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During X-ray exposure of a molecular solution, photons scattered from the same molecule are correlated. If molecular motion is insignificant during exposure, then differences in momentum transfer between correlated photons are direct measurements of the molecular structure. In conventional small- and wide-angle solution scattering, photon correlations are ignored. This report presents advances in a new biomolecular structural analysis technique, correlated X-ray scattering (CXS), which uses angular intensity correlations to recover hidden structural details from molecules in solution. Due to its intense rapid pulses, an X-ray free electron laser (XFEL) is an excellent tool for CXS experiments. A protocol is outlined for analysis of a CXS data set comprising a total of half a million X-ray exposures of solutions of small gold nanoparticles recorded at the Spring-8 Ångström Compact XFEL facility (SACLA). From the scattered intensities and their correlations, two populations of nanoparticle domains within the solution are distinguished: small twinned, and large probably non-twinned domains. It is shown analytically how, in a solution measurement, twinning information is only accessible via intensity correlations, demonstrating how CXS reveals atomic-level information from a disordered solution of like molecules.
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The self-heating model assumes that the heat transport within the device follows Energy Balance model which may not be accurate. To properly study heat transport within the device, a state of the art Monte Carlo device simulator is necessary. In this regard, the Phonon Monte Carlo(PMC) simulator is developed. Phonons are treated as quasi particles that carry heat energy. Like electrons, phonons obey a corresponding Boltzmann Transport Equation(BTE) which can be used to study their transport. The direct solution of the BTE for phonons is possible, but it is difficult to incorporate all scattering mechanisms. In the Monte Carlo based solution method, it is easier to incorporate different relevant scattering mechanisms. Although the Monte Carlo method is computationally intensive, it provides good insight into the physical nature of the transport problem. Hence Monte Carlo based techniques are used in the present work for studying phonon transport. Monte Carlo simulations require calculating the scattering rates for different scattering processes. In the present work, scattering rates for three phonon interactions are calculated from different approaches presented in the literature. Optical phonons are also included in the transport problem. Finally, the temperature dependence of thermal conductivity for silicon is calculated in the range from 100K to 900K and is compared to available experimental data.