A density functional study on dielectric properties of acrylic acid grafted polypropylene

Journal of Chemical Physics

Volumn 134, Issue 13, 2011, Pages

  Ruuska, Henna ^a   Arola, Eero ^a   Kortelainen, Tommi ^a   Rantala, Tapio T ^a   Kannus, Kari ^a   Valkealahti, Seppo ^a  

^a TAMPERE UNIVERSITY OF TECHNOLOGY   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; ACRYLIC ACID GRAFTING; ACRYLIC ACIDS; CARBOXYL GROUPS; CHAIN INTERACTIONS; CLAUSIUS-MOSSOTTI RELATION; DENSITY FUNCTIONAL PERTURBATION THEORY; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFPT; DFT MODELING; ELECTRICAL BREAKDOWN VOLTAGE; FIRST-PRINCIPLES; GRAFTED POLYPROPYLENE; HIGH-FREQUENCY DIELECTRICS; HOMO-LUMO GAPS; ISOTACTIC POLYPROPYLENE; MASS DENSITIES; MATERIAL PERMITTIVITY; MIXTURE RATIO; PERIODIC SYSTEM; PERMITTIVITY VALUES; POLARIZABILITIES; PURE POLYMERS; STATIC PERMITTIVITY; STRUCTURAL DENSITY; THREE-DIMENSIONAL (3D); TOTAL-ENERGY CALCULATIONS;

CALCULATIONS; CARBOXYLIC ACIDS; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRIC BREAKDOWN; ELECTRONIC PROPERTIES; FUNCTIONAL POLYMERS; GRAFTING (CHEMICAL); MIXTURES; MOLECULAR MODELING; OLIGOMERS; ORGANIC ACIDS; PERTURBATION TECHNIQUES; PLASTIC PRODUCTS; POLARIZATION; POLYMERS; POLYPROPYLENES; THERMOPLASTICS; THREE DIMENSIONAL;

PERMITTIVITY;

EID: 79954472726     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3556704     Document Type: Article

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55. This is justified as we are interested, in a first place, to see whether any crystalline environment (artificial or real) will cause noticeable changes to electronic and dielectric properties of acrylic acid grafted polypropylene from those computed through the DFT molecular modeling. Interstingly, it turns out (see discussion below) that the artificial tetragonal crystal structure, which comprises a metastable state, causes only minor changes to these properties. Therefore, within the scope of this paper, we will not carry out rather massive DFT and DFPT computations on these properties for possible realistic phases of acrylic acid grafted isotactic polypropylene (the known phases of isotactic polypropylene are the -form monoclinic crystal structure, the -form hexagonal crystal structure, and the -form triclinic crystal structure). However, we have done some calculations (not shown here) for pure isotactic polypropylene with the -form. Conclusions from these calculations are very similar to those from our present calculations based on the tetragonal crystal structure. For example, the band gap energy and permittivity are quite insensitive to the relative positions of the right- and left-handed helical chains along the chain direction, and the permittivity values computed with the DFPT method and molecular DFT modeling (Clausius-Mossotti relation) are very similar.
56. bulk in Table).
57. g) electronic contribution to the permittivity, i.e., should describe accurately the permittivity behavior in these materials.