Show/Hide Menu
Hide/Show Apps
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Open Science Policy
Open Science Policy
Open Access Guideline
Open Access Guideline
Postgraduate Thesis Guideline
Postgraduate Thesis Guideline
Communities & Collections
Communities & Collections
Help
Help
Frequently Asked Questions
Frequently Asked Questions
Guides
Guides
Thesis submission
Thesis submission
MS without thesis term project submission
MS without thesis term project submission
Publication submission with DOI
Publication submission with DOI
Publication submission
Publication submission
Supporting Information
Supporting Information
General Information
General Information
Copyright, Embargo and License
Copyright, Embargo and License
Contact us
Contact us
Sorption and diffusion of carbon dioxide and nitrogen in poly(methyl methacrylate)
Date
2013-09-28
Author
Eslami, Hossein
Kesik, Melis
Karimi-Varzaneh, Hossein Ali
Mueller-Plathe, Florian
Metadata
Show full item record
This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
.
Item Usage Stats
190
views
0
downloads
Cite This
Molecular dynamics simulations are performed to determine the solubility and diffusion coefficient of carbon dioxide and nitrogen in poly(methyl methacrylate) (PMMA). The solubilities of CO2 in the polymer are calculated employing our grand canonical ensemble simulation method, fixing the target excess chemical potential of CO2 in the polymer and varying the number of CO2 molecules in the polymer matrix till establishing equilibrium. It is shown that the calculated sorption isotherms of CO2 in PMMA, employing this method well agrees with experiment. Our results on the diffusion coefficients of CO2 and N-2 in PMMA are shown to obey a common hopping mechanism. It is shown that the higher solubility of CO2 than that of N-2 is a consequence of more attractive interactions between the carbonyl group of polymer and the sorbent. While the residence time of CO2 beside the carbonyl group of polymer is about three times higher than that of N-2, the diffusion coefficient of CO2 in PMMA is higher than that of N-2. The higher diffusion coefficient of CO2, compared to N-2, in PMMA is shown to be due to the higher (approximate to 3 times) swelling of polymer upon CO2 uptake. (C) 2013 AIP Publishing LLC.
Subject Keywords
Physical and Theoretical Chemistry
,
General Physics and Astronomy
URI
https://hdl.handle.net/11511/67431
Journal
JOURNAL OF CHEMICAL PHYSICS
DOI
https://doi.org/10.1063/1.4821585
Collections
Department of Chemistry, Article
Suggestions
OpenMETU
Core
Bosonic helium droplets with cationic impurities: Onset of electrostriction and snowball effects from quantum calculations
Coccia, E.; Bodo, E.; Marinetti, F.; Gianturco, F. A.; Yıldırım, Erol; Yurtsever, M.; Yurtsever, E. (AIP Publishing, 2007-03-28)
Variational Monte Carlo and diffusion Monte Carlo calculations have been carried out for cations such as Li(+), Na(+), and K(+) as dopants of small helium clusters over a range of cluster sizes up to about 12 solvent atoms. The interaction has been modeled through a sum-of-potential picture that disregards higher order effects beyond atom-atom and atom-ion contributions. The latter were obtained from highly correlated ab initio calculations over a broad range of interatomic distances. This study focuses on ...
STRUCTURAL STABILITY AND ENERGETICS OF AS, SB AND BI MICROCLUSTERS - EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CALCULATION
Katırcıoğlu, Şenay (Elsevier BV, 1991-08-09)
The structural stability and energetics of As, Sb and Bi microclusters having 3-7 atoms have been investigated by using a recently developed empirical many-body potential energy function (PEF), which comprises two- and three-body atomic interactions. The PEF satisfies both bulk cohesive energy per atom and bulk structural stability exactly. It has been found that the most stable structures of As3, Sb3 and Sb4 microclusters are in linear form with D-infinity-h symmetry, Bi7 is in hexagonal pyramid form with ...
Metallization of the C-60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations
Wade, Abdou-Ciss; Lizzit, Silvano; Petaccia, Luca; Goldoni, Andrea; Diop, Djibril; Toffoli, Hande; Fabris, Stefano; Baroni, Stefano (AIP Publishing, 2010-06-01)
The electronic structure of single and multiple layers of C-60 molecules deposited on a Rh(100) surface is investigated by means of valence photoemission spectroscopy and density functional theory calculations. The binding of the fullerene monolayer to the metal surface yields the appearance of a new state in the valence band spectrum crossing the Fermi level. Insight into the metallization of the metal/fullerene interface is provided by the calculated electronic structure that allows us to correlate the me...
Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F-(H2O) complex
Toffolı, Danıele; Sparta, Manuel; Christiansen, Ove (Elsevier BV, 2011-06-24)
The vibrational dynamics of the F-(H2O) complex is studied using highly accurate six-dimensional molecular potential energy and dipole moment surfaces calculated at the CCSD (T)/cc-pVQZ and CCSD (T)/augcc-pVTZ levels with a multiresolution approach. The extent of mode-coupling is investigated with full vibrational configuration-interaction (FVCI) calculations. Coriolis coupling effects are also included with the aim to obtain quantitative agreement with the experimental data available. The vibrational absor...
Bosonic helium clusters doped by alkali metal cations: interaction forces and analysis of their most stable structures
Marinetti, F.; Coccia, E.; Bodo, E.; Gianturco, F. A.; Yurtsever, E.; Yurtsever, M.; Yıldırım, Erol (Springer Science and Business Media LLC, 2007-07-01)
Ab initio potentials are computed for alkali metal cationic partners interacting with He-4 and an overall many-body potential is constructed for each of the ionic dopants in helium clusters. The structures are then obtained via a genetic algorithm approach and results compared with Basin-Hopping Monte Carlo simulations. The classical arrangements are analyzed and quantum effects discussed in comparison with what has been found with Diffusion Monte Carlo calculations. Further corrections to the classical pic...
Citation Formats
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
H. Eslami, M. Kesik, H. A. Karimi-Varzaneh, and F. Mueller-Plathe, “Sorption and diffusion of carbon dioxide and nitrogen in poly(methyl methacrylate),”
JOURNAL OF CHEMICAL PHYSICS
, pp. 0–0, 2013, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/67431.