18,167 research outputs found
Rubber friction on smooth surfaces
We study the sliding friction for viscoelastic solids, e.g., rubber, on hard
flat substrate surfaces. We consider first the fluctuating shear stress inside
a viscoelastic solid which results from the thermal motion of the atoms or
molecules in the solid. At the nanoscale the thermal fluctuations are very
strong and give rise to stress fluctuations in the MPa-range, which is similar
to the depinning stresses which typically occur at solid-rubber interfaces,
indicating the crucial importance of thermal fluctuations for rubber friction
on smooth surfaces. We develop a detailed model which takes into account the
influence of thermal fluctuations on the depinning of small contact patches
(stress domains) at the rubber-substrate interface. The theory predicts that
the velocity dependence of the macroscopic shear stress has a bell-shaped f
orm, and that the low-velocity side exhibits the same temperature dependence as
the bulk viscoelastic modulus, in qualitative agreement with experimental data.
Finally, we discuss the influence of small-amplitude substrate roughness on
rubber sliding friction.Comment: 14 pages, 16 figure
Modification of the Gay-Berne potential for improved accuracy and speed
A modification of the Gay-Berne potential is proposed which is about 10% to
20% more speed efficient (that is, the original potential runs 15% to 25%
slower, depending on architecture) and statistically more accurate in
reproducing the energy of interaction of two linear Lennard-Jones tetratomics
when averaged over all orientations. For the special cases of end-to-end and
side-by-side configurations, the new potential is equivalent to the Gay-Berne
one.Comment: 5 pages (incl. title page), [preprint,aip,jcp]{RevTEX-4.1}, 1 figure,
1 table. Revised version fixes mathematical typos and adds short paragraph on
a natural generalization to dissimilar particle
Note on the physical basis of spatially resolved thermodynamic functions
The spatial resolution of thermodynamic functions, exemplified by the
entropy, is discussed. A physical definition of the spatial resolution based on
a spatial analogy of the partial molar entropy is advocated. It is shown that
neither the grid cell theory (Gerogiokas et al., J. Chem. Theory Comput., 10,
35 [2014]), nor the first-order grid inhomogeneous solvation theory (Nguyen et
al. J. Chem. Phys., 137, 044101 [2012]), of spatially resolved hydration
entropies satisfies the definition.Comment: Essentially 2 double-column pages, no figure
Interfacial separation between elastic solids with randomly rough surfaces: comparison between theory and numerical techniques
We study the distribution of interfacial separations P(u) at the contact
region between two elastic solids with randomly rough surfaces. An analytical
expression is derived for P(u) using Persson's theory of contact mechanics, and
is compared to numerical solutions obtained using (a) a half-space method based
on the Boussinesq equation, (b) a Green's function molecular dynamics technique
and (c) smart-block classical molecular dynamics. Overall, we find good
agreement between all the different approaches.Comment: 25 pages, 12 figure
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Computational predictions of energy materials using density functional theory
In the search for new functional materials, quantum mechanics is an exciting starting point. The fundamental laws that govern the behaviour of electrons have the possibility, at the other end of the scale, to predict the performance of a material for a targeted application. In some cases, this is achievable using density functional theory (DFT). In this Review, we highlight DFT studies predicting energy-related materials that were subsequently confirmed experimentally. The attributes and limitations of DFT for the computational design of materials for lithium-ion batteries, hydrogen production and storage materials, superconductors, photovoltaics and thermoelectric materials are discussed. In the future, we expect that the accuracy of DFT-based methods will continue to improve and that growth in computing power will enable millions of materials to be virtually screened for specific applications. Thus, these examples represent a first glimpse of what may become a routine and integral step in materials discovery
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