A molecular dynamics simulation study of three polysulfones in dry and hydrated states

Marque, G.; Verdú, J.; Prunier, V.; Brown, David

doi:10.1002/polb.22117

Cited by 10 publications

(18 citation statements)

References 238 publications

(462 reference statements)

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“…In this case penetrant molecules cannot be absorbed quickly enough to be hindered from reaching deep into the polymer and the reaction takes place through its entire swollen bulk. This multi-scale model requires as input the diffusion coefficient of water and the diffusion coefficients of each polymer subfraction that constitute the current state of the diffusing medium atomistic modeling has been successfully used to predict diffusivity of small molecules into polymeric materials [12][13][14][15][16]. Knowledge-based modeling techniques can therefore provide a more systematic and efficient method to predict the evolution of biodegradable polymers over the course of degradation and thus would enhance the biodegradable drug eluting implant design process [10,17].…”

Section: Introductionmentioning

confidence: 99%

Atomistic modeling of water diffusion in hydrolytic biomaterials

et al. 2011

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One of the most promising applications of hydrolytically degrading biomaterials is their use as drug release carriers. These uses, however, require that the degradation and diffusion of drug are reliably predicted, which is complex to achieve through present experimental methods. Atomistic modeling can help in the knowledge-based design of degrading biomaterials with tuned drug delivery properties, giving insights on the small molecules diffusivity at intermediate states of the degradation process. We present here an atomistic-based approach to investigate the diffusion of water (through which hydrolytic degradation occurs) in degrading bulk models of poly(lactic acid) or PLA. We determine the water diffusion coefficient for different swelling states of the polymeric matrix (from almost dry to pure water) and for different degrees of degradation. We show that water diffusivity is highly influenced by the swelling degree, while little or not influenced by the degradation state. This approach, giving water diffusivity for different states of the matrix, can be combined with diffusion-reaction analytical methods in order to predict the degradation path on longer time scales. Furthermore, atomistic approach can be used to investigate diffusion of other relevant small molecules, eventually leading to the a priori knowledge of degradable biomaterials transport properties, helping the design of the drug delivery systems.

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Section: Introductionmentioning

confidence: 99%

Atomistic modeling of water diffusion in hydrolytic biomaterials

et al. 2011

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“…During the first stage, which corresponds to the first cycles, swelling is low. This type of behavior has been observed in several polymers among which are epoxides [38,39] and polysulfones [40]. The first stage (few cycles) is dominated by sample "filling" with no or little swelling.…”

Section: Volumetric Propertiesmentioning

confidence: 93%

Thermomechanical and hygroelastic properties of an epoxy system under humid and cold-warm cycling conditions

Yagoubi

Lubineau

Saghir

et al. 2014

Polymer Degradation and Stability

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is an open access repository that collects the work of Arts et Métiers ParisTech researchers and makes it freely available over the web where possible. a b s t r a c tIn this paper, we study the hygrothermal aging of an anhydride-cured epoxy under temperature and hygrometry conditions simulating those experienced by an aircraft in wet tropical or subtropical regions. Gravimetric and dimensional measurements were performed and they indicate that there are three stages in this aging process: the first one, corresponding to the early cycles can be called the "induction stage". The second stage of about 1000 cycles duration, could be named the "swelling stage", during which the volume increase is almost equal to the volume of the (liquid) water absorbed. Both the first and second stages are accompanied by modifications of the mechanical properties and the glass transition temperature. During the third ("equilibrium") stage, up to 3000 cycles, there is no significant change in the physical properties despite the continuous increase of water uptake. This can be explained by the fact that only physically sorbed water can influence physical properties.

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“…Marque et al [62] studied the swelling ratio of three distinct polysulfones for various activity values and tried to compare its values with various theoretical values. In certain cases, it seems that the system adopts a swelling ratio in order to maintain the packing density constant, i.e.…”

Section: Swellingmentioning

confidence: 99%

Humid Ageing of Organic Matrix Composites

Colin

Verdú

2013

Solid Mechanics and Its Applications

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In this chapter, several aspects of the ageing phenomena induced by water in organic matrix composites are examined, essentially from the physicochemical point of view. It is first important to recognize that there are two main categories of humid ageing. First there are physical processes, mainly linked to the stress state induced by matrix swelling and sometimes matrix plasticization. This kind of ageing can occur in matrices of relatively high hydrophilicity (affinity with water). Highly crosslinked amine cured epoxies are typical examples of this behavior. The second category of humid ageing involves a chemical reaction (hydrolysis) between the material and water. Unsaturated polyesters are typical examples of this category. They display a low to moderate hydrophilicity, swelling and plasticization have minor effects, but hydrolysis induces a deep polymer embrittlement and, eventually, osmotic cracking. Whatever the ageing mechanism, it needs the water to penetrate into the material and depends on the water concentration and its distribution in the sample thickness. This is the reason why the first and second sections are respectively dedicated to water solubility and diffusivity in matrices, interphases and composites. In each case, the elementary processes are distinguished, to examine the effects of temperature and stress state and to establish structure-property relationships. It is shown that, in most of these aspects, research remains largely open. The last section is devoted to hydrolysis, its kinetic modeling, including the case of diffusion controlled hydrolysis, and its consequences on polymer properties. Structure reactivity relationships are briefly presented. The very important case of osmotic cracking, which can be considered as a consequence of hydrolysis, is also examined.

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A molecular dynamics simulation study of three polysulfones in dry and hydrated states

Cited by 10 publications

References 238 publications

Atomistic modeling of water diffusion in hydrolytic biomaterials

Atomistic modeling of water diffusion in hydrolytic biomaterials

Thermomechanical and hygroelastic properties of an epoxy system under humid and cold-warm cycling conditions

Humid Ageing of Organic Matrix Composites

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