Local structure and thermodynamic properties of model fluids containing rod-like polymers : a comparison of theory and Monte Carlo simulation /
and monomer insertion probability. Distribution functions
| Main Author: | |
|---|---|
| Format: | Thesis eBook |
| Language: | English |
| Published: |
[Place of publication not identified] :
[publisher not identified] ;
1997.
|
| Subjects: | |
| Online Access: | Link to OAKTrust copy |
| Summary: | and monomer insertion probability. Distribution functions and solvent was modeled by simple monatomic hard spheres. compressibility factor, excess solvent chemical potential, computer simulations were done for mixtures of rigid rods and densities, but is qualitatively very similar. For rod- does quite well for flexible chain systems. However, this Flory Dimer Theory (GF-D) was used to predict the fluids containing rigid rods in two ways. First, Monte Carlo For monomer-monomer g(r), PRISM underestimates the contact important class of materials. To manipulate these materials importantly, predicts different peaks than simulation in some systems. These values are not surprising based on iterative Picard method. GF-D Theory does an excellent job loses much of its predictive power. Model (PRISM) with a Percus-Yevick closure, using an model. PRISM, however, is less accurate at lower densities. mole fraction, since the monomeric solvent is easier to monomer and rod-rod g(r)'s, it overpredicts the contact of predicting pn, and m and does almost as well for PVT of the hard sphere diameter, while simulations show prominent on the macroscopic scale, one must understand their behavior on the molecular level. This research investigated model parameters, and monomer-monomer, rod-monomer, and rod-rod peaks at @3 (y, and F7(y, and very small peaks at 2.0(y only potential [ ], solvent insertion probability pm, order previously applied to rigid rod solutions. The Generalized properties, especially at lower densities. Error increases radial distribution functions, g(r), were calculated. research indicates it is less reliable for stiff chains, and Results were compared to theoretical calculations to assess results. PRISM calculations show peaks at integer multiples Rigid rod polymers are an interesting and commercially Simulations were run over a range of densities (from 11=0. I slightly with both increasing density and increasing polymer solvent. Rods were modeled by linear tangent hard spheres, the accuracy of two promising theories which have not been The compressibility factor, Z, excess solvent chemical the system geometry. Earlier studies demonstrated that PRISM to 11=0.43) and polymer mole fractions (x=0.5 to x=1.O). value relative to simulation results, especially at higher value, except at high packing fractions, and more were calculated using the Polymer Reference Interaction Site |
|---|---|
| Item Description: | "Major subject: Chemical Engineering". Vita. |
| Physical Description: | xv, 280 leaves : illustrations ; 28 cm. Also available online. Issued also on microfiche from Lange Micrographics. |
| Bibliography: | Includes bibliographical references. |