Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

This article reviews the progress of atomic force microscopy in ultrahigh vacuum, starting with its invention and covering most of the recent developments. Today, dynamic force microscopy allows us to image surfaces of conductors and insulators in vacuum with atomic resolution. The most widely used technique for atomic-resolution force microscopy in vacuum is frequency-modulation atomic force microscopy (FM-AFM). This technique, as well as other dynamic methods, is explained in detail in this article. In the last few years many groups have expanded the empirical knowledge and deepened our theoretical understanding of frequency-modulation atomic force microscopy. Consequently spatial resolution and ease of use have been increased dramatically. Vacuum atomic force microscopy opens up new classes of experiments, ranging from imaging of insulators with true atomic resolution to the measurement of forces between individual atoms.

https://hep.physics.utoronto.ca/WilliamTrischuk/courses/phy189/AFM_revmodphys.pdf

Advances in atomic force microscopy

Dynamic atomic force microscopy methods

Structure and nanostructure in ionic liquids.

An overview of the state of art in ferroelectric thin films is presented. First, we review applications: microsystems' applications, applications in high frequency electronics, and memories based on ferroelectric materials. The second section deals with materials, structure (domains, in particular), and size effects. Properties of thin films that are important for applications are then addressed: polarization reversal and properties related to the reliability of ferroelectric memories, piezoelectric nonlinearity of ferroelectric films which is relevant to microsystems' applications, and permittivity and loss in ferroelectric films-important in all applications and essential in high frequency devices. In the context of properties we also discuss nanoscale probing of ferroelectrics. Finally, we comment on two important emerging topics: multiferroic materials and ferroelectric one-dimensional nanostructures. (c) 2006 American Institute of Physics.

/pdf/ferroelectric-thin-films-review-of-materials-properties-and-rc7umdkxk5.pdf

Ferroelectric thin films: Review of materials, properties, and applications

Sliding friction between the tip of a friction force microscope and NaCl(100) was studied to deduce the velocity dependence of friction forces on the atomic scale. A logarithmic dependence of the mean friction force is revealed at low velocities. The experimental data are interpreted in terms of a modified Tomlinson model which is based on reaction rate theory.

Velocity Dependence of Atomic Friction

We have studied friction and dissipation in single and bilayer graphene films grown epitaxially on SiC The friction on SiC is greatly reduced by a single layer of graphene and reduced by another factor of 2 on bilayer graphene The friction contrast between single and bilayer graphene arises from a dramatic difference in electron-phonon coupling, which we discovered by means of angle-resolved photoemission spectroscopy Bilayer graphene as a lubricant outperforms even graphite due to reduced adhesion

/pdf/friction-and-dissipation-in-epitaxial-graphene-films-50b4kenpuu.pdf

Friction and Dissipation in Epitaxial Graphene Films

Scanning Probe Microscopy

A transition from stick-slip to continuous sliding is observed for atomically modulated friction by means of a friction force microscope. When the stick-slip instabilities cease to exist, a new regime of ultralow friction is encountered. The transition is described in the framework of the Tomlinson model using a parameter eta which relates the strength of the lateral atomic surface potential and the stiffness of the contact under study. Experimentally, this parameter can be tuned by varying the normal load on the contact. We compare our results to a recently discussed concept called superlubricity.

Transition from stick-slip to continuous sliding in atomic friction: entering a new regime of ultralow friction.

The friction force on a nanometer-sized tip sliding on a surface is related to the thermally activated hopping of the contact atoms on an effective atomic interaction potential. A general analytical expression relates the height of this potential and the hopping attempt frequency to measurements of the velocity dependence of the friction force performed with an atomic force microscope. While the height of the potential is roughly proportional to the normal load, the attempt frequency falls in the range of mechanical eigenfrequencies of the probing tip in contact with the surface.

/pdf/interaction-potential-and-hopping-dynamics-governing-sliding-5ai572ywam.pdf

Roland Bennewitz

Papers

Velocity Dependence of Atomic Friction

Friction and Dissipation in Epitaxial Graphene Films

Scanning Probe Microscopy

Transition from stick-slip to continuous sliding in atomic friction: entering a new regime of ultralow friction.

Interaction potential and hopping dynamics governing sliding friction