13 research outputs found
Contact values for disparate-size hard-sphere mixtures
A universality ansatz for the contact values of a multicomponent mixture of
additive hard spheres is used to propose new formulae for the case of
disparate-size binary mixtures. A comparison with simulation data and with a
recent proposal by Alawneh and Henderson for binary mixtures shows reasonably
good agreement with the predictions for the contact values of the large-large
radial distribution functions. A discussion on the usefulness and limitations
of the new proposals is also presented.Comment: 12 pages, 10 figures; v2: typo in Eq. (28) correcte
Influence of molecular flexibility on DNA radiosensitivity: a simulation study
International audienceRadiation damage in DNA is caused mainly by hydroxyl radicals which are generated by ionizing radiation in water and removing hydrogen atoms from the DNA chain. This damage affects certain nucleotide sequences more than others due to differences in the local structure of the DNA chains. This sequence dependence has been analyzed experimentally and calculated theoretically for a rigid DNA model. In this paper we take into account the flexibility of the DNA chain and show how it modifies the strand breakage probabilities. We use a simple harmonic model for DNA flexibility which permits the study of a long (68 base pair) fragment with modest computational effort. The essential influence of flexibility is an increased breakage probability towards the ends of the fragment, which can also be identified in the experimental data
Langevin dynamics of conformational transformations induced by the charge–curvature interaction
The role of thermal fluctuations in the conformational dynamics of a single closed filament is studied. It is shown that, due to the interaction between charges and bending degrees of freedom, initially circular chains may undergo transformation to polygonal shape
Phase Behavior of Lennard-Jones Fluids in Slit-like Pores with Walls Modified by Preadsorbed Molecules: A Density Functional Approach †
Alternative Approaches to the Equilibrium Properties of Hard-Sphere Liquids
An overview of some analytical approaches to the computation of the structural and thermodynamic properties of single component and multicomponent hard-sphere fluids is provided. For the structural properties, they yield a thermodynamically consistent formulation, thus improving and extending the known analytical results of the Percus–Yevick theory. Approximate expressions for the contact values of the radial distribution functions and the corresponding analytical equations of state are also discussed. Extensions of this methodology to related systems, such as sticky hard spheres and squarewell fluids, as well as its use in connection with the perturbation theory of fluids are briefly addressed.