02143nas a2200205   4500008004100000022001400041245012900055210006900184260008600253300001400339490000700353520131100360653002101671653002701692653002101719653001801740100002401758700002301782856013201805       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<p>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.</p>10achain dimensions10aMonte Carlo simulation10apolymethacrylate10atheta solvent1 aKaryappa, Rahul, B.1 aNatarajan, Upendra  uhttps://library.ncl.res.in/content/monte-carlo-simulations-chain-dimensions-and-conformational-properties-various-polyn-alkyl-001529nas a2200217   4500008004100000022001400041245010200055210006900157260006700226300001400293490000800307520070200315653002101017653001801038653002701056653003601083653001801119100002401137700002301161856012701184       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<p>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 (&lt; r(2)&gt;(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</p>10achain dimensions10aconformations10aMonte Carlo simulation10apoly(2-ethylbutyl methacrylate)10avinyl polymer1 aKaryappa, Rahul, B.1 aNatarajan, Upendra  uhttps://library.ncl.res.in/content/molecular-simulations-conformational-properties-atactic-poly2-ethylbutyl-methacrylate-0