Molecular dynamics simulation of poly(butyl)carbosilane dendrimer melts at 600 K

Шишкин, А Н; Markelov, Denis A.; Матвеев, В. В.

doi:10.1007/s11172-016-1266-6

Cited by 13 publications

(25 citation statements)

References 25 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Along with single dendrimers in dilute solutions [14,15,16,17,18,19,20,21,22,23], much attention is attracted nowadays to concentrated solutions and melts [24,25,26,27,28,29,30,31,32,33,34], where intermolecular interactions of dendrimer molecules are significant. It is expected that the tree-like molecular morphology of dendrimers would distinguish their behavior from that of conventional linear polymers.…”

Section: Introductionmentioning

confidence: 99%

“…In this respect, computer simulations are a powerful tool to elucidate the impact of the dendrimer structure on their unusual properties. In particular, computer simulation studies of polybutilcarbosilane dendrimers of various generations in bulk have recently been performed [33,34] to find the microscopic origin of the experimental observations of the liquid-to-solid transition in these systems. An atomistic model developed in [34] has provided a rather good agreement of the simulation results with the available experimental data; in particular, on a weak dependence of the melt density on dendrimer generation, the values of the thermal expansion coefficients and self-diffusion coefficients, as well as the heat capacity at the plateau region, near room temperature.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

A Comparative Study of Intramolecular Mobility of Single Siloxane and Carbosilane Dendrimers via Molecular Dynamics Simulations

et al. 2018

View full text Add to dashboard Cite

A comparative analysis of intramolecular dynamics of four types of isolated dendrimers from the fourth to the seventh generations belonging to the siloxane and carbosilane families, differing in spacer length, core functionality, and the type of chemical bonds, has been performed via atomic molecular dynamics simulations. The average radial and angular positions of all Si branching atoms of various topological layers within the dendrimer interior, as well as their variations, have been calculated, and the distributions of the relaxation times of their radial and angular motions have been found. It has been shown that the dendrons of all the dendrimers elongate from the center and decrease in a solid angle with an increasing generation number. The characteristic relaxation times of both angular and radial motions of Si atoms are of the order of a few nanoseconds, and they increase with an increasing generation number and decrease with temperature, with the angular relaxation times being larger than the radial ones. The relaxation times in the carbosilanes are larger than those in the siloxanes. The rotational angle dynamics of the carbosilane dendrimers show that the chain bending is mainly realized via trans-gauche transitions in the Si branching bonds.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A Comparative Study of Intramolecular Mobility of Single Siloxane and Carbosilane Dendrimers via Molecular Dynamics Simulations

et al. 2018

View full text Add to dashboard Cite

show abstract

“… 18 to conclude that high generation carbosilane dendrimers formed a supramolecular structure through a physical network of intermolecular contacts. The presence of physical entanglements was supported by atomistic molecular dynamics simulations of dendrimer melts in recent theoretical studies 30 , 31 .…”

Section: Introductionmentioning

confidence: 82%

“…Authors of work 31 suppose that high density regions lead to entanglements between dendrimers. An alternative hypothesis 30 is that intermolecular cavities grow with increasing G due to the increase of the dendrimer size and the decrease in the penetration of macromolecules into each other. These factors may lead to the formation of a compact structure that minimizes free space in such systems 32 .…”

Section: Introductionmentioning

confidence: 99%

Investigation of Melts of Polybutylcarbosilane Dendrimers by 1H NMR Spectroscopy

Матвеев

Markelov

Dvinskikh

et al. 2017

Sci Rep

View full text Add to dashboard Cite

Melts of polybutylcarbosilane (PBC) dendrimers from third (G3) up to sixth (G6) generations are investigated by 1H NMR spectroscopy in a wide temperature range up to 493 K. At room temperature, NMR spectra of G3-G5 dendrimers exhibit resolved, solution-like spectra (“liquid” phase). In contrast, the spectrum of the G6 dendrimer is characterized by a single unresolved broad line at whole temperature range, which supports the presence of an anomalous phase state of G6 at temperatures higher than glass transition temperature. For the first time, an unexpected transition of G5 dendrimer from a molecular liquid state to an anomalous state/phase upon temperature increase has been detected using NMR data. Specifically, an additional wide background line appears in the G5 spectrum above 473 K, and this line corresponds to a G5 state characterized by restricted molecular mobility, i.e., a state similar to the “anomalous” phase of G6 melt. The fraction of the G5 dendrimers in “anomalous” phase at 493 K is approximately 40%. Analysis of the spectral shapes suggests that changes in the G5 dendrimers are reversible with temperature.

show abstract

“…In the past few years, an interest in the study of these dendrimers in bulk has been increasing [ 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 , 35 , 36 , 37 , 38 ]. Research was carried out both by experimental methods and by computer simulations.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of Silicon-Containing Dendrimers: Effects of Chemical Composition, Structure, and Generation Number

et al. 2021

View full text Add to dashboard Cite

We studied the conformational behavior of silicon-containing dendrimers during their adsorption onto a flat impenetrable surface by molecular dynamics (MD) simulations. Four homologous series of dendrimers from the 4th up to the 7th generations were modeled, namely, two types of carbosilane dendrimers differing by the functionality of the core Si atom and two types of siloxane dendrimers with different lengths of the spacers. Comparative analysis of the fractions of adsorbed atoms belonging to various structural layers within dendrimers as well as density profiles allowed us to elucidate not only some general trends but also the effects determined by dendrimer specificity. In particular, it was found that in contrast to the carbosilane dendrimers interacting with the adsorbing surface mainly by their peripheral layers, the siloxane dendrimers with the longer –O–Si(CH3)2–O spacers expose atoms from their interior to the surface spreading out on it. These findings are important for the design of functional materials on the basis of silicon-containing dendrimers.

show abstract

Molecular dynamics simulation of poly(butyl)carbosilane dendrimer melts at 600 K

Cited by 13 publications

References 25 publications

A Comparative Study of Intramolecular Mobility of Single Siloxane and Carbosilane Dendrimers via Molecular Dynamics Simulations

A Comparative Study of Intramolecular Mobility of Single Siloxane and Carbosilane Dendrimers via Molecular Dynamics Simulations

Investigation of Melts of Polybutylcarbosilane Dendrimers by 1H NMR Spectroscopy

Adsorption of Silicon-Containing Dendrimers: Effects of Chemical Composition, Structure, and Generation Number

Contact Info

Product

Resources

About