Computational Chemistry

research contacts: Don Noid, Bobby Sumpter

Through computational chemistry simulations, ORNL is providing an arsenal of tools to design, develop, and understand new molecular-based materials and their behavior...today's solutions for tomorrow's problems! These studies yield a fundamental understanding of materials which can be used to optimize properties or design new and more desirable materials.

Diamonoid sleeve

Diamonoid sleeve: diamonoid is a regular diamond with a crystal defect which allows it to form a stable curved lattice. An outer sleeve for a molecular bearing based upon diamond is shown in this conceptual design. The stability of this design was examined using molecular dynamics simulations.

2440-atom motor driven by multiple lasers on charged atoms

Laser motor: a 2440-atom molecular motor was designed using a combination of molecular dynamics and neural network simulations. Multiple lasers are used to rotationally drive a carbon nanotube that has charged atoms which yield a net dipole moment.

Friction and wear simulation on carbon nanotube bearing

Carbon nanotube bearing: computational simulations are used to investigate friction and wear at the nano-scale.

Graphite sheet warpage and bond breakage under high heat (10000 K)

Graphite Sheet: molecular dynamics simulations were used to investigate high-temperature behavior of graphite in order to examine how carbon nanotubes are formed in plasma. This sheet, heated to 10,000 Kelvin, exhibited extreme warping and breaking of atomic bonds.

Atomic fluids behavior in sub-micron cavities led to discovery of new turbulence type

Fluid flow: How do atomic fluids behave in sub-micron cavities? The results have led to the discovery of a new form of turbulence which may affect research in areas including ultra-sensitive sound detection and alternative fuel storage. This simulation shows helium fluid (green) being pushed through a nanotube (blue) by a buckyball (white).

Carbon nanotube crystals exhibit superior strength-to-weight ratios

Carbon nanotube crystal: bulk nanotubes and their mechanical properties were found to exhibit superior strength-to-weight ratios. This property is important to industries such as auto and aero manufacturing.

Solvent-formed, sub-micron polymer particles forced through a micron-sized orifice

Polymer droplet formation: molecular dynamics simulation of the formation of a polymer nano-droplet. Sub-micron polymer particles exhibit unique properties which make them extemely useful for applications as diverse as optical displays and industrial coatings. The nano-droplet is formed in a solvent and forced through a micron-sized orifice.

Electron orbits on polymer droplets are moving ORNL toward development of new materials

Electron orbits on a polymer droplet: These computations are paving the way for development of new materials for possible use in flat panel displays and new storage media. Stay tuned for new developments!