Matches in SemOpenAlex for { <https://semopenalex.org/work/W2328747504> ?p ?o ?g. }
- W2328747504 endingPage "12965" @default.
- W2328747504 startingPage "12953" @default.
- W2328747504 abstract "The highly charged, conjugated polymer poly[p-{2,5-bis(3-propoxysulfonicacidsodiumsalt)}phenylene]ethynylene (PPES) has been shown to wrap single-wall carbon nanotubes (SWNTs), adopting a robust helical superstructure. Surprisingly, PPES adopts a helical rather than a linear conformation when adhered to SWNTs. The complexes formed by PPES and related polymers upon helical wrapping of a SWNT are investigated using atomistic molecular dynamics (MD) simulations in the presence and absence of aqueous solvent. In simulations of the PPES/SWNT system in an aqueous environment, PPES spontaneously takes on a helical conformation. A potential of mean force, ΔA(ξ), is calculated as a function of ξ, the component of the end-to-end vector of the polymer chain projected on the SWNT axis; ξ is a monotonic function of the polymer’s helical pitch. ΔA(ξ) provides a means to quantify the relative free energies of helical conformations of the polymer when wrapped about the SWNT. The aqueous system possesses a global minimum in ΔA(ξ) at the experimentally observed value of the helical pitch. The presence of this minimum is associated with preferred side chain conformations, where the side chains adopt conformations that provide van der Waals contact between the tubes and the aliphatic components of the side chains, while exposing the anionic sulfonates for aqueous solvation. The simulations provide a free energy estimate of a 0.2 kcal/mol/monomer preference for the helical over the linear conformation of the PPES/SWNT system in an aqueous environment." @default.
- W2328747504 created "2016-06-24" @default.
- W2328747504 creator A5030959205 @default.
- W2328747504 creator A5050803988 @default.
- W2328747504 creator A5055312018 @default.
- W2328747504 creator A5076007279 @default.
- W2328747504 creator A5081076220 @default.
- W2328747504 creator A5089647566 @default.
- W2328747504 date "2013-08-14" @default.
- W2328747504 modified "2023-09-26" @default.
- W2328747504 title "Origins of the Helical Wrapping of Phenyleneethynylene Polymers about Single-Walled Carbon Nanotubes" @default.
- W2328747504 cites W1646294624 @default.
- W2328747504 cites W1678777510 @default.
- W2328747504 cites W1969704615 @default.
- W2328747504 cites W1973751911 @default.
- W2328747504 cites W1976499671 @default.
- W2328747504 cites W1977169968 @default.
- W2328747504 cites W1983390360 @default.
- W2328747504 cites W1984233626 @default.
- W2328747504 cites W1986169811 @default.
- W2328747504 cites W1986263152 @default.
- W2328747504 cites W1987526262 @default.
- W2328747504 cites W1988486335 @default.
- W2328747504 cites W1989619933 @default.
- W2328747504 cites W1989856919 @default.
- W2328747504 cites W1989992848 @default.
- W2328747504 cites W1990978879 @default.
- W2328747504 cites W1997262030 @default.
- W2328747504 cites W1998179757 @default.
- W2328747504 cites W2001404064 @default.
- W2328747504 cites W2001900040 @default.
- W2328747504 cites W2003391122 @default.
- W2328747504 cites W2012063542 @default.
- W2328747504 cites W2014574246 @default.
- W2328747504 cites W2018034822 @default.
- W2328747504 cites W2018465482 @default.
- W2328747504 cites W2019276266 @default.
- W2328747504 cites W2019637120 @default.
- W2328747504 cites W2021162631 @default.
- W2328747504 cites W2023878591 @default.
- W2328747504 cites W2024691337 @default.
- W2328747504 cites W2027408247 @default.
- W2328747504 cites W2027822730 @default.
- W2328747504 cites W2027945440 @default.
- W2328747504 cites W2029667189 @default.
- W2328747504 cites W2031412167 @default.
- W2328747504 cites W2033941497 @default.
- W2328747504 cites W2034374961 @default.
- W2328747504 cites W2035349664 @default.
- W2328747504 cites W2038758364 @default.
- W2328747504 cites W2041021749 @default.
- W2328747504 cites W2042584758 @default.
- W2328747504 cites W2043594835 @default.
- W2328747504 cites W2044254784 @default.
- W2328747504 cites W2046500362 @default.
- W2328747504 cites W2046715641 @default.
- W2328747504 cites W2047051273 @default.
- W2328747504 cites W2052215417 @default.
- W2328747504 cites W2059276307 @default.
- W2328747504 cites W2059497049 @default.
- W2328747504 cites W2061317557 @default.
- W2328747504 cites W2063219977 @default.
- W2328747504 cites W2065614928 @default.
- W2328747504 cites W2067174909 @default.
- W2328747504 cites W2068458244 @default.
- W2328747504 cites W2072074688 @default.
- W2328747504 cites W2074748008 @default.
- W2328747504 cites W2075499557 @default.
- W2328747504 cites W2078629389 @default.
- W2328747504 cites W2082642982 @default.
- W2328747504 cites W2085720644 @default.
- W2328747504 cites W2086111409 @default.
- W2328747504 cites W2088873213 @default.
- W2328747504 cites W2092301242 @default.
- W2328747504 cites W2094834535 @default.
- W2328747504 cites W2094963548 @default.
- W2328747504 cites W2095121291 @default.
- W2328747504 cites W2099193070 @default.
- W2328747504 cites W2106140689 @default.
- W2328747504 cites W2113788261 @default.
- W2328747504 cites W2127841706 @default.
- W2328747504 cites W2129974955 @default.
- W2328747504 cites W2133673913 @default.
- W2328747504 cites W2135331413 @default.
- W2328747504 cites W2139227696 @default.
- W2328747504 cites W2139885564 @default.
- W2328747504 cites W2141605195 @default.
- W2328747504 cites W2146130198 @default.
- W2328747504 cites W2150981663 @default.
- W2328747504 cites W2158476854 @default.
- W2328747504 cites W2158994566 @default.
- W2328747504 cites W2168442336 @default.
- W2328747504 cites W2316503324 @default.
- W2328747504 cites W2316648814 @default.
- W2328747504 cites W2320095430 @default.
- W2328747504 cites W2320201749 @default.
- W2328747504 cites W2321274173 @default.
- W2328747504 cites W2327450953 @default.