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Coupling Between Helix-Coil And Coil-Globule Transitions In Helical Polymers, Vikas Varshney, Gustavo A. Carri
Coupling Between Helix-Coil And Coil-Globule Transitions In Helical Polymers, Vikas Varshney, Gustavo A. Carri
College of Polymer Science and Polymer Engineering
We explore the coupling between the helix-coil and coil-globule transitions of a helical polymer using Monte Carlo simulations. A very rich state diagram is found. Each state is characterized by a specific configuration of the chain which could be a helix, a random coil, an amorphous globule, or one of various other globular states which carry residual helical strands. We study the boundaries between states and provide further insight into the physics of the system with a detailed analysis of the order parameter and other properties.
Confinement-Induced Ordering Of Alkanes Between An Elastomer And A Solid Surface, Kumar Nanjundiah, Ali Dhinojwala
Confinement-Induced Ordering Of Alkanes Between An Elastomer And A Solid Surface, Kumar Nanjundiah, Ali Dhinojwala
College of Polymer Science and Polymer Engineering
We have studied the molecular structure of liquid alkanes confined between a flexible elastomeric poly(dimethyl siloxane) lens and a rigid sapphire substrate using surface-sensitive infrared-visible sum frequency generation spectroscopy. The reduction in the gauche defects suggests ordering of liquid alkanes under confinement. The cooling of confined liquid below the freezing temperature leads to crystallization with alkane molecules lying on the substrate with the symmetry axis parallel to the surface normal. This structure is very different from the bulk alkane crystals next to sapphire or air interfaces.
Effect Of Thermal Transport On Spatiotemporal Emergence Of Lamellar Branching Morphology During Polymer Spherulitic Growth, Haijun Xu, Wirunya Keawwattana, Thein Kyu
Effect Of Thermal Transport On Spatiotemporal Emergence Of Lamellar Branching Morphology During Polymer Spherulitic Growth, Haijun Xu, Wirunya Keawwattana, Thein Kyu
College of Polymer Science and Polymer Engineering
Spatiotemporal emergence of lamellar branching morphology of polymer spherulite has been investigated theoretically in the framework of a phase field model by coupling a crystal solidification potential pertaining to a nonconserved crystal order parameter with a temperature field generated by latent heat of crystallization. A local free-energy density having an asymmetric double well has been utilized to account for a first-order phase transition such as crystallization. To account for the polymorphous nature of polymer crystallization, the phase field order parameter of crystal at the solidification potential of the double-well local free-energy density is modified to be supercooling dependent. The heat …
Rupture Of A Two-Dimensional Alkane Crystal, Shishir Prasad, Ali Dhinojwala
Rupture Of A Two-Dimensional Alkane Crystal, Shishir Prasad, Ali Dhinojwala
College of Polymer Science and Polymer Engineering
We have studied the breaking of a two-dimensional alkane crystal above the disordered melt using an oscillating bubble rheometer. Surface tension changes abruptly during the expansion and contraction cycle. We postulate that this is due to rupture of the 2D crystal at grain boundaries. The magnitude of the abrupt change in surface tension decreases with a decrease in the rate of change of bubble surface area with a power law exponent of 0.8. The interfacial area formed after rupture decreases with a decrease in rate. These results provide new insights in understanding defect-mediated rupture in confined geometry.
Branching In Electrospinning Of Nanofibers, A. L. Yarin, W. Kataphinan, Darrell Hyson Reneker
Branching In Electrospinning Of Nanofibers, A. L. Yarin, W. Kataphinan, Darrell Hyson Reneker
College of Polymer Science and Polymer Engineering
Electrospinning of polymer nanofibers often begins with a single, straight, elongating, and electrified fluid jet that emanates from a droplet tip when the electric field at the surface is high enough. After some distance an electrically driven bending instability of the elongating jet occurs. For a polymer solution suitable for electrospinning, capillary instability does not cause the jet to become a spray of droplets. Under some conditions, a sequence of secondary jet branches emanates from the primary jet. This paper describes an experiment in which many closely spaced branches along the jet were observed during the electrospinning of a polycaprolactone …
Phase-Field Modeling On Morphological Landscape Of Isotactic Polystyrene Single Crystals, Haijun Xu, Rushikesh Matkar, Thein Kyu
Phase-Field Modeling On Morphological Landscape Of Isotactic Polystyrene Single Crystals, Haijun Xu, Rushikesh Matkar, Thein Kyu
College of Polymer Science and Polymer Engineering
Spatio-temporal growth of isotactic polystyrene single crystals during isothermal crystallization has been investigated theoretically based on the phase field model by solving temporal evolution of a nonconserved phase order parameter coupled with a heat conduction equation. In the description of the total free energy, an asymmetric double-well local free energy density has been adopted to represent the metastable melt and the stable solid crystal. Unlike the small molecule systems, polymer crystallization rarely reaches thermodynamic equilibrium; most polymer crystals are kinetically stabilized in some metastable states. To capture various metastable polymer crystals, the phase field crystal order parameter at the solidification …
Coupling Between Lysozyme And Glycerol Dynamics: Microscopic Insights From Molecular-Dynamics Simulations, Taner E. Dirama, Gustavo A. Carri, Alexei P. Sokolov
Coupling Between Lysozyme And Glycerol Dynamics: Microscopic Insights From Molecular-Dynamics Simulations, Taner E. Dirama, Gustavo A. Carri, Alexei P. Sokolov
College of Polymer Science and Polymer Engineering
We explore possible molecular mechanisms behind the coupling of protein and solvent dynamics using atomistic molecular-dynamics simulations. For this purpose, we analyze the model protein lysozyme in glycerol, a well-known protein-preserving agent. We find that the dynamics of the hydrogen bond network between the solvent molecules in the first shell and the surface residues of the protein controls the structural relaxation (dynamics) of the whole protein. Specifically, we find a power-law relationship between the relaxation time of the aforementioned hydrogen bond network and the structural relaxation time of the protein obtained from the incoherent intermediate scattering function. We demonstrate that …
Role Of Hydrogen Bonds In The Fast Dynamics Of Binary Glasses Of Trehalose And Glycerol: A Molecular Dynamics Simulation Study, Taner E. Dirama, Gustavo A. Carri, Alexei P. Sokolov
Role Of Hydrogen Bonds In The Fast Dynamics Of Binary Glasses Of Trehalose And Glycerol: A Molecular Dynamics Simulation Study, Taner E. Dirama, Gustavo A. Carri, Alexei P. Sokolov
College of Polymer Science and Polymer Engineering
Trehalose-glycerol mixtures are known to be effective in the long time preservation of proteins. However, the microscopic mechanism of their effective preservation abilities remains unclear. In this article we present a molecular dynamics simulation study of the short time, less than 1 ns, dynamics of four trehalose-glycerol mixtures at temperatures below the glass transition temperature. We found that a mixture of 5% glycerol and 95% trehalose has the most suppressed short time dynamics (fast dynamics). This result agrees with the experimental analysis of the mean-square displacement of the hydrogen atoms, as measured via neutron scattering, and correlates with the experimentally …