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Full-Text Articles in Physical Sciences and Mathematics
Collective Librations Of Water Molecules In The Crystal Lattice Of Rubidium Bromide: Experiment And Simulation, L M. Lepodise, J Horvat, Roger A. Lewis
Collective Librations Of Water Molecules In The Crystal Lattice Of Rubidium Bromide: Experiment And Simulation, L M. Lepodise, J Horvat, Roger A. Lewis
Australian Institute for Innovative Materials - Papers
Terahertz spectroscopy of RbBr reveals four prominent absorption lines at room temperature and a further 15 lines at 10 K. Via density-functional-theory (DFT) numerical modelling using the PBE0 hybrid GGA functional, all the absorptions are identified as correlated librations of water molecules in the RbBr lattice. Each libration mode is a combination of rocking, wagging and twisting motions of the water molecules. The number of libration lines and numerical modelling show that the C2v symmetry of water in RbBr is broken. Our modelling shows that the distribution of libration amplitudes and phases for different water molecules in the RbBr unit …
Parameters Controlling Emission Of Terahertz Frequency Electromagnetic Radiation From Inas And Gaas: An Ensemble Monte Carlo Simulation Study, David Laurence Cortie, Roger A. Lewis
Parameters Controlling Emission Of Terahertz Frequency Electromagnetic Radiation From Inas And Gaas: An Ensemble Monte Carlo Simulation Study, David Laurence Cortie, Roger A. Lewis
Australian Institute for Innovative Materials - Papers
The generation, manipulation and detection of terahertz-frequency electromagnetic radiation are topics of great current theoretical and experimental interest. In particular, the coherent generation and detection of ultrashort pulses of terahertz radiation has opened up the field of terahertz time-domain spectroscopy, which permits the simultaneous measurement of amplitude and phase of the terahertz electric field. In this paper, the emission of terahertz radiation from bare semiconductor surfaces following photoexcitation by ultrashort pulses of near-infrared radiation is studied using ensemble Monte Carlo simulations. The simulation allows us to examine separately distinct scattering mechanisms and to vary the materials parameters of bandgap, absorption …
A Simulation Study Of The Kinetics Of Passage Of Co2 And N2 Through The Liquid/Vapor Interface Of Water, T Somasundaram, Marc In Het Panhuis, R M. Lynden-Bell, C H. Patterson
A Simulation Study Of The Kinetics Of Passage Of Co2 And N2 Through The Liquid/Vapor Interface Of Water, T Somasundaram, Marc In Het Panhuis, R M. Lynden-Bell, C H. Patterson
Australian Institute for Innovative Materials - Papers
The rate of passage of molecules of carbon dioxide and nitrogen through the vapor–liquid interface of water at 300 K is studied by simulation. Previous work has established the form of the free energy profile which has a minimum when the solute molecule is on the surface and a barrier between this state and solution in the bulk liquid. In one set of simulations, trajectories were initiated in the gas phase. From these, the average lifetime of molecules in the surface is determined to be considerably longer than the inverse of the energy relaxation rate, so that the sticking coefficient …