Table 2.

Thermodynamic and kinetic descriptors from MD simulations of eight API–polymer blends compared to experimental literature data.

API	Polymer	AI25 a	AI40 b	<AI> c	$\Delta$E${}_{\mathit{Coul}}$d	D e	RMSF f
FLA	EEC	100	100	87	−698.7	1.20	0.082
FLA	PAA	25	13	13	4863.8	0.42	0.068
FLA	PSA	0	0	15	1948.8	0.54	0.078
FLA	PVP	100	100	87	−3753.7	0.49	0.080
PAC	EEC	25	13	13	−704.0	3.73	0.0892
PAC	PAA	100	100	67	1945.4	1.51	0.0724
PAC	PSA	100	100	78	−1468.4	2.06	0.0790
PAC	PVP	100	94	49	−2590.1	1.25	0.0721

^a Amorphicity index at API concentration of 25 wt %; ^b Amorphicity index at API concentration of 40 wt %; ^c Average amorphicity index from six different API concentrations; ^d Calculated Coulomb contribution of the intermolecular mixing energy in kJ/mol; ^e Calculated API translational diffusion coefficient in 10${}^{-10}$ cm${}^2$/s; ^f Calculated average root mean square deviation of API in the MD trajectories after alignment of each API molecules’ center of mass in nanometer.