2010
DOI: 10.1021/mp900304p
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Predicting the Formation and Stability of Amorphous Small Molecule Binary Mixtures from Computationally Determined Flory−Huggins Interaction Parameter and Phase Diagram

Abstract: The Flory-Huggins interaction parameter has been shown to be useful in predicting the thermodynamic miscibility of a polymer and a small molecule in a binary mixture. In the present paper, this concept was extended and evaluated to determine whether or not the Flory-Huggins interaction parameter can be applied to small molecule binary mixtures and if this parameter can predict the phase stability of such amorphous binary mixtures. This study was based on the assumption that a thermodynamically miscible binary … Show more

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Cited by 152 publications
(115 citation statements)
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“…For example, elevation of glass transition temperature (T g ) of amorphous drug by incorporation of high-T g polymer has been shown to reduce molecular mobility (i.e., increased relaxation time) required for crystallization at a certain storage temperature (12). Specific intermolecular interactions between drug and polymer are also reported to stabilize the amorphous drug (13). Thermodynamic principles suggest reduction in chemical potential of drug on mixing with polymer, thus lowering the driving force for crystallization.…”
Section: Introductionmentioning
confidence: 99%
See 2 more Smart Citations
“…For example, elevation of glass transition temperature (T g ) of amorphous drug by incorporation of high-T g polymer has been shown to reduce molecular mobility (i.e., increased relaxation time) required for crystallization at a certain storage temperature (12). Specific intermolecular interactions between drug and polymer are also reported to stabilize the amorphous drug (13). Thermodynamic principles suggest reduction in chemical potential of drug on mixing with polymer, thus lowering the driving force for crystallization.…”
Section: Introductionmentioning
confidence: 99%
“…As the configurational entropy always favors mixing for all combinations and compositions, it is the enthalpic component of ΔG mix which determines whether or not mixing may be spontaneous. In the enthalpic component, the binary interaction parameter, χ d-p, is naturally expected to be critical for understanding as well as predicting the behavior of a drug-polymer binary system (13). A value of χ d-p ≤0, indicative of adhesive interaction between drug and polymer molecules, would facilitate mixing.…”
Section: Introductionmentioning
confidence: 99%
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“…The use of Flory-Huggins lattice theory to construct a T-ϕ phase diagram thus determining drug-polymer solubility as a function of temperature has been well established in the current literature (13)(14)(15)(16)(17)(18)20,21). Accordingly, Gibb's free energy of mixing ΔG mix can be expressed as (22):…”
Section: Treatment Of Data and Construction Of Phase Diagrammentioning
confidence: 99%
“…In the current simulation, the Flory-Huggins parameters ( ij ) were derived using the Blends module [29]. The Blends module calculates the ij parameters for molecules in a binary mixture by combining a modified Flory-Huggins model with molecular simulation techniques [30]. The calculated interaction parameters derived from the ij parameter at 298 K are presented in Table 1.…”
Section: Dpd Simulation Detailsmentioning
confidence: 99%