Gas Diffusion and Solubility in Poly(organophosphazenes): Results of Molecular Simulation Studies

Fried, Joel

doi:10.1007/s10904-006-9059-2

Cited by 29 publications

(1 citation statement)

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“…About 20 years ago, some studies demonstrated that a modified CHARMm [ 68 , 70 , 71 ], AMBER [ 72 ], or DREIDING [ 73 ] force field can reproduce the geometrical parameters (bond lengths, valence, and torsional angles) in polyphosphazenes with almost 20 repeat unit chains. The COMPASS force field was used since 1998 by Fried et al [ 74 , 75 , 76 , 77 , 78 ] to consider also the condensed-phase properties such as the glass transition temperature, diffusion coefficients, and density. In more recent years, Kroger and Fried focused their attention on polyphosphazenes for biomedical applications [ 79 ].…”

Section: Synthesis and Characterizationsmentioning

confidence: 99%

Cyclo- and Polyphosphazenes for Biomedical Applications

et al. 2022

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Cyclic and polyphosphazenes are extremely interesting and versatile substrates characterized by the presence of -P=N- repeating units. The chlorine atoms on the P atoms in the starting materials can be easily substituted with a variety of organic substituents, thus giving rise to a huge number of new materials for industrial applications. Their properties can be designed considering the number of repetitive units and the nature of the substituent groups, opening up to a number of peculiar properties, including the ability to give rise to supramolecular arrangements. We focused our attention on the extensive scientific literature concerning their biomedical applications: as antimicrobial agents in drug delivery, as immunoadjuvants in tissue engineering, in innovative anticancer therapies, and treatments for cardiovascular diseases. The promising perspectives for their biomedical use rise from the opportunity to combine the benefits of the inorganic backbone and the wide variety of organic side groups that can lead to the formation of nanoparticles, polymersomes, or scaffolds for cell proliferation. In this review, some aspects of the preparation of phosphazene-based systems and their characterization, together with some of the most relevant chemical strategies to obtain biomaterials, have been described.

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Section: Synthesis and Characterizationsmentioning

confidence: 99%

Cyclo- and Polyphosphazenes for Biomedical Applications

et al. 2022

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Computational simulations of hydrolysis of phosphazene oligomer utilizing atom‐centered density matrix propagation

Kroger

Fried

Skelton

2012

Int J of Quantum Chemistry

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Density functional theory (DFT) calculations, including the ab initio molecular dynamics method, atom‐centered density matrix propagation (ADMP), were used to investigate the hydrolysis reaction of a dichlorophosphazene trimer. The model trimer, intermediate structures and the product of the first step of hydrolysis, were optimized using DFT with the B3LYP density functional, followed by a 600 fs ADMP simulation. Natural bond order analysis (NBO) was used to determine atomic charges and occupancy of the bond orbitals and the lone pair orbitals of the molecule at various points along the simulation pathway. The simulation successfully shows dissociation of the trimer backbone into two distinct product molecules, shown through both increasing separation of the product units and through the more thorough NBO analysis of the bond orbitals. © 2012 Wiley Periodicals, Inc.

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