Molecular dynamics polymer structure used

In order to develop some insight into the structure, and properties of polymer blend particles, we have also investigated this problem using molecular dynamics simulation tools. Using classical molecular dynamics techniques (discussed in detail in the following chapter), we have examined polymer nanoparticles of... 

All the macroscopic properties of polymers depend on a number of different factors prominent among them are the chemical structures as well as the arrangement of the macromolecules in a dense packing [1-6]. The relationships between the microscopic details and the macroscopic properties are the topics of interest here. In principle, computer simulation is a universal tool for deriving the macroscopic properties of materials from the microscopic input [7-14]. Starting from the chemical structure, quantum mechanical methods and spectroscopic information yield effective potentials that are used in Monte Carlo (MC) and molecular dynamics (MD) simulations in order to study the structure and dynamics of these materials on the relevant length scales and time scales, and to characterize the resulting thermal and mechanical proper-... 

The underlying physical principles of NMR have been established and are well understood.8 Applications of both solid- and solution-state NMR spectroscopy can be found in many different disciplines. It is routinely used in structural elucidation of organic and inorganic compounds, polymers, and biomolecules (e.g., proteins, nucleic acids, and carbohydrates). Additionally, NMR can be used to study molecular interactions (e.g., protein-protein and protein-ligand), molecular dynamics, and chemical reactions. It has also been used extensively in medical research and imaging (magnetic resonance imaging). 

The basic theories of physics - classical mechanics and electromagnetism, relativity theory, quantum mechanics, statistical mechanics, quantum electrodynamics - support the theoretical apparatus which is used in molecular sciences. Quantum mechanics plays a particular role in theoretical chemistry, providing the basis for the valence theories which allow to interpret the structure of molecules and for the spectroscopic models employed in the determination of structural information from spectral patterns. Indeed, Quantum Chemistry often appears synonymous with Theoretical Chemistry it will, therefore, constitute a major part of this book series. However, the scope of the series will also include other areas of theoretical chemistry, such as mathematical chemistry (which involves the use of algebra and topology in the analysis of molecular structures and reactions) molecular mechanics, molecular dynamics and chemical thermodynamics, which play an important role in rationalizing the geometric and electronic structures of molecular assemblies and polymers, clusters and crystals surface, interface, solvent and solid-state effects excited-state dynamics, reactive collisions, and chemical reactions. 

Opitz AW, Wagner NJ. Structural investigations of poly(amido amine) dendrimers in methanol using molecular dynamics. J Pol3mi Sci Part B Polym Phys 2006 44 3062-3077. 

The study of molecular dynamics in polymers is of great interest because the structural changes of the crystal lattice are intimately related to the onset of molecular motions which generate a special type of dynamical disorder within the crystals [101-104]. In this final section, we prerent an experimental account of the molecular dynamics of copolymers with 60/40 and 80/20 VF2/F3E mole fraction composition using incoherent quasielastic neutron scattering. 

The problem of linking atomic scale descriptions to continuum descriptions is also a nontrivial one. We will emphasize here that the problem cannot be solved by heroic extensions of the size of molecular dynamics simulations to millions of particles and that this is actually unnecessary. Here we will describe the use of atomic scale calculations for fixing boundary conditions for continuum descriptions in the context of the modeling of static structure (capacitance) and outer shell electron transfer. Though we believe that more can be done with these approaches, several kinds of electrochemical problems—for example, those associated with corrosion phenomena and both inorganic and biological polymers—will require approaches that take into account further intermediate mesoscopic scales. There is less progress to report here, and our discussion will be brief. 

Ab initio molecular dynamics were used to investigate the structure of liquid SbF5. The results confirm the high tendency of SbF5 to oligomerize and impart a highly ionic character to the Sb-F bond. It confirms also the cw-bridged chain polymer as the most stable structure.39... 

The dielectric and mechanical relaxations on poly(l,3-dioxan-5yl-methacrylate) (PDMA) [104], show that this polymer present a variety of absorptions due to the versatility of its structural moiety [105]. Recently this behavior have been studied by molecular dynamic simulation using different methods and force fields [106-109], These polymers are analyzed from molecular simulation using different ways but... 

Scheme 2.9 Schematic chemical structures of PTHFM and P3MTHFM. Between squares the dipoles on the one-unit model on the two polymers evaluated using PM3 (converge limit 0.01) for energy minimization and Molecular Mechanic (MM +) force field for molecular dynamic at 300 K. (From ref. [64])...

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