Density functional theory for polymeric systems in 2D
| Autor: | Roland Roth, Edyta Słyk, Paweł Bryk |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
chemistry.chemical_classification
Physics 010304 chemical physics Orbital-free density functional theory Monte Carlo method Tangent Polymer Condensed Matter Physics First order 01 natural sciences Monte carlo data chemistry Computational chemistry 0103 physical sciences Low density General Materials Science Density functional theory Statistical physics 010306 general physics |
| Zdroj: | Journal of physics. Condensed matter : an Institute of Physics journal. 28(24) |
| ISSN: | 1361-648X |
| Popis: | We propose density functional theory for polymeric fluids in two dimensions. The approach is based on Wertheim's first order thermodynamic perturbation theory (TPT) and closely follows density functional theory for polymers proposed by Yu and Wu (2002 J. Chem. Phys. 117 2368). As a simple application we evaluate the density profiles of tangent hard-disk polymers at hard walls. The theoretical predictions are compared against the results of the Monte Carlo simulations. We find that for short chain lengths the theoretical density profiles are in an excellent agreement with the Monte Carlo data. The agreement is less satisfactory for longer chains. The performance of the theory can be improved by recasting the approach using the self-consistent field theory formalism. When the self-avoiding chain statistics is used, the theory yields a marked improvement in the low density limit. Further improvements for long chains could be reached by going beyond the first order of TPT. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|