In the order (c 11, c12, c13, c22, c23, c33, c44, c55, c66 ) the 1 bar intercepts (gigapascal units) are (320.5, 68.1, 71.6, 196.5, 76.8, 233.5, 64.0, 77.0, 78.7). The first derivatives are (6.54, 3.86, 3.57, 5.38, 3.37, 5.51, 1.67, 1.81, 1.93
A method is developed for the direct simulation of continuous wave electron paramagentic resonance (CW-EPR) line shapes from molecular trajectories. The method is applied to the cases of an axially symmetric nitroxide spin label undergoing two different types of motion (i) two-site jumping motion and (ii) isotropic rotational Brownian motion. Probabilistic models are developed that generate trajectories stable for large numbers of evolution time steps. Spectra at both 10 (X band) and 35 (Q band) GHz of satisfactory quality are generated from 40 trajectories of 214 steps sampled at 0.05 ns intervals. The resulting calculations illustrate that this method can be used as a basis of CW-EPR spectral simulation for systems undergoing arbitrarily complex dynamics using trajectories generated by classical Brownian dynamics.
The adaptability of laser-induced phonon spectroscopy to the determination of acoustic velocity and the equation of state in the diamond-anvil high-pressure cell is demonstrated. The technique provides a robust method for measurements at high pressure in both solids and liquids so that important problems in high-pressure elasticity and the earth sciences are now tractable. The velocity of sound and the density of methanol at 25 degrees C have been measured up to a pressure of 6.8 gigapascals. These results imply a higher density (by approximately 5 percent) for liquid methanol above 2.5 gigapascals than that given in existing compilations. The adiabatic bulk modulus increases by a factor of 50 at a maximum compression of 1.8. The thermodynamic Grüneisen parameters of methanol and ethanol both increase with increasing pressure, in contrast to the behavior of most solids.
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