Relating Materials Properties to Structure with MATPROP Software

David, D. J.; Misra, A. K.

doi:10.1201/9781420031669

Cited by 21 publications

(26 citation statements)

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“…The simulated density is lower than the measured density (0.9 g/cm 3 ) of semi-crystalline polyethylene samples because pure amorphous polymer materials are difficult to prepare in experiment, 1,19 but very close to the density 0.79 g/cm 3 obtained from quenching the polymer melt samples. 19 Such a density 0.76 g/cm 3 yields an effective cross sectional area of 24.66 Å 2 for a single polyethylene chain.…”

Section: Iib Nemd Simulation For Thermal Conductivitymentioning

confidence: 69%

“…Figure 2 shows the thermal conductivity of single extended polymer chains of various polymers as a function of the number of segments, i.e., the length of polymer chains. In general, the thermal dx dT / conductivity of single extended polymer chains is 1-2 orders of magnitude higher than that of their bulk counterparts 1 , 0.1-1 W/mK. When the number of segments (or the chain length) increases, the thermal conductivity of all types of simulated polymer chains increases.…”

Section: Results and Disscusionsmentioning

confidence: 99%

“…Polymer materials are generally regarded as thermal insulator because they have a universally low thermal conductivity of 0.1-1 W/mK at room temperature, 1 which is 2-3 orders of magnitude lower than their inorganic counterparts. One of the main reasons for the low thermal conductivity is that the polymer chains are randomly coiled in bulk polymers, as shown in Fig.…”

Section: Introductionmentioning

confidence: 99%

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Length-dependent thermal conductivity of single extended polymer chains

2012

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The low thermal conductivity of polymers will be one of the major roadblocks for the polymerbased microelectronics and macroelectronics due to the limited heat spreading capability. Despite that the thermal conductivity of bulk polymers is usually low, a single extended polymer chain could have very high thermal conductivity. In this paper, we present atomistic simulation studies on the phonon transport in single extended polymer chains of various polymers as a function of polymer chain length.

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Section: Iib Nemd Simulation For Thermal Conductivitymentioning

confidence: 69%

Section: Results and Disscusionsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Length-dependent thermal conductivity of single extended polymer chains

2012

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“…As a simple approximation, we consider the highly symmetrical C 60 + cage as an isotropic sphere. Then, the vdW interaction energy between a single He atom and the C 60 + cage can be estimated as313233…”

Section: Methodsmentioning

confidence: 99%

Atomically resolved phase transition of fullerene cations solvated in helium droplets

et al. 2016

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Helium has a unique phase diagram and below 25 bar it does not form a solid even at the lowest temperatures. Electrostriction leads to the formation of a solid layer of helium around charged impurities at much lower pressures in liquid and superfluid helium. These so-called ‘Atkins snowballs' have been investigated for several simple ions. Here we form HenC60+ complexes with n exceeding 100 via electron ionization of helium nanodroplets doped with C60. Photofragmentation of these complexes is measured by merging a tunable narrow-bandwidth laser beam with the ions. A switch from red- to blueshift of the absorption frequency of HenC60+ on addition of He atoms at n=32 is associated with a phase transition in the attached helium layer from solid to partly liquid (melting of the Atkins snowball). Elaborate molecular dynamics simulations using a realistic force field and including quantum effects support this interpretation.

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“…The enthalpies of hot crystallization peaks were similar for the two samples, whereas the charged polymer had a higher cold crystallization enthalpy. The melting enthalpies of the two samples were quite similar (8.6 and 8.7 kJ/mol for the uncharged and charged samples, respectively) and allowed an estimation of the crystallinity close to 33% by consideration of the group contribution theory 31. The indicated melting enthalpy was higher than the value corresponding to the addition of the cold and hot crystallization enthalpies.…”

Section: Resultsmentioning

confidence: 71%

Microspheres of new alternating copolyesters derived from glycolic acid units for controlled drug release

Martínez-Palau

Franco

Puiggalı́

2008

J of Applied Polymer Sci

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Two new copolyesters consisting of an alternating disposition of glycolic acid units and 4-hydroxybutyric or 6-hydroxyhexanoic units were assayed in the form of microspheres as drug delivery systems. Despite their similar chemical constitutions, great differences in properties such as the melting point and glasstransition temperature were found between the two polymers. Microspheres could be successfully prepared by the oil/water emulsification/solvent evaporation method and revealed different morphological features depending on the polymer matrix. The encapsulation and release of triclosan in a cell medium and in a Sö rensen solution were evaluated. The release profiles, which were clearly different in both polymers when the hydrophobic cell medium was employed, indicated that the release reached an asymptotic value that was always lower than the maximum release expected for the drug loading. No significant degradation occurred during drug release. The charged microspheres of both polymers were highly crystalline, and the incorporation of drug particles into the polymer crystalline domains was feasible. No trace of single triclosan crystals was found in differential scanning calorimetry or X-ray synchrotron experiments.

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Relating Materials Properties to Structure with MATPROP Software

Cited by 21 publications

References 0 publications

Length-dependent thermal conductivity of single extended polymer chains

Length-dependent thermal conductivity of single extended polymer chains

Atomically resolved phase transition of fullerene cations solvated in helium droplets

Microspheres of new alternating copolyesters derived from glycolic acid units for controlled drug release

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