Grid-based dynamic electronic publication: A case study using combined experiment and simulation studies of crown ethers at the air/water interface.
Esther R Rousay, Hongchen Fu, Jamie M Robinson, Jeremy G Frey, Jonathan W Essex
School of Chemistry, University of Southampton,
Highfield, Southampton, SO17 1BJ, UK
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Aqueous Solution A solution involving water as the predominant solvent.

Centrosymmetric Having a symmetrical arrangement of radiating parts about a central point

Coherence Coherence is a property of waves that measures the ability of the waves to interfere with each other.

Coherent Pseudonym for Coherence

Collimated Beam Collimated light beams, are those in which the light rays are perfectly parallel.

Collimated Pseudonym for Collimated Beam

Dipole Pseudonym for Dipole / Dipole Moment

Dipole Moment Pseudonym for Dipole / Dipole Moment

Dielectric Medium Pseudonym for Dielectric Medium / Dielectric Material.

Dielectric Material Pseudonym for Dielectric Medium / Dielectric Material.

Electric Dipole Approximation The electric-dipole approximation states that when light propagates through matter it will therefore induce motion of the charged particles that constitute the material.

Electric Susceptibility The electric susceptibility χe is the constant of proportionality relating an applied electric field, to the induced dielectric polarisation.

Fresnel Equations The Fresnel Equations describe the behaviour of light beam when moving between two media of differing refractive indices.



Molecular dynamics The solution of classical equations of motion for particles to obtain time evolving trajectories of a system

MD Pseudonym for Molecular dynamics

Long range interactions Interactions which decay no faster then r-n , where n is the dimensionality of the system. These can be problematic in simulations if their range exceeds half the simulation cell length.

Particle Mesh Ewald This method of treating electrostatic interactions represents the charges in a simulation cell by using a grid of many points, each point carrying a charge based upon its position in the simulation cell. This grid is then replicated throughout the system. This means that bulk behaviour may be effectively modelled.

Periodic boundary conditions A single simulation cell is translated in all directions to give a three dimensional periodic array of cells.