Search results for "quantitative"
showing 10 items of 2409 documents
Crossover from Rouse to Reptation Dynamics: A Molecular-Dynamics Simulation
1988
We present the results of an extensive molecular-dynamics simulation of a dense polymer system. We show for the first time that simulations are able to cover the whole regime from pure Rouse dynamics to reptation dynamics and give strong evidence of the latter. The mean square displacements clearly exhibit a ${t}^{\frac{1}{4}}$ power law. A mode analysis shows that the high-frequency modes follow the Rouse relaxation while those at lower frequency display reptation relaxation. Both quantities give the same entanglement length.
Star polymers confined in a nanoslit: a simulation test of scaling and self-consistent field theories
2013
The free energy cost of confining a star polymer where f flexible polymer chains containing N monomeric units are tethered to a central unit in a slit with two parallel repulsive walls a distance D apart is considered, for good solvent conditions. Also the parallel and perpendicular components of the gyration radius of the star polymer, and the monomer density profile across the slit are obtained. Theoretical descriptions via Flory theory and scaling treatments are outlined, and compared to numerical self-consistent field calculations (applying the Scheutjens–Fleer lattice theory) and to Molecular Dynamics results for a bead-spring model. It is shown that Flory theory and self-consistent fi…
Dynamics of star polymers in a good solvent: A Kramers potential treatment
1994
The ‘‘effective’’ relaxation time τ of isolated star polymers with excluded volume interactions in the Rouse model limit (i.e., disregarding hydrodynamic interactions present in real solvents) is studied varying both the number of arms f and the number of monomers per arm l. Here τ is defined from the response of the gyration radius of the star polymer to a Kramers potential that describes the effect of shear flow in lowest order in the shear rate. Monte Carlo simulations are performed with two different techniques (simple sampling with enrichment or dynamic Monte Carlo, respectively) for two different models (simple self‐avoiding walks with an extended core or the bond fluctuation model, r…
Exact solutions for the mutual inductance of circular coils and elliptic coils
2012
An exact solution is presented for the mutual inductance between general noncoaxial thin circular and elliptic coils with parallel axes. The thin coil solution is given as an angular integral of an elliptic integral expression. In addition, for the coaxial case, an exact solution is given for the mutual inductance of a thick circular coil and a thick elliptic coil. The elliptic coil is such that the coil thickness is the same along both elliptic semi-axes. The thick coil solution is given as an integral of an expression involving Bessel and Struve functions. Extensive numerical results for sample geometries are given for both solutions, which are cross checked against each other in the limi…
The escape transition of a compressed star polymer: Self-consistent field predictions tested by simulation
2013
The escape transition of a polymer "mushroom" (a flexible chain grafted to a flat non-adsorbing substrate surface in a good solvent) occurs when the polymer is compressed by a cylindrical piston of radius $R$, that by far exceeds the chain gyration radius. At this transition, the chain conformation abruptly changes from a two-dimensional self-avoiding walk of blobs (of diameter $H$, the height of the piston above the substrate) to a "flower conformation", i.e. stretched almost one-dimensional string of blobs (with end-to-end distance $\approx R$) and an "escaped" part of the chain, the "crown", outside the piston. The extension of this problem to the case of star polymers with $f$ arms is c…
Non coaxial force and inductance calculations for bitter coils and coils with uniform radial current distributions
2011
Recently the Bessel function approach to calculating the magnetic fields of coils has been used to calculate the mutual inductance and the force between two non coaxial thick cylindrical coils with parallel axes and uniform radial current distributions. This method can also be applied to calculate the force and inductance between an ordinary coil and a Bitter coil, or between two bitter coils, not necessarily coaxial. Bitter coils give a simpler case of the method, and it is possible to solve analytically for the magnetic field of a bitter disk.
Physical Origin of Anharmonic Dynamics in Proteins: New Insights From Resolution-Dependent Neutron Scattering on Homomeric Polypeptides
2012
Neutron scattering reveals a complex dynamics in polypeptide chains, with two main onsets of anharmonicity whose physical origin and biological role are still debated. In this study the dynamics of strategically selected homomeric polypeptides is investigated with elastic neutron scattering using different energy resolutions and compared with that of a real protein. Our data spotlight the dependence of anharmonic transition temperatures and fluctuation amplitudes on energy resolution, which we quantitatively explain in terms of a two-site model for the protein-hydration water energy landscape. Experimental data strongly suggest that the protein dynamical transition is not a mere resolution …
Raman and Infrared Spectra of Acoustical, Functional Modes of Proteins from All-Atom and Coarse-Grained Normal Mode Analysis
2018
The directions of the largest thermal fluctuations of the structure of a protein in its native state are the directions of its low-frequency modes (below 1 THz), named acoustical modes by analogy with the acoustical phonons of a material. The acoustical modes of a protein assist its conformational changes and are related to its biological functions. Low-frequency modes are difficult to detect experimentally. A survey of experimental data of low-frequency modes of proteins is presented. Theoretical approaches, based on normal mode analysis, are of first interest to understand the role of the acoustical modes in proteins. In this chapter, the fundamentals of normal mode analysis using all-ato…
Analyzing the enforcement of a high-spin ground state for a metallacrown single-molecule magnet
2016
We have studied element-selective magnetic properties of the hetero- and homometallic metallacrowns $\mathrm{Cu}{(\mathrm{II})}_{2}[12\ensuremath{-}{\mathrm{MC}}_{YN(Shi)}\ensuremath{-}4]$ ($Y=\text{Cu}$, Fe, in short ${\mathrm{CuCu}}_{4}$ and ${\mathrm{CuFe}}_{4}$). These metallacrowns comprise four Fe or Cu ions surrounding a central Cu ion. Using x-ray magnetic circular dichroism we have probed local symmetries, electronic configuration, orbital and spin magnetic moments of the magnetic ions. The ratio between the Cu and Fe moment of $\ensuremath{-}0.11$ is independent of temperature in the range of 15 K to 90 K. The Cu moment shows antiparallel to the Fe moment. For ${\mathrm{CuCu}}_{4}…
A proposed quantum mechanics mechanism for (e−, h+) charges separation applied to photosynthesis and energy production efficiency improovement
2009
Based on concepts in semiconductor band gap engineering (the staggered one), a qualitative model is proposed for the first step mechanism in artificial catalysis and natural systems such as photosynthesis in green leaves.