Table 1.

Details of the systems used here for MD simulations. Molecular content and average volumes for API–polymer blends, and pure systems.

Polymer	N${}_{\mathit{pol}}$ a	N${}_{\mathit{mon}}$ b	API	N${}_{\mathit{api}}$ c	m d	w(API) e	V f
EEC	14	40	FLA	95	108,631	24.6	161.0
PAA	28	40	FLA	95	107,486	24.9	133.8
PSA	12	40	FLA	95	99,774	23.2	139.2
PVP	18	40	FLA	95	106,778	25.0	152.0
EEC	14	40	FLA	190	135,348	39.5	193.5
PAA	28	40	FLA	190	134,203	39.8	166.5
PSA	12	40	FLA	190	126,491	37.7	171.4
PVP	18	40	FLA	190	133,495	40.0	184.1
EEC	14	40	PAC	149	108,617	24.6	167.5
PAA	28	40	PAC	149	107,472	24.8	140.2
PSA	12	40	PAC	149	99,761	23.2	144.9
PVP	18	40	PAC	149	106,764	25.0	157.0
EEC	14	40	PAC	298	135,321	39.5	206.3
PAA	28	40	PAC	298	134,176	39.8	179.5
PSA	12	40	PAC	298	126,464	37.6	183.6
PVP	18	40	PAC	298	133,468	40.0	195.7
EEC	14	40	–	–	81,913	0	128.7
PAA	28	40	–	–	80,769	0	100.2
PSA	12	40	–	–	88,446	0	107.3
PVP	18	40	–	–	80,061	0	120.1
–	–	–	FLA	302	84,933	100.0	104.9
–	–	–	PAC	475	85,130	100.0	128.0

^a Number of polymer chains; ^b Number of monomers per polymer chain; ^c Number of API molecules; ^d Total mass of the system in atomic mass units; ^e API concentration in weight percent; ^f Average volume in MD simulations in nm${}^3$.