PVC Additives

Wypych, George

doi:10.1016/b978-1-927885-63-5.50006-9

Cited by 12 publications

(16 citation statements)

References 102 publications

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“…Results for pure PVC and different PVC–plasticizer mixtures are shown in Figure for 300 K, which is below the T g of all cases. Experiments report the Young’s modulus of pure PVC ranges from 1.0 to 4.0 GPa. ,− Our MD result falls well within this range. The agreement is excellent especially considering that the simulation strain rate is higher than that of typical experiments, which rarely goes beyond O (10 3 ) s –1 .…”

Section: Results and Discussionsupporting

confidence: 79%

An Atomistic Evaluation of the Compatibility and Plasticization Efficacy of Phthalates in Poly(vinyl chloride)

Panchal

Mafi

et al. 2018

Macromolecules

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Using full-atom molecular simulation, we report the first systematic investigation of common phthalate plasticizers for PVC. A multistep model generation and equilibration protocol are proposed for amorphous polymer−plasticizer mixtures, from which statistically robust prediction of materials properties is achieved. Plasticizer performance is evaluated with our molecular models, which considers both their plasticization efficacy and thermodynamic compatibility with the host polymer. Effects of the alkyl side chain configuration in these phthalates are systematically discussed. The results agree well with all known experimental observations. In addition to the size of the alkyl chains, their branching configuration is another factor affecting the phthalate compatibility with PVC. Relaxation of the alkyl side chains is found to be the limiting step in the diffusion of phthalates in PVC, making it a key design parameter for better migration resistance. With the addition of plasticizers, the dynamics of PVC backbones remain the same in the short-time relaxation process, but an earlier onset of the cooperative motion between molecules allows it to enter the long-time diffusive regime earlier. The main outcomes of this study include (1) a molecular modeling protocol validated with commonly used phthalates, which can be used to predict the performance of alternative plasticizers, and (2) molecular insight that can better inform the molecular design of new plasticizers. As a side outcome, we also report a nontrivial chain-length dependence of the cohesive energy and solubility parameter of long-chain polymers, which is an important consideration in the calculation of these quantities using molecular simulation.

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Section: Results and Discussionsupporting

confidence: 79%

An Atomistic Evaluation of the Compatibility and Plasticization Efficacy of Phthalates in Poly(vinyl chloride)

Panchal

Mafi

et al. 2018

Macromolecules

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“…The range from 40 PHR-100 PHR was selected based on the potential formulations with more commercial interest to the new plasticizers, according to the industry requirement. [53,54] The esters that generated stable films with good appearance (a preliminary indication of were selected for a standardized performance evaluation. Those PVC films were evaluated F I G U R E Sequence for obtaining the descriptors to evaluate the interaction between polyvinyl chloride (PVC) and plasticizers and plasticization from molecular simulation F I G U R E 4 Results the criterion interaction energy (ε), evaluated from data obtained with molecular simulation.…”

Section: Stage 2: Production Of Candidate Substances and Performance Testingmentioning

confidence: 99%

Chemical product design integrating MCDA: Performance prediction and human preferences modelling

et al. 2021

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Computation-based techniques and modelling of human knowledge and preferences by using multi-criteria decision aid (MCDA) methods are integrated in a multi-scale and multi-disciplinary approach for the chemical product and process design. The proposed methodology has four main stages: (a) construction of a molecular model for predicting product performance, (b) validation of product performance, (c) selection of alternatives integrating preferences of manufacturers and consumers, and (d) process optimization implementing MCDA methods. The methodology is oriented to find new products that can replace components of formulations, whose performance is already known. It was applied to an exploratory study about the use of glycerol as raw material to produce plasticizers for polyvinyl chloride (PVC), replacing 2-ethylhexyl phthalate (DEHP). The results of the case study and the proposed process design offer promising prospects regarding their application in other chemical products.

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“…It is classified as a self-distinguishing material (LOI of rigid PVC is approximately 44–49%) [ 12 ]. Through the possible application of significant amounts of plasticisers, it enables the obtaining of hard and soft variants, which considerably differ in terms of glass transition temperature and flexibility at a specific operating temperature [ 13 ].…”

Section: Introductionmentioning

confidence: 99%

A Brief Review of Poly(Vinyl Chloride) (PVC) Recycling

2022

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Bearing in mind the aspiration of the world economy to create as complete a closed loop of raw materials and energy as possible, it is important to know the individual links in such a system and to systematise the knowledge. Polymer materials, especially poly(vinyl chloride) (PVC), are considered harmful to the environment by a large part of society. The work presents a literature review on mechanical and feedstock recycling. The advantages and disadvantages of various recycling methods and their development perspectives are presented. The general characteristics of PVC are also described. In conclusion, it is stated that there are currently high recycling possibilities for PVC material and that intensive work is underway on the development of feedstock recycling. Based on the literature review, it was found that PVC certainly meets the requirements for materials involved in the circular economy.

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PVC Additives

Cited by 12 publications

References 102 publications

An Atomistic Evaluation of the Compatibility and Plasticization Efficacy of Phthalates in Poly(vinyl chloride)

An Atomistic Evaluation of the Compatibility and Plasticization Efficacy of Phthalates in Poly(vinyl chloride)

Chemical product design integrating MCDA: Performance prediction and human preferences modelling

A Brief Review of Poly(Vinyl Chloride) (PVC) Recycling

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