Biomedical subjects

J P Wittmer

Publications and source records attributed to J P Wittmer.

3 recordsLinked to original sources

PubMed2006

Inhomogeneous elastic response of silica glass.

Using large scale molecular dynamics simulations we investigate the properties of the nonaffine displacement field induced by macroscopic uniaxial deformation of amorphous silica, a strong glass according to Angell's classification. We demonstrate the existence of a length scale xi characterizing the correlations of this field (corresponding to a volume of about 1000 atoms), and compare its structure to the one observed in a standard fragile model glass. The "boson-peak" anomaly of the density of states can be traced back in both cases to elastic inhomogeneities on wavelengths smaller than xi where classical continuum elasticity becomes simply unapplicable.

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PubMed2004

Long range bond-bond correlations in dense polymer solutions.

The scaling of the bond-bond correlation function P1(s) along linear polymer chains is investigated with respect to the curvilinear distance s along the flexible chain and the monomer density rho via Monte Carlo and molecular dynamics simulations. Surprisingly, the correlations in dense three-dimensional solutions are found to decay with a power law P1(s) approximately s(-omega) with omega=3/2 and the exponential behavior commonly assumed is clearly ruled out for long chains. In semidilute solutions, the density dependent scaling of P1(s) approximately g(-omega(0))(s/g)(-omega) with omega(0)=2-2nu=0.824 (nu=0.588 being Flory's exponent) is set by the number of monomers g(rho) in an excluded volume blob. Our computational findings compare well with simple scaling arguments and perturbation calculation. The power-law behavior is due to self-interactions of chains caused by the chain connectivity and the incompressibility of the melt.

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PubMed2003

Dynamical properties of the slithering-snake algorithm: a numerical test of the activated-reptation hypothesis.

Correlations in the motion of reptating polymers in a melt are investigated by means of Monte Carlo simulations of the three-dimensional slithering-snake version of the bond-fluctuation model. Surprisingly, the slithering-snake dynamics becomes inconsistent with classical reptation predictions at high chain overlap (created either by chain length N or by the volume fraction phi of occupied lattice sites), where the relaxation times increase much faster than expected. This is due to the anomalous curvilinear diffusion in a finite time window whose upper bound tau+(N) is set by the density of chain ends phi/N. Density fluctuations created by passing chain ends allow a reference polymer to break out of the local cage of immobile obstacles created by neighboring chains. The dynamics of dense solutions of "snakes" at t<<tau+ is identical to that of a benchmark system where all chains but one are frozen. We demonstrate that the subdiffusive dynamical regime is caused by the slow creeping of a chain out of its correlation hole. Our results are in good qualitative agreement with the activated-reptation scheme proposed recently by Semenov and Rubinstein (Eur. Phys. J. B, 1 (1998) 87). Additionally, we briefly comment on the relevance of local relaxation pathways within a slithering-snake scheme. Our preliminary results suggest that a judicious choice of the ratio of local to slithering-snake moves is crucial to equilibrate a melt of long chains efficiently.

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