Alex Travesset

General purpose molecular dynamics simulations fully implemented on graphics processing units

Graphics processing units (GPUs), originally developed for rendering real-time effects in computer games, now provide unprecedented computational power for scientific applications. In this paper, we develop a general purpose molecular dynamics code that runs entirely on a single GPU. It is shown that our GPU implementation provides a performance equivalent to that of fast 30 processor core distributed memory cluster. Our results show that GPUs already provide an inexpensive alternative to such clusters and discuss implications for the future.

Grain Boundary Scars and Spherical Crystallography

We describe experimental investigations of the structure of two-dimensional spherical crystals. The crystals, formed by beads self-assembled on water droplets in oil, serve as model systems for exploring very general theories about the minimum-energy configurations of particles with arbitrary repulsive interactions on curved surfaces. Above a critical system size we find that crystals develop distinctive high-angle grain boundaries, or scars, not found in planar crystals. The number of excess defects in a scar is shown to grow linearly with the dimensionless system size. The observed slope is expected to be universal, independent of the microscopic potential.

The statistical mechanics of membranes

Abstract The fluctuations of two-dimensional extended objects (membranes) is a rich and exciting field with many solid results and a wide range of open issues. We review the distinct universality classes of membranes, determined by the local order, and the associated phase diagrams. After a discussion of several physical examples of membranes we turn to the physics of crystalline (or polymerized) membranes in which the individual monomers are rigidly bound. We discuss the phase diagram with particular attention to the dependence on the degree of self-avoidance and anisotropy. In each case we review and discuss analytic, numerical and experimental predictions of critical exponents and other key observables. Particular emphasis is given to the results obtained from the renormalization group e-expansion. The resulting renormalization group flows and fixed points are illustrated graphically. The full technical details necessary to perform actual calculations are presented in the Appendices. We then turn to a discussion of the role of topological defects whose liberation leads to the hexatic and fluid universality classes. We finish with conclusions and a discussion of promising open directions for the future.

Interacting topological defects on frozen topographies

We propose and analyze an effective free energy describing the physics of disclination defects in particle arrays constrained to move on an arbitrary two-dimensional surface. At finite temperature the physics of interacting disclinations is mapped to a Laplacian sine-Gordon Hamiltonian suitable for numerical simulations. We discuss general features of the ground state and thereafter specialize to the spherical case. The ground state is analyzed as a function of the ratio of the defect core energy to the Youngs modulus. We argue that the core energy contribution becomes less and less important in the limit

Crystalline order on a sphere and the generalized Thomson problem

R\ensuremath{\gg}a,

Universal negative poisson ratio of self-avoiding fixed-connectivity membranes.

where R is the radius of the sphere and a is the particle spacing. For large core energies there are 12 disclinations forming an icosahedron. For intermediate core energies unusual finite-length grain boundaries are preferred. The complicated regime of small core energies, appropriate to the limit

Charge Inversion at Minute Electrolyte Concentrations

R/\stackrel{\ensuremath{\rightarrow}}{a}\ensuremath{\infty},

Nanoparticle Ordering via Functionalized Block Copolymers in Solution

is also addressed. Finally we discuss the application of our results to the classic Thomson problem of finding the ground state of electrons distributed on a two sphere.

Bjerrum pairing correlations at charged interfaces

We attack the generalized Thomson problem, i.e., determining the ground state energy and configuration of many particles interacting via an arbitrary repulsive pairwise potential on a sphere via a continuum mapping onto a universal long range interaction between angular disclination defects parametrized by the elastic (Young) modulus Y of the underlying lattice and the core energy E(core) of an isolated disclination. Predictions from the continuum theory for the ground state energy agree with numerical simulations of long range power law interactions of the form 1/r(gamma) (0<gamma<2) to four significant figures. The generality of our approach is illustrated by a study of grain boundary proliferation for tilted crystalline order and square lattices on the sphere.

O(N) models within the local potential approximation

We determine the Poisson ratio of self-avoiding fixed-connectivity membranes, modeled as impenetrable plaquettes, to be sigma = -0.37(6), in statistical agreement with the Poisson ratio of phantom fixed-connectivity membranes sigma = -0.32(4). Together with the equality of critical exponents, this result implies a unique universality class for fixed-connectivity membranes. Our findings thus establish that physical fixed-connectivity membranes provide a wide class of auxetic (negative Poisson ratio) materials with significant potential applications in materials science.