Thermodynamics of aqueous polyethylene-glycol (PEG) solutions at 298.15K: Activity, activity coefficients and application of molecular theories

Kushare, Sopan K.; Shaikh, Vasim R.; Terdale, Santosh S.; Dagade, Dilip H.; Kolhapurkar, Rahul R.; Patil, Kesharsingh J.

doi:10.1016/j.molliq.2013.06.017

Cited by 19 publications

(34 citation statements)

References 28 publications

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“… a HO–(CH 2 –CH 2 –O) n –OH, n being the number of a repeating unit equal to 89.5. b The actual molecular weight estimated by using osmometry was found to be 4.131 g·mol –1 for PEG-4000 …”

Section: Experimental Workmentioning

confidence: 99%

“… b The actual molecular weight estimated by using osmometry was found to be 4.131 g·mol –1 for PEG-4000 …”

Section: Experimental Workmentioning

confidence: 99%

“…The properties of aqueous solutions of PEGs are generally interpreted in terms of hydrogen bonding and polymer–polymer interactions. ,− We thought that aqueous PEG-4000 solution properties in the presence of urea (a protein denaturing agent) may serve as a model system to study both effects due to the hydrophobic and hydrophilic interaction. Therefore, for urea in the water (binary system) and ternary system (urea + 0.10065 mol·kg –1 PEG-4000 + H 2 O), the measurements of osmotic coefficients are made at 298.15 K. The previously reported osmotic coefficient data for binary PEG-4000–H 2 O system at 298.15 K have been used for analysis . The water activity data of the studied ternary system have been obtained and processed to calculate activity coefficients of the individual components in the solution phase.…”

Section: Introductionmentioning

confidence: 99%

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Studies of the Effect of Urea on PEG-4000 Polymer–Water Interactions at 298.15 K

et al. 2019

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Osmotic coefficient measurements have been reported for binary aqueous solutions of urea (0.11400 to 1.03192 mol·kg–1) and ternary aqueous solutions containing a fixed concentration (0.10065 mol·kg–1) of polyethylene glycol 4000 (PEG-4000) and various concentrations of urea (0.03882 to 0.70509 mol·kg–1) at 298.15 K using vapor pressure osmometry. For the binary (urea + water) system, using experimental osmotic coefficient data, the activity and activity coefficient of urea and water are calculated, and further activity data are processed to obtain the Gibbs free energy change of mixing and excess Gibbs free energy change of mixing. The water activities for the studied ternary system (water + 0.10065 mol·kg–1 PEG-4000 + urea) were calculated and used to obtain the activity coefficient of PEG-4000 and urea. The transfer free energy changes of PEG-4000 from water to aqueous urea solutions (ΔG tr 1) and that of urea from water to aqueous PEG-4000 solutions (ΔG tr 2) have been calculated using the activity data. The pair and triplet interaction parameters are estimated by applying McMillan–Mayer theory of virial coefficients to the data of transfer Gibbs free energy. The salting constant (k s) value and equilibrium constant (log K) value have been estimated for PEG-4000–urea complexation at 298.15 K. All these results are discussed in light of binding equilibria and water structure alteration concepts. It has been shown that the hydrophilic interaction of urea with the backbone of a polymer is also contributing to solution properties.

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Section: Experimental Workmentioning

confidence: 99%

“… b The actual molecular weight estimated by using osmometry was found to be 4.131 g·mol –1 for PEG-4000 …”

Section: Experimental Workmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Studies of the Effect of Urea on PEG-4000 Polymer–Water Interactions at 298.15 K

et al. 2019

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“…The osmotic pressure of semi-diluted solutions of PEG oligomers (molar mass M = 400 g mol −1 , 1000 g mol −1 and 4000 g mol −1 ) was measured using vapor pressure osmometry. 70 Kirkwood-Buff integrals (KBI) 74…”

Section: Osmotic Pressurementioning

confidence: 99%

“…where g i j (r) stands for the radial distribution function between particles i and j, were calculated for various PEG concentrations from the partial molar volumes. 70…”

Section: Osmotic Pressurementioning

confidence: 99%

Temperature-Dependent Implicit-Solvent Model of Polyethylene Glycol in Aqueous Solution

Chudoba

Heyda

Dzubiella

2017

J. Chem. Theory Comput.

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A temperature (T )-dependent coarse-grained (CG) Hamiltonian of polyethylene glycol/oxide (PEG/PEO) in aqueous solution is reported to be used in implicit-solvent material models in a wide temperature (i.e., solvent quality) range. The T -dependent nonbonded CG interactions are derived from a combined bottom-up and top-down approach. The pair potentials calculated from atomistic replica-exchange molecular dynamics simulations in combination with the iterative Boltzmann inversion are post-refined by benchmarking to experimental data of the radius of gyration. For better handling and a fully continuous transferability in Tspace, the pair potentials are conveniently truncated and mapped to an analytic formula with three structural parameters expressed as explicit continuous functions of T . It is then demonstrated that this model without further adjustments successfully reproduces other experimentally known key thermodynamic properties of semi-dilute PEG solutions such as the full equation of state (i.e., T -dependent osmotic pressure) for various chain lengths as well as their cloud point (or collapse) temperature.

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Dynamic tensile and shear storage moduli of PEG/silica‐polymorph composites

Fauziyah

Hilmi

Fadly

et al. 2018

J of Applied Polymer Sci

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The effect of silica polymorphs on the thermomechanical properties of 0, 5, 10, and 20 wt % silica particles-reinforced-based poly(ethylene glycol) (PEG) composites have been studied as a function of temperature using dynamic mechanical analysis (DMA). The silica polymorphs exhibited quartz (Q), cristobalite (C), and amorphous (A) phases, which were obtained by processing natural silica sand. The DMA thermomechanical properties were determined in tensile (E) and shear (G) modes. The maximum storage moduli (E 0 and G 0 ) were achieved by samples with 20 wt % silica for all type of fillers. These values increased approximately 12 times for PEG/Q, 10 times for PEG/A, and 11 times for PEG/C composites compared to the pure PEG. Furthermore, the Poisson's ratio values of the composites were filler phase dependent, that is, 0.39-0.47 for PEG/Q, 0.15-0.18 for PEG/A, and somewhat anomalous for PEG/C composites.

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Thermodynamics of aqueous polyethylene-glycol (PEG) solutions at 298.15K: Activity, activity coefficients and application of molecular theories

Cited by 19 publications

References 28 publications

Studies of the Effect of Urea on PEG-4000 Polymer–Water Interactions at 298.15 K

Studies of the Effect of Urea on PEG-4000 Polymer–Water Interactions at 298.15 K

Temperature-Dependent Implicit-Solvent Model of Polyethylene Glycol in Aqueous Solution

Dynamic tensile and shear storage moduli of PEG/silica‐polymorph composites

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