02142nas a2200205 4500008004100000022001400041245012900055210006900184260008600253300001400339490000700353520131100360653002101671653002701692653002101719653001801740100002401758700002301782856013101805 2008 eng d a0022-234800aMonte carlo simulations of chain dimensions and conformational properties of various poly(n-alkyl methacrylates) in solution0 aMonte carlo simulations of chain dimensions and conformational p a325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USAbTAYLOR & FRANCIS INCcOCT a1075-10860 v473 a

Rotational Isomeric State (RIS) Metropolis Monte Carlo (RMMC) simulations of the conformational properties and chain dimensions of a series of chemically different poly(n-alkyl methacrylates) including poly(methyl methacrylate), poly(n-butyl methacrylate), poly(n-hexyl methacrylate), and poly(phenyl methacrylate), in the theta state were investigated, and (r(2)/M)(1/2), (s(2)/M)(1/2) and C(n) were calculated and compared in order to obtain fundamental understanding of the influence of the chemical structure. Simulations were conducted for different molecular weights. Results obtained from the simulations are compared with experimentally obtained dimensions in the literature using the Mark-Houwink relationship as well as, in some cases, data available from direct determinations in theta solvents. Good agreement between simulation and experimental data was obtained. The backbone conformation is predominantly trans in these polymers. Increase in bulkiness and rigidity of the substituting acrylate side group results in an increase in trans and a decrease in gauche backbone conformer population. In the case of rotatable bonds in the side-group structure, increase in rigidity of the side group leads to a decrease in the trans population, although this effect is not uniformly observed.

10achain dimensions10aMonte Carlo simulation10apolymethacrylate10atheta solvent1 aKaryappa, Rahul, B.1 aNatarajan, Upendra uhttp://library.ncl.res.in/content/monte-carlo-simulations-chain-dimensions-and-conformational-properties-various-polyn-alkyl-001693nas a2200217 4500008004100000022001400041245007100055210006900126260007600195300001400271490000700285520093700292653001401229653001601243653002701259100002301286700002101309700002301330700002101353856010101374 2008 eng d a0887-626600aSelf-diffusion coefficient of ring polymers in semidilute solution0 aSelfdiffusion coefficient of ring polymers in semidilute solutio aCOMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USAbWILEY-BLACKWELLcNOV a2370-23790 v463 a

In a topologically constraining environment the size of a flexible nonconcatenated ring polymer (macrocycles) and its dynamics are known to differ from that of linear polymers. Hence, the diffusion coefficient of ring polymers can be expected to be different from linear chains. We present here scaling arguments for the concentration and molecular weight dependence of self-diffusion coefficient of ring polymers in semidilute solutions, and show that contrary to expectations these scaling relations are identical to what is known for linear polymers. At higher concentrations excluded volume interactions arising from possibilities of segmental overlap can become effective for large ring polymers. In this regime the diffusion coefficient of large ring polymers shows a relatively weaker dependence on concentration and molecular weight. (C) 2008 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 46: 2370-2379, 2008

10aDiffusion10aMacrocycles10aMonte Carlo simulation1 aIyer, Balaj, V. S.1 aShanbhag, Sachin1 aJuvekar, Vinay, A.1 aLele, Ashish, K. uhttp://library.ncl.res.in/content/self-diffusion-coefficient-ring-polymers-semidilute-solution-001528nas a2200217 4500008004100000022001400041245010200055210006900157260006700226300001400293490000800307520070200315653002101017653001801038653002701056653003601083653001801119100002401137700002301161856012601184 2012 eng d a0021-899500aMolecular simulations of the conformational properties of atactic poly(2-ethylbutyl methacrylate)0 aMolecular simulations of the conformational properties of atacti a111 RIVER ST, HOBOKEN 07030-5774, NJ USAbWILEY-BLACKWELLcJUL a1586-15910 v1253 a

RIS Metropolis Monte Carlo (RMMC) simulations were used to determine the unperturbed theta-state chain dimensions of atactic stereoconfigurations of poly (2-ethylbutyl methacrylate) [PEBMA]. Root mean-squared end-to-end distance (< r(2)>(o)/M)(1/2) and characteristic ratio (Cn) were calculated along with the backbone torsion angle distribution. The simulated properties are in very good agreement with experimental results. The values of the PEBMA chain dimensions are in-between those corresponding ones for poly(n-butyl methacrylate) and poly (n-hexyl methacrylate) thereby showing the effect of branching in the side-chain. (c) 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012

10achain dimensions10aconformations10aMonte Carlo simulation10apoly(2-ethylbutyl methacrylate)10avinyl polymer1 aKaryappa, Rahul, B.1 aNatarajan, Upendra uhttp://library.ncl.res.in/content/molecular-simulations-conformational-properties-atactic-poly2-ethylbutyl-methacrylate-0