Molecular Solubility Parameters
Description
This function calculates solubility parameters for systems containing only one type of molecule, typically a polymer. If the simulation system contains more than one molecular type (more than one component), the calculation will fail. The calculated parameters include:
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The Hildebrand parameter
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The electrostatic parameter
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The dispersion parameter.
All of these solubility parameters are calculated as the square root of the cohesion energy. Different energies are considered for each parameter:
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The total potential energy is used for the Hildebrand parameter.
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The Coulomb interaction energy is used for the electrostatic parameter.
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The Lennard-Jones energy (plus dispersion correction) is used for the dispersion parameter.
All energy values are averaged over the entire input trajectory. The dispersion parameter is one of the three Hansen solubility parameters.
The molecular dynamics simulation node that preceding this analysis must contain only one molecular type and must activate dispersion corrections. For Gromacs simulations, you can enable this by selecting Show expert parameters (on the top right), going to the Electrostatics section, and setting Apply dispersion corrections to energy and pressure.
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