF-FF compatible interaction model for liquid methanol and Cl^- in methanol