Calculation of solubility parameters

Konstam, A. H., andW. R. Feairheller. 1970. Calculation of solubility parameters of polar compAiUBtiE J. 16 837-840. 

Fig. 12-1. Calculation of solubility parameters from molar attraction constants.

Figure 2. Calculation of solubility parameters for squalane (SQ) and n-hexadecane (HEX) at 30°C. (Probes as in Figure 1.)...

Figure 4. Calculation of solubility parameters for dinonyl phthal-ate (DNP) at 30°C and dioctyl phthalate (DOP) at 75°C.

Many articles on calculations of solubility parameters of supercritical fluids... 

EXPERIMENTAL METHODS OF EVALUATION AND CALCULATION OF SOLUBILITY PARAMETERS OF POLYMERS AND SOLVENTS. SOLUBILITY PARAMETERS DATA. 

METHODS OF CALCULATION OF SOLUBILITY PARAMETERS OF SOLVENTS AND POLYMERS... 

The methods of calculation of solubility parameters are based on the assumption that energy of intermolecular interactions is additive. Thus, the value of an intermoleeular attraetion ean be calculated by addition of the contributions of cohesion energy of atoms or groups of atoms incorporated in the structure of a given molecule. Various authors use different physical parameters for contributions of individual atoms. 

One-dimensional approaches to the determination or calculation of solubility parameters were derived for non-polar substances. For substances capable of taking part in polar and donor-acceptor interactions these methods became inaccurate. This led to attempts to improve the methods by adding parameters. Several approaches were taken. 

Table 2.17 Selected group contributions for the calculation of solubility parameters based on Eq. 2.57 molar volume Vf [cm /mole] and molar attraction Ef [(cal cm ) /mole] (Coleman and Painter 2006a, b). The source contains additional groups and important instructions of how, and when, meaningful solubility parameters for polymers can be obtained...

Calculation of solubility parameters (5) for a drug and a polymer have been used as a method for predicting miscibility in amorphous solid dispersions (Hancock et al. 1997), using, for example, the Hildebrand solubility parameter (Greenhalgh et al. 1999), which was calculated from the cohesive energy density (CED) by ... 

This is one of the simple and most commonly used method to perform multiscale simulation. By definition calculation of parameters for classical MD simulation from quantum chemical calculation is also a multiscale simulation. Therefore, most of the force filed e.g., OPLS," AMBER, GROMOS available for simulations of liquid, polymers, biomolecules are derived from quantum chemical calculations can be termed as multiscale simulation. To bridge scales from classical MD to mesoscale, different parameter can be calculated and transferred to the mesoscale simulation. One of the key examples will be calculation of solubiUty parameter from all atomistic MD simulations and transferring it to mesoscale methods such dissipative particle dynamics (DPD) or Brownian dynamics (BD) simulation. Here, in this context of multiscale simulation only DPD simulation along with the procedure of calculation of solubility parameter from all atomistic MD simulation will be discussed. 

Table 2.5. Some Molar Attraction Constants (Group Numbers) for Calculation of Solubility Parameter at 25°C[16]...

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