Search results for "Dynamic"
showing 10 items of 12329 documents
Thermodynamics and Kinetics of the Interactions Between Proteins and Hydrophilic Polymers
2021
Hydrophilic polymers are being investigated as possible coating agents for therapeutic nanoparticles because of their capacity to reduce immune response and increase circulation life time. The mechanism of action of these coatings is not well understood although it is clear that they unspecifically reduce the amount of proteins adsorbing on the nanoparticle surface coming in contact with biological fluids. Here we have investigated, using state-of-the-art atomistic molecular dynamics simulations, the equilibrium and kinetic properties of the interactions forming between human serum albumin, the most abundant protein in the blood stream, and two different and promising polymers poly(ethylene…
Functional Nanohybrids Based on Dyes and Upconversion Nanoparticles
2020
Upconversion nanoparticles (UCNPs) and dyes are combined to make nanohybrid systems, which take advantage of the synergic relationship between lanthanide (Ln)-based UCNPs and dyes. Ln-UCNPs are inorganic nanophosphors which absorb NIR light and emit narrow emission bands in the UV-NIR region with long luminescence lifetimes. These unique properties, when coordinated properly with dyes of the appropriate photophysical features, produce nanosystems with new photophysical properties. In this context, the UCNP-dye nanohybrids are very promising for potential sensing (ions and biomolecules) and theragnosis (imaging and therapy, e.g. photodynamic therapy).
Polymeric alloys: Model materials for the understanding of the statistical thermodynamics of mixtures
1997
Polymeric materials find industrial applications that are comparable to those of metals and ceramics.1 In addition to the great variability via the synthesis of various monomers and the choice of the degree of polymerization (N), alloying of polymers finds increasing attention for combining favorable materials properties.1,2 But polymeric (binary) alloys (A,B) of flexible polymers with chain lengths NA, NB are also most interesting for testing theoretical concepts: changing NA, NB one controls the entropy of mixing, keeping intermolecular forces invariant. Variation of these control parameters thus allows stringent tests of the theories on miscibility, unmixing etc. Furthermore, the large s…
Dynamics of Glassy Polymer Melts in Confined Geometry: A Monte Carlo Simulation
1996
Dynamic properties of a dense polymer melt confined between two hard walls are investigated over a wide range of temperatures by dynamic Monte Carlo simulation. The temperature interval ranges from the ordinary liquid to the strongly supercooled melt. The influence of temperature, density and confinement on the polymer dynamics is studied by various mean-square displacements, structural relaxation functions and quantities derived from them (relaxation times, apparent diffusion coefficients, monomer relaxation rates), yielding the following results: The motion of the monomers and polymers close to the walls is enhanced in parallel, but reduced in perpendicular direction. This dynamic anisotr…
Growing range of correlated motion in a polymer melt on cooling towards the glass transition
1999
Many liquids cooled to low temperatures form glasses (amorphous solids) instead of crystals. As the glass transition is approached, molecules become localized and relaxation times increase by many orders of magnitude1. Many features of this ‘slowing down’ are reasonably well described2 by the mode-coupling theory of supercooled liquids3. The ideal form of this theory predicts a dynamical critical temperature T c at which the molecules become permanently trapped in the ‘cage’ formed by their neighbours, and vitrification occurs. Although there is no sharp transition, because molecules do eventually escape their cage, its signature can still be observed in real and simulated liquids. Unlike c…
Stratification of polymer mixtures in drying droplets: Hydrodynamics and diffusion
2020
We study the evaporation-induced stratification of a mixture of short and long polymer chains in a drying droplet using molecular simulations. We systematically investigate the effects of hydrodynamic interactions (HI) on this process by comparing hybrid simulations accounting for HI between polymers through the multiparticle collision dynamics technique with free-draining Langevin dynamics simulations neglecting the same. We find that the dried supraparticle morphologies are homogeneous when HI are included but are stratified in core--shell structures (with the short polymers forming the shell) when HI are neglected. The simulation methodology unambiguously attributes this difference to th…
Phase Separation and Nematic Order in Lyotropic Solutions: Two Types of Polymers with Different Stiffnesses in a Common Solvent
2021
The interplay of the isotropic-nematic transition and phase separation in lyotropic solutions of two types of semiflexible macromolecules with pronounced difference in chain stiffness is studied by Density Functional Theory and Molecular Dynamics simulations. While the width of the isotropic-nematic two-phase coexistence region is narrow for solutions with a single type of semiflexible chain, the two-phase coexistence region widens for solutions containing two types of chains with rather disparate stiffness. In the nematic phase, both types of chains contribute to the nematic order, with intermediate values of the order parameter compared to the corresponding single component solutions. As …
Compression-induced anti-nematic order in glassy and semicrystalline polymers
2020
We provide new insights into the molecular origin of the asymmetry between uniaxial tensile and compressive deformation of glassy and semicrystalline polymers using molecular dynamics simulations. The difference between the two responses strongly depends on the chain length and is the largest at intermediate chain lengths. Irrespective of chain length, the intra- and interchain organization of polymers under extension and compression are remarkably distinct. The chains align along the tensile axis leading to a global nematic order of the bonds and end-to-end vectors, whereas compression reorganizes polymers to lie in planes perpendicular to the compressive axis resulting in the emergence of…
Adaptive Wetting-Adaptation in Wetting
2018
Many surfaces reversibly change their structure and interfacial energy upon being in contact with a liquid. Such surfaces adapt to a specific liquid. We propose the first order kinetic model to describe dynamic contact angles of such adaptive surfaces. The model is general and does not refer to a particular adaptation process. The aim of the proposed model is to provide a quantitative description of adaptive wetting and to link changes in contact angles to microscopic adaptation processes. By introducing exponentially relaxing interfacial energies and applying Young's equation locally, we predict a change of advancing and receding contact angles depending on the velocity of the contact line…
Rubberised bitumen manufacturing assisted by rheological measurements
2015
This paper investigates the effect of processing temperature and time on the rheological proper- ties of recycled tyre rubber-modified bitumens (RTR-MBs) produced using two different base binders and an ambient ground crumb rubber modifier (CRM). The production of the RTR- MBs was accomplished by means of a standard Brookfield rotational viscometer together with a modified impeller, dual helical impeller, to allow mixing as well as real-time viscosity measurements of the produced RTR-MBs. The rheological properties of the final RTR-MBs were determined by means of standard dynamic mechanical analysis oscillatory and multiple stress creep recovery testing using a dynamic shear rheometer. The …