Analysis of the Miscibility of Polymer Blends Through Molecular Dynamics Simulations

Arenaza, Inger Martínez de; Meaurio, Emiliano; Sarasua, Jose‐Ramon

doi:10.5772/51327

Cited by 11 publications

(8 citation statements)

References 36 publications

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“…In order to further understand these phenomena, we also employed a molecular modeling technique. Molecular dynamics is a well-established method for investigating and screening polymers and polymer blend systems as indicated in numerous works [ 72 , 73 , 74 , 75 , 76 , 77 ]. There are, however, only a few works concerning molecular simulations of gelatin [ 57 , 78 , 79 ].…”

Section: Discussionmentioning

confidence: 99%

Functional Properties of Two-Component Hydrogel Systems Based on Gelatin and Polyvinyl Alcohol—Experimental Studies Supported by Computational Analysis

Labus

Radosiński

Kotowski

2021

IJMS

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The presented research is focused on an investigation of the effect of the addition of polyvinyl alcohol (PVA) to a gelatin-based hydrogel on the functional properties of the resulting material. The main purpose was to experimentally determine and compare the properties of hydrogels differing from the content of PVA in the blend. Subsequently, the utility of these matrices for the production of an immobilized invertase preparation with improved operational stability was examined. We also propose a useful computational tool to predict the properties of the final material depending on the proportions of both components in order to design the feature range of the hydrogel blend desired for a strictly specified immobilization system (of enzyme/carrier type). Based on experimental research, it was found that an increase in the PVA content in gelatin hydrogels contributes to obtaining materials with a visibly higher packaging density, degree of swelling, and water absorption capacity. In the case of hydrolytic degradation and compressive strength, the opposite tendency was observed. The functionality studies of gelatin and gelatin/PVA hydrogels for enzyme immobilization indicate the very promising potential of invertase entrapped in a gelatin/PVA hydrogel matrix as a stable biocatalyst for industrial use. The molecular modeling analysis performed in this work provides qualitative information about the tendencies of the macroscopic parameters observed with the increase in the PVA and insight into the chemical nature of these dependencies.

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Section: Discussionmentioning

confidence: 99%

Functional Properties of Two-Component Hydrogel Systems Based on Gelatin and Polyvinyl Alcohol—Experimental Studies Supported by Computational Analysis

Labus

Radosiński

Kotowski

2021

IJMS

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“…Arenaza et al, have been working on Molecular Dynamics Simulations to predict the properties of polymer materials, especially PLA [127]. The combination of this method with Flory-Huggins theory allows the analysis of polymer blends.…”

Section: Synthesis Of Blends Copolymers and Composites Using Pdllamentioning

confidence: 99%

Polymers Based on PLA from Synthesis Using D,L-Lactic Acid (or Racemic Lactide) and Some Biomedical Applications: A Short Review

et al. 2022

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Poly(lactic acid) (PLA) is an important polymer that is based on renewable biomass resources. Because of environmental issues, more renewable sources for polymers synthesis have been sought for industrial purposes. In this sense, cheaper monomers should be used to facilitate better utilization of less valuable chemicals and therefore granting more sustainable processes. Some points are raised about the need to study the total degradability of any PLA, which may require specific composting conditions (e.g., temperature, type of microorganism, adequate humidity and aerobic environment). Polymerization processes to produce PLA are presented with an emphasis on D,L-lactic acid (or rac-lactide) as the reactant monomer. The syntheses involving homogeneous and heterogeneous catalytic processes to produce poly(D,L-Lactic acid) (PDLLA) are also addressed. Additionally, the production of blends, copolymers, and composites with PDLLA are also presented exemplifying different preparation methods. Some general applications of these materials mostly dedicated to the biomedical area over the last 10–15 years will be pointed out.

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“…Poor compatibility mostly causes phase separation of rubber blends, especially at elevated temperatures, which would have an impact on the life span of rubber material products in service. Apart from experiments, molecular dynamics simulation is another valuable tool in the evaluation of the compatibility and the prediction of phase behaviors of polymer blends, particularly in case the polymers under consideration are not available [35]. Two rubbers with different polarities will form a so-called "sea island" structure in the rubber blend.…”

Section: Rubber Blending Technologymentioning

confidence: 99%

Research and Development of High-Performance High-Damping Rubber Materials for High-Damping Rubber Isolation Bearings: A Review

Chen

Song²,

Guan³

2022

Polymers

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At present, high-damping rubber materials, widely used in the field of engineering seismic isolation, generally have the problems such as narrow effective damping temperature range, low damping loss factor and strong temperature dependence, which lead to prominent dependence of temperature and load conditions of the isolation performance of high-damping rubber isolation bearings. Research and development of high-performance high-damping rubber materials with broad effective damping temperature range, high damping loss factor and weak temperature dependence are very urgent and necessary to ensure the safety of the seismic isolation of engineering structures. This paper mainly reviews the recent progress in the research and development of high-damping rubber materials using nitrile butadiene rubber (NBR), epoxidized natural rubber (ENR), ethylene propylene diene rubber (EPDM), butyl rubber (IIR), chlorinated butyl rubber (CIIR), and bromine butyl rubber (BIIR). This is followed by a review of vulcanization and filler reinforcement systems for the improvement of damping and mechanical properties of high-damping rubber materials. Finally, it further reviews the constitutive models describing the hyperelasticity and viscoelasticity of rubber materials. In view of this focus, four key issues are highlighted for the development of high-performance high-damping rubber materials used for high-damping rubber isolation bearings.

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Analysis of the Miscibility of Polymer Blends Through Molecular Dynamics Simulations

Cited by 11 publications

References 36 publications

Functional Properties of Two-Component Hydrogel Systems Based on Gelatin and Polyvinyl Alcohol—Experimental Studies Supported by Computational Analysis

Functional Properties of Two-Component Hydrogel Systems Based on Gelatin and Polyvinyl Alcohol—Experimental Studies Supported by Computational Analysis

Polymers Based on PLA from Synthesis Using D,L-Lactic Acid (or Racemic Lactide) and Some Biomedical Applications: A Short Review

Research and Development of High-Performance High-Damping Rubber Materials for High-Damping Rubber Isolation Bearings: A Review

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