21 research outputs found
Stimuli Thresholds for Isomerization-Induced Molecular Motions in Azobenzene-Containing Materials.
Get PDFWe use large-scale molecular dynamics simulations of the isomerizations of azobenzene molecules diluted inside a simple molecular material to investigate the effect of a modification of the cis isomer shape on the induced diffusion mechanism. To this end we simulate incomplete isomerizations, modifying the amplitude of the trans-to-cis isomerization. We find thresholds in the evolution of the host molecules mobility with the isomerization amplitude, a result predicted by the cage-breaking mechanism hypothesis (Teboul, V.; Saiddine, M.; Nunzi, J. M.; Accary, J. B. J. Chem. Phys. 2011, 134, 114517) and by the gradient pressure mechanism theory (Barrett, C. J.; Rochon, P. L.; Natansohn, A. L. J. Chem. Phys. 1998, 109, 1505–1516.). Above the threshold the diffusion then increases linearly with the variation of the chromophore size induced by the isomerization
Wildfire behavior study in a Mediterranean pine stand using a physically based model
No full textInternational audienceno abstrac
Towards a Numerical Benchmark for 3D Low Mach Number Mixed Flows in a Rectangular Channel Heated from Below
No full textAbstract: In the literature, only few references have dealt with mixed-convection flows in the low Mach number approximation. For this reason, in the present study we propose to extend the standard 3D benchmark for mixed convection in a rectangular channel heated from below (Medale and Nicolas, 2005) to the case of large temperature variations (for which the Boussinesq approximation is no longer valid). The Navier-Stokes equations, obtained under the assumption of a low Mach number flow, are solved using a finite volume method. The results, corresponding to the steady-state case of the benchmark, lead to the idea of launching a call for contribution (whose outlines still need to be defined) in order to set up a reference solution essential for the validation of future numerical codes
Use of pycnometry for measuring the mutual solubility limits of two substances in the solid state
No full textTurbulent Rayleigh–Bénard convection in a near-critical fluid by three-dimensional direct numerical simulation
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