Estimation of solvent diffusion coefficient in amorphous polymers using the Sanchez–Lacombe equation-of-state

Wang, Baoguo; Lv, Hongling; Yang, Jichu

doi:10.1016/j.ces.2006.10.020

Cited by 26 publications

(24 citation statements)

References 40 publications

(50 reference statements)

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“…14 Compared with the previous work, 3,4,[10][11][12] this model can predict solvent diffusion coefficients using the polymer chemical structures as the input, and the requirement of polymer measurement data can be avoided. It is quite common that the required measurement data in the previous work are not readily available for some polymers, especially for some novel polymers which may not even be synthesized at present.…”

Section: Methodsmentioning

confidence: 99%

“…[1][2][3][4] Following the previous consideration, 11,12 the free volume provided by polymer for solvent diffusion,V V FH2 =, can be regarded as an alternate portion in the Williams-Landel-Ferry (WLF) equation:V…”

Section: Methodsmentioning

confidence: 99%

“…Therefore, this kind of diffusion coefficnet offers a reliable way to evaluate the predictive method for estimating polymer free volume, and it is more convincing than the mutual-diffusion coefficient used before. 11,12 RESULTS AND DISCUSSION The solvent diffusion coefficients for several polymer-solvent systems were calculated and compared with published experimental data, using this model and the Vrentas-Duda model. The parameters of solvent and polymer used in the calculation were given in Tables I-IV.…”

Section: Methodsmentioning

confidence: 99%

“…In order to determine the fractional free volume, it is assumed that the viscoelastic behavior at atmospheric pressure undergoes an equilibrium isobaric expansion process, as presented elsewhere 12,15 …”

Section: Methodsmentioning

confidence: 99%

“…4,10 However, due to the lack of viscosity data in the literature, the available free-volume parameters are still insufficient especially for polymers, the physical properties of which are more complicated and uncertain than those of solvents. In recent papers, 11,12 equations-of-state (EOSs) have been introduced to estimate the free volume of polymer, and the complicated process of measuring polymer viscoelasticity has been avoided. However, it still suffers from the limitation that the characteristic parameters of the polymers summarized in the literature are also limited, which obviously restricts the application of the diffusion model.…”

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A Group Contribution-Based Model to Predict Organic Solvent Diffusivities in Amorphous Rubbery Polymers

Wang

Yang

2007

Polym J

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ABSTRACT:A modified free-volume model was developed to predict solvent diffusion coefficients in amorphous rubbery polymers, with the introduction of the Sanchez-Lacombe equation-of-state (EOS) into the free-volume theory. The characteristic parameters of the EOS are the only introduced parameters, and they can be determined with the knowledge of polymer structural units. Since all of the parameters with respect to the polymer can be determined by the group contribution method, this model provides feasibility to correlate the solvent diffusivities with polymer structures, without the knowledge of any diffusion or viscoelastic data. The calculations of infinite dilution diffusion coefficients and solvent self-diffusion coefficients for seven kinds of organic solvents in seven kinds of polymers were generally consistent with the published experimental results. The diffusion phenomena of organic solvents in polymers play an important role in many industrial processes, such as polymer processing and drying of solvent coated polymer films. More particularly, estimation of solvent diffusivities is one of the key factors to develop a design methodology for polymeric membrane based organic mixture separation, such as pervaporation (PV) and vapor permeation (VP).During the past 50 years, the free-volume theory, especially the one developed by Vrentas and Duda, has served as the main basis for the description of transport properties in polymer solutions.1-10 The distinct characteristic of this representative model is that there are no adjustable constants and most parameters can be obtained from pure component data. According to this model, the free volume is the controlling factor for solvent jumping in an amorphous rubbery polymer, and the free-volume parameters of some common solvents and polymers have been published, using the viscosity-temperature data.4,10 However, due to the lack of viscosity data in the literature, the available free-volume parameters are still insufficient especially for polymers, the physical properties of which are more complicated and uncertain than those of solvents. In recent papers, 11,12 equations-of-state (EOSs) have been introduced to estimate the free volume of polymer, and the complicated process of measuring polymer viscoelasticity has been avoided. However, it still suffers from the limitation that the characteristic parameters of the polymers summarized in the literature are also limited, which obviously restricts the application of the diffusion model. In addition, predictions of infinite dilution diffusion coefficient, which can provide convincing examination of the reliability of the modified model, are not given. In order to remove these shortcomings, the present work will predict the solvent diffusivities in polymers from group contribution method, using the chemical formula of polymer structural units as input. EXPERIMENTALAccording to the free-volume model established by Vrentas and Duda, 4,10 for an amorphous rubbery polymer-solvent system, the solvent self-diffusion coeffic...

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

mentioning

confidence: 99%

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A Group Contribution-Based Model to Predict Organic Solvent Diffusivities in Amorphous Rubbery Polymers

Wang

Yang

2007

Polym J

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Transport and electrical properties of natural rubber/nitrile rubber blend composites reinforced with multiwalled carbon nanotube and modified nano zinc oxide

Thomas¹,

Thomas

Mathew

et al. 2013

Polymer Composites

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As a surface modified zinc oxide, stearic acid‐coated nano zinc oxide (ZOS) has been prepared by sol‐gel method and was used along with N‐benzylimine aminothioformamide‐N‐cyclohexyl benzthiazyl sulfonamide binary accelerator system, multiwalled carbon nanotube (MWCNT) and sulfur for vulcanizing 20/80 natural rubber/nitrile rubber (NR/NBR) blend. Different formulations have been prepared by using 1–7 phr of MWCNT. Solvent transport and electrical properties of the rubber compounds have been investigated. The equilibrium solvent uptake (Q∞) decreased with increase in concentration of the filler due to the decrease in the free volume and the increase in tortuousity. The conductivities of the vulcanizates increased with increase in the dosage of MWCNT from 1 phr in NBCNT1 to 7 phr in NBCNT4 indicating the formation of percolating network of MWCNTs in the NBR/NR matrix. POLYM. COMPOS., 35:956–963, 2014. © 2013 Society of Plastics Engineers

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Self‐diffusion of small molecules into rubbery polymers: A lattice free‐volume theory

Costa

Storti

2010

J Polym Sci B Polym Phys

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In the framework of the free-volume (FV) theory, a new equation was derived for the evaluation of self-diffusion coefficients of small molecules in polymers above the mixture glass transition temperature. The derivation of the equation turned out to be straightforward once the equivalence between the free volume and the unoccupied volume given by thermodynamic lattice theories is assumed. A parameter evaluation scheme is proposed, which is substantially simpler compared with the conventional Vrentas-Duda approach, even without losing generality. The key assumption is discussed, and its consistency is verified from a numerical viewpoint. A comparison with experimental solvent self-diffusion coefficients for several solvent/polymer binary systems con-firmed that the proposed theory presents good correlative ability over wide temperature and composition ranges. Moreover, the introduced thermodynamic foundation allows one to easily include the pressure effect too. In the frame of the proposed lattice free volume theory, the sizes of the polymer jumping units decrease with temperature and increase with pressure. Such behavior converges with theoretical expectations and opens the way for a predictive FV theory. V C 2010 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 48: [529][530][531][532][533][534][535][536][537][538][539][540] 2010

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Estimation of solvent diffusion coefficient in amorphous polymers using the Sanchez–Lacombe equation-of-state

Cited by 26 publications

References 40 publications

A Group Contribution-Based Model to Predict Organic Solvent Diffusivities in Amorphous Rubbery Polymers

A Group Contribution-Based Model to Predict Organic Solvent Diffusivities in Amorphous Rubbery Polymers

Transport and electrical properties of natural rubber/nitrile rubber blend composites reinforced with multiwalled carbon nanotube and modified nano zinc oxide

Self‐diffusion of small molecules into rubbery polymers: A lattice free‐volume theory

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