Density functional theory , polymer

There are many varieties of density functional theories depending on the choice of ideal systems and approximations for the excess free energy functional. In the study of non-uniform polymers, density functional theories have been more popular than integral equations for a variety of reasons. A survey of various theories can be found in the proceedings of a symposium on chemical applications of density functional methods [102]. This section reviews the basic concepts and tools in these theoretical methods including techniques for numerical implementation. 

Yethira] A and Woodward C E 1995 Monte Carlo density functional theory of nonuniform polymer melts J Chem. Phys. 102 5499... 

C. W. Woodward, A. Yethiraj. Density functional theory for inhomogeneous polymer solutions. J Chem Phys 700 3181-3186, 1994. 

Although dimethylberyllium is a coordination polymer in the solid state,27 it has long been known to be monomeric in the gas phase.28 It has also been found to be monomeric when synthesized from the co-condensation of laser-ablated beryllium atoms and a methane/argon mixture at 10 K.11 Formed in conjunction with several other species, including hydrides (see Section 2.02.2.4), (CH3)2Be was identified from its infrared absorption bands, which were compared to DFT-calculated frequencies (DFT = density functional theory). 

The density functional theory is at least as accurate for other models of polymers as it is for freely jointed hard chains, but this is not the case with the... 

Yu X, Yi B, Wang X (2007) Prediction of the refractive index of vinyl polymers by using density functional theory. J Comp Chem 28 2336-2341... 

Density Functional Theory of Lattice Based Polymer 176 Adsorption... 

DENSITY FUNCTIONAL THEORY OF LATTICE BASED POLYMER ADSORPTION... 

The second contribution spans an even larger range of length and times scales. Two benchmark examples illustrate the design approach polymer electrolyte fuel cells and hard disk drive (HDD) systems. In the current HDDs, the read/write head flies about 6.5 nm above the surface via the air bearing design. Multi-scale modeling tools include quantum mechanical (i.e., density functional theory (DFT)), atomistic (i.e., Monte Carlo (MC) and molecular dynamics (MD)), mesoscopic (i.e., dissipative particle dynamics (DPD) and lattice Boltzmann method (LBM)), and macroscopic (i.e., LBM, computational fluid mechanics, and system optimization) levels. 

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