SurfaceGeneralLennardJones -------------------------- The SurfaceGeneralLennardJones potential is a flexible surface interaction that combines properties of both the Lennard-Jones and WCA potentials. It allows for both attractive and purely repulsive interactions based on the sign of the epsilon parameter. There are two types of SurfaceGeneralLennardJones potentials implemented: SurfaceGeneralLennardJonesType1 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. math:: U(z) = \begin{cases} WCA_{Type1}(z-z_s; \epsilon, \sigma) & \text{if } \epsilon > 0 \\ LJ_{Type1}(z-z_s; |\epsilon|, \sigma) & \text{if } \epsilon < 0 \end{cases} SurfaceGeneralLennardJonesType2 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ .. math:: U(z) = \begin{cases} WCA_{Type2}(z-z_s; \epsilon, \sigma) & \text{if } \epsilon > 0 \\ LJ_{Type2}(z-z_s; |\epsilon|, \sigma) & \text{if } \epsilon < 0 \end{cases} where :math:`WCA` and :math:`LJ` refer to the respective WCA and Lennard-Jones potentials defined in the SurfaceWCA and SurfaceLennardJones sections. ---- * **type**: ``Surface``, ``SurfaceGeneralLennardJonesType1`` or ``SurfaceGeneralLennardJonesType2`` * **parameters**: * ``surfacePosition``: ``real``: Position of the surface along the z-axis :math:`[distance]` * **data**: * ``name``: ``string``: Name of the particle type * ``epsilon``: ``real``: Energy scale of the interaction (sign determines attractive/repulsive nature) :math:`[energy]` * ``sigma``: ``real``: Characteristic distance :math:`[distance]` Example: .. code-block:: "surfaceGeneralLJ":{ "type":["Surface","SurfaceGeneralLennardJonesType1"], "parameters":{ "surfacePosition": 0.0 }, "labels":["name", "epsilon", "sigma"], "data":[ ["A", 1.0, 1.0], ["B", -0.5, 0.8] ] } .. note:: The SurfaceGeneralLennardJones potential behaves like WCA for positive epsilon values and like Lennard-Jones for negative epsilon values. .. tip:: This potential is versatile and can be used to model a wide range of surface interactions, from purely repulsive to strongly attractive, within a single simulation.