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Note
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Spartan'06 gives a choice of two environments for optimizing the energy of chemicals: vacuum or water. We selected water, as we consider it a better model of the condensed phase in the polymer.
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15
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70249116617
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Note
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We determined a weight-averaged dielectric constant of the polymer environment during PEB to be 8 We used the dielectric constants of several solvents to represent the dielectric of polymers: 65% phenol at 9.8, 15% benzene at 2.3, 15% ethylacetate at 6.1, and 5% acetic acid at 6.2.
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17
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70249083246
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Second-order catalyzed reaction kinetics were evaluated by fitting data to Capellos, Christos, and B. Bielski, "Kinetics Systems, Mathematical Description of Chemical Kinetics in Solution", Wiley-Interscience, New York
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Second-order catalyzed reaction kinetics were evaluated by fitting data to Capellos, Christos, and B. Bielski, "Kinetics Systems, Mathematical Description of Chemical Kinetics in Solution", Wiley-Interscience, New York (1972).
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(1972)
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18
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70249130335
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NIST. Thermochemical Tables
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NIST Thermochemical Tables http://webbook.nist.gov.
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