Intrinsic Viscosity of Polymers: General Theory Based on a Partially Permeable Sphere Model

Lu, Yuyuan; An, Lijia; Wang, Zhen‐Gang

doi:10.1021/ma400872s

Cited by 75 publications

(44 citation statements)

References 76 publications

(172 reference statements)

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“…This behavior differs from linear polymers because, on these structures, the intrinsic viscosity increases continuously with the molecular mass. The low viscosity is an advantageous property because the preparation of the dendrimer-drug complex becomes easier, and the immediate release of drugs is facilitated [64,69].…”

Section: Low Viscositymentioning

confidence: 99%

Dendrimers as Pharmaceutical Excipients: Synthesis, Properties, Toxicity and Biomedical Applications

2019

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The European Medicines Agency (EMA) and the Current Good Manufacturing Practices (cGMP) in the United States of America, define excipient as the constituents of the pharmaceutical form other than the active ingredient, i.e., any component that is intended to furnish pharmacological activity. Although dendrimers do not have a pharmacopoeia monograph and, therefore, cannot be recognized as a pharmaceutical excipient, these nanostructures have received enormous attention from researchers. Due to their unique properties, like the nanoscale uniform size, a high degree of branching, polyvalency, aqueous solubility, internal cavities, and biocompatibility, dendrimers are ideal as active excipients, enhancing the solubility of poorly water-soluble drugs. The fact that the dendrimer’s properties are controllable during their synthesis render them promising agents for drug-delivery applications in several pharmaceutical formulations. Additionally, dendrimers can be used for reducing the drug toxicity and for the enhancement of the drug efficacy. This review aims to discuss the properties that turn dendrimers into pharmaceutical excipients and their potential applications in the pharmaceutical and biomedical fields.

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Section: Low Viscositymentioning

confidence: 99%

Dendrimers as Pharmaceutical Excipients: Synthesis, Properties, Toxicity and Biomedical Applications

2019

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“…For instance, direct Brownian dynamics simulations taking into account the long‐range hydrodynamic interactions are still computationally demanding for the chain length considered in this work . Considerable progress has been made recently in the literature which allows calculations of the intrinsic viscosity and the translational diffusion coefficient from equilibrium polymer conformations sampled by Monte Carlo or free‐draining Langevin dynamics simulations. In our understanding, those calculations require a substantial amount of work and deserve a separate study.…”

Section: Sec‐mode Equilibrium Partition Coefficientmentioning

confidence: 99%

Radius of Gyration, Mean Span, and Geometric Shrinking Factors of Bridged Polycyclic Ring Polymers

Zhu

Wang

et al. 2016

Macromol. Theory Simul.

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This study concerns the equilibrium geometric properties of a family of cyclic chains, referred to as the “bridged polycyclic rings,” which have f flexible subchains bridging two common branch points. By increasing the number of bridges, f, this family encompasses the usual linear chain (f = 1), monocyclic ring (f = 2), bicyclic θ‐shaped polymer (f = 3), and multicyclic rings with increasing topological complexity. Results of their radius of gyration, mean span, and, consequently, geometric shrinking factors (also known as the g‐factors) are obtained by three approaches—the Gaussian chain theory, simulations based on the Kremer–Grest bead‐spring model, and a Flory‐type mean‐field approach. Using the confinement analysis from bulk structures method, the equilibrium partition coefficients (K) of several of those cyclic excluded volume chains in a cylindrical pore with inert surfaces are obtained, and the results fall onto a common curve on a graph of K versus the polymer‐to‐pore size ratio, using the mean span as the representative polymer size, in the range of K relevant to polymer separation in size exclusion chromatography (SEC) experiments. Applications of the results in predicting the SEC retention volume of such bridged polycyclic ring polymers are discussed in the framework of the equilibrium partition theory.

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“…The Monte Carlo technique generates the ensemble of conformations from which both hydrodynamic properties like the intrinsic viscosity [η] or the translational diffusion coefficient, D t , and conformational properties like the radius of gyration R g can be calculated. At this point, it must be mentioned that a theory to calculate the intrinsic viscosity of flexible polymers with any architecture has been published recently [25]. That theory, which predicts successfully some experimental data, is based on defining some phenomenological functions whereas our simulation methodology tries to be more general by using atomic features of the polymers to predict any solution property.…”

Section: Introductionmentioning

confidence: 99%

Multi-Scale Simulation of Hyperbranched Polymers

2015

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In a previous work, we described a multi-scale protocol for the simulation of the conformation and dynamics of macromolecules that was applied to dendrimer molecules proving its predictive capability by comparison with experimental data. That scheme is now employed in order to predict conformational properties (radius of gyration) and overall hydrodynamic properties (translational diffusion and intrinsic viscosity) of hyperbranched molecules in dilute solution. For that purpose, we use a very simple coarse-grained bead-and-spring model whose parameters are not adjusted against experimental properties but they are obtained from previous atomic-level (Langevin) simulations of small fragments of real hyperbranched polymers. In addition, we devise a method to generate structures with different degree of branching. The Monte Carlo simulation technique was used to generate the set conformations of the coarse-grained model. In spite of the difficulties of reproducing experimental data of highly polydisperse entities (in terms of both molecular weight and topology) without using adjustable parameters, the results of this paper show that the proposed methodology allows for qualitative predictions of the behavior of such complex systems and lead us to conclude that, after some improvement, acceptable quantitative predictions can be achieved.

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Intrinsic Viscosity of Polymers: General Theory Based on a Partially Permeable Sphere Model

Cited by 75 publications

References 76 publications

Dendrimers as Pharmaceutical Excipients: Synthesis, Properties, Toxicity and Biomedical Applications

Dendrimers as Pharmaceutical Excipients: Synthesis, Properties, Toxicity and Biomedical Applications

Radius of Gyration, Mean Span, and Geometric Shrinking Factors of Bridged Polycyclic Ring Polymers

Multi-Scale Simulation of Hyperbranched Polymers

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