Atomistic simulation study of surfactant and polymer interactions on the surface of a fenofibrate crystal

Zhu, Wusheng; Romanski, Francis S.; Meng, Xiangxi; Mitra, Somenath; Tomassone, M. Silvina

doi:10.1016/j.ejps.2011.01.009

Cited by 56 publications

(34 citation statements)

References 24 publications

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“…In order to simplify the simulation models, cellulose Iβ crystal is used in this study and its initial structure was built based on experimental data [33]. surface can be calculated as equation 1 [26,34]:…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

“…This molecular simulation technique can be used to calculate molecular conformation, trajectories of molecules, interaction energy and other various thermodynamic properties which are difficult to obtain by experiments [18,22,23]. The molecular dynamics simulation is well suited to study the interfacial characteristics of composites and the properties of cellulose [24][25][26]. For example, Tallury et al studied the interaction between Single-wall carbon nanotubes (SWCNTs) and polymers with flexible backbones by molecular dynamics simulations.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Effects of amino silicone oil modification on properties of ramie fiber and ramie fiber/polypropylene composites

Chen

et al. 2015

Materials & Design

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Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Effects of amino silicone oil modification on properties of ramie fiber and ramie fiber/polypropylene composites

Chen

et al. 2015

Materials & Design

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“…1. The vast majority of literature dealing with this compound concerns its clinical action, bioavailability, and formulation [1][2][3][4][5]. In addition there is some limited literature concerning its physico-chemical properties [6][7][8][9][10][11], including spectroscopic and analytical data [12][13][14][15], and the crystal structures of its two known polymorphs [16][17][18].…”

Section: Introductionmentioning

confidence: 99%

Thermodynamics of fenofibrate and solubility in pure organic solvents

Watterson

Hudson

Svärd

et al. 2014

Fluid Phase Equilibria

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Highlights! ! Solubility data of fenofibrate FI was collected between 5-45°C in seven pure solvents.! ! Melting data and heat capacity of the solid and the melt were measured with DSC.! ! Fusion thermodynamics and ideal solubility were calculated using experimental data.! ! The heat capacity component of the enthalpy of fusion is shown to be important.! ! In some solvents the activity coefficient term controls the shape of van't Hoff plots. AbstractCalorimetric data on the melting of 1-methylethyl 2-[4-(4-chlorobenzoyl)-phenoxy]-2-methylpropanoate (fenofibrate) and the heat capacity of the solid and the melt have been determined, from which the Gibbs energy, enthalpy and entropy of fusion are calculated. Solid-liquid solubility data have been collected by a gravimetric method in seven pure solvents (methanol, ethanol, 1-propanol, 2-propanol, ethyl acetate, acetonitrile, and acetone) across a range of temperatures. Fenofibrate is much more soluble in ethyl acetate, acetonitrile and acetone compared to alcohols. In the alcohols the solubility increases with aliphatic chain length. The Gibbs energy of fusion is used to estimate the activity of the solid within a Raoult's law framework. Except for ethyl acetate solutions which are almost ideal, solutions in all evaluated solvents exhibit positive deviation from Raoult's law, and in the alcohols the activity coefficient ranges up to 25. It is shown that the heat capacity component of the enthalpy of fusion is not negligible at room temperature, in spite of the proximity to the melting point, and furthermore that the temperature dependence of the activity coefficient in the saturated solution has a governing influence on the van't Hoff enthalpy of solution in acetonitrile and the alcohols. Crystals obtained by two different methods from a range of solvents have been analysed by PXRD, FTIR and NMR spectroscopy, TGA and DSC, and have in all cases been shown to consist of the stable polymorph (form I).

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“…Gregory suggested that this non‐equilibrium structure could explain why bridging is especially efficient in concentrated suspensions. As binding takes place, the characteristics of the systems change, and the strength of interactions can be detected and evaluated by de‐supersaturation methods, adsorption measurements, binding isotherms, thermal methods, atomic force microscopy, spectroscopic techniques, and theoretical simulations …”

Section: Introductionmentioning

confidence: 99%

Polymorph formation in fenofibrate in the absence and presence of polymer stabilizers: a low wavenumber Raman and differential scanning calorimetry study

Beck

et al. 2017

J Raman Spectroscopy

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In situ, variable temperature low wavenumber Raman spectroscopy and differential scanning calorimetry together with scanning electron microscope imaging were used to investigate polymorph formation in the non-hydrogen bonded, anti-cholesterol drug fenofibrate (FNB), in the absence and presence of two non-ionic polymeric stabilizers: triBlock copolymer pluronic-F127 (PF/127) and hydroxypropyl methyl cellulose (HPMC/E3).Low wavenumber Raman spectra show that metastable phase II formation occurs on initial cooling to 25°C following the first heat-up to 100°C for both pure FNB and FNB in the presence of PF/127, but not in the presence of HPMC/E3. Differential scanning calorimetry results on the other hand show that phase II of FNB crystallizes near 75°C during the first heat-up of the drug in the presence of PF/127 but was not observed in the pure drug or the drug in the presence of HPMC/E3. These results are discussed in terms of molecular simulations carried out to determine the non-bonded interaction energies between the polymers and FNB.

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Atomistic simulation study of surfactant and polymer interactions on the surface of a fenofibrate crystal

Cited by 56 publications

References 24 publications

Effects of amino silicone oil modification on properties of ramie fiber and ramie fiber/polypropylene composites

Effects of amino silicone oil modification on properties of ramie fiber and ramie fiber/polypropylene composites

Thermodynamics of fenofibrate and solubility in pure organic solvents

Polymorph formation in fenofibrate in the absence and presence of polymer stabilizers: a low wavenumber Raman and differential scanning calorimetry study

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