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Full-Text Articles in Physics
A Molecular Dynamics Study Of Polymer Chains In Shear Flows And Nanocomposites, Venkat Bala
A Molecular Dynamics Study Of Polymer Chains In Shear Flows And Nanocomposites, Venkat Bala
Electronic Thesis and Dissertation Repository
In this work we study single chain polymers in shear flows and nanocomposite polymer melts extensively through the use of large scale molecular dynamics simulations through LAMMPS. In the single polymer chain shear flow study, we use the Lattice Boltzmann method to simulate fluid dynamics and also include thermal noise as per the \emph{fluctuation-dissipation} theorem in the system. When simulating the nanocomposite polymer melts, we simply use a Langevin thermostat to mimic a heat bath. In the single polymer in shear flow study we investigated the margination of a single chain towards solid surfaces and how strongly the shear flow …
Conducting Polyelectrolyte Complexes: Assembly, Structure, And Transport, Michael A. Leaf
Conducting Polyelectrolyte Complexes: Assembly, Structure, And Transport, Michael A. Leaf
Doctoral Dissertations
Decades of progress have yielded a tremendous variety of organic electronics, with great strides in the development of photovoltaics, thermoelectrics and other flexible devices. Ubiquitous in these research areas are films of poly(3,4-ethylenedioxythiophene): poly(styrenesulfonic acid) (PEDOT: PSS), a complex of oppositely-charged polyelectrolytes initially suspended in water before film formation. This material has high electronic conductivity and good water processability. Pristine film conductivity is somewhat low, but is dramatically enhanced through simple treatments like ionic liquid addition or shear. Can this enhancement be understood so that further optimization might render PEDOT: PSS commercially viable? PEDOT: PSS is a complicated material, with …
Molecular Dynamics In Hydrogen‐Bonded Interactions: A Preliminary Experimentally Determined Harmonic Stretching Force Field For Hcn‐‐‐Hf, B. A. Wofford, Shannon Lieb, J. W. Bevan
Molecular Dynamics In Hydrogen‐Bonded Interactions: A Preliminary Experimentally Determined Harmonic Stretching Force Field For Hcn‐‐‐Hf, B. A. Wofford, Shannon Lieb, J. W. Bevan
Scholarship and Professional Work - LAS
Observation of the 2ν1 overtone band in the hydrogen‐bonded complex HCN‐‐‐HF permits evaluation of the anharmonicity constant X 1 1=−116.9(1) cm− 1 and determination of the anharmonicity corrected fundamental frequency ω1. This information, and available data from previous rovibrational analyses in the common and perdeuterated isotopic species of HCN‐‐‐HF, offer an opportunity for calculation of an approximate stretching harmonic force field. With the assumptions f 1 2=f 2 4=0.0, the remaining force constants (in mdyn/Å) are evaluated as: f 1 1=8.600(20), f 2 2=6.228(9), f 3 3=19.115(40), f 4 …