Search results for "MECHANICS"

Quasielastic neutron scattering study of dynamics at the crossover from dilute to semidilute behavior in polymer solutions

1982

Non-Isothermal Effects in the Elongational Flow of Polymer Melts

1980

Non-isothermal histories occur in almost all polymer processing, and however only a few experimental and theoretical studies have been devoted to the rheological response of the polymeric fluids under non-isothermal conditions. A systematic study, which cannot however be considered exhaustive, has been recently carried out in this field by Bogue and coworkers1–3.

Controlling the wetting properties of the Asakura-Oosawa model and applications to spherical confinement.

2012

We demonstrate for the Asakura-Oosawa model and an extension of this model that uses continuous rather than hard potentials, how wetting properties at walls can be easily controlled. By increasing the interaction range of the repulsive wall potential acting on the colloids (while keeping the polymer-wall interactions constant) polymers begin to substitute colloids at walls and the system can be driven from complete wetting of colloids via partial wetting to complete wetting of polymers. As an application, we discuss the morphology and wetting behavior of colloid-polymer mixtures in spherical confinement. We apply the recently developed 'ensemble switch method' where the Hamiltonian is exten…

On the Use of the Nanoindentation Unloading Curve to Measure the Young's Modulus of Polymers on a Nanometer Scale

2005

Summary: The nanoindentation test is a fundamental tool to assess the link between morphology and mechanical properties. The preliminary results of a more exhaustive study about the applicability to polymers of the most used procedure to determine elastic modulus by indentation are reported in this short communication. A departure of the experimental conditions from the theoretical assumptions and results that give rise to the Oliver and Pharr analysis is shown to occur under a wide range of experimental conditions, with applied loads and penetration depths covering several orders of magnitude and using different indenter geometries. Unloading curves with exponents significantly larger than…

Glassy dynamics of simulated polymer melts: Coherent scattering and van Hove correlation functions

2001

Whereas the first part of this paper dealt with the relaxation in the β-regime, this part investigates the final relaxation (α-relaxation) of a simulated polymer melt consisting of short non-entangled chains in the supercooled state above the critical temperature of ideal mode-coupling theory (MCT). The temperature range covers the onset of a two-step relaxation behaviour down to a temperature merely 2% above . We monitor the incoherent intermediate scattering function as well as the coherent intermediate scattering function of both a single chain and the melt over a wide range of wave numbers q. Upon approaching the coherent α-relaxation time of the melt increases strongly close to the max…

Superexchange pathways in oxovanadium(IV) phosphates

1992

Abstract Oxovanadium(IV) phosphates show a diversity of magnetic behaviours that cannot be deduced from their respective structural features only. In part, this is due to the involvement of phosphate bridges in the spin transfer between V(IV) centres, and 31P solid state nuclear magnetic resonance becomes a key tool in determining the exchange mechanisms. The magnetic properties of a wide set of vanadium(IV) containing derivatives can be explained by realizing that a good overlap of the magnetic orbits may be achieved through paths involving phosphorus d orbitals.

The First sulfur-containing twin-DCNQI-type acceptor

1994

A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase.

2007

Human immunodeficiency virus type-1 integrase (HIV-1 IN) is an essential enzyme for effective viral replication. Diketo acids such as L-731,988 and S-1360 are potent and selective inhibitors of HIV-1 IN. In this study, we used molecular dynamics simulations, within the hybrid quantum mechanics/molecular mechanics (QM/MM) approach, to determine the protein-ligand interaction energy between HIV-1 IN and L-731,988 and 10 of its derivatives and analogues. This hybrid methodology has the advantage that it includes quantum effects such as ligand polarisation upon binding, which can be very important when highly polarisable groups are embedded in anisotropic environments, as for example in metal-c…

The uptake of N-(2-hydroxypropyl)-methacrylamide based homo, random and block copolymers by human multi-drug resistant breast adenocarcinoma cells

2009

A series of well-defined, fluorescently labelled homopolymers, random and block copolymers based on N-(2-hydroxypropyl)-methacrylamide were prepared by reversible addition–fragmentation chain transfer polymerization (RAFT polymerization). The polydispersity indexes for all polymers were in the range of 1.2–1.3 and the number average of the molar mass (Mn) for each polymer was set to be in the range of 15–30 kDa. The cellular uptake of these polymers was investigated in the human multi-drug resistant breast adenocarcinoma cell line MCF7/ADR. The uptake greatly depended on the polymer molecular mass and structure. Specifically, smaller polymers (approx. 15 kDa) were taken up by the cells at m…

Spectrophotometric determinations of binding constants between cyclodextrins and aromatic nitrogen substrates at various pH values

2001

The inclusion capacity of native β-cyclodextrin (1) and mono-(6-amino-6-deoxy)-β-cyclodextrin (2) versus aromatic compounds having a nitro or an amino group or both has been investigated at three different pH values. Molecular interactions in inclusion complexes have also been investigated by means of molecular mechanics (MM2/QD) models. Electrostatic and van der Waals interactions and the formation of a hydrogen bond between the donor amino group and the oxygen atom of the secondary hydroxyl group seem to be the more important contributions in determining complex stability. The inclusion capacity of two different cyclodextrins versus aromatic compounds has been investigated at three differ…