48 resultados para SAMPLING
Resumo:
The measurement of high speed laser beam parameters during processing is a topic that has seen growing attention over the last few years as quality assurance places greater demand on the monitoring of the manufacturing process. The targets for any monitoring system is to be non-intrusive, low cost, simple to operate, high speed and capable of operation in process. A new ISO compliant system is presented based on the integration of an imaging plate and camera located behind a proprietary mirror sampling device. The general layout of the device is presented along with the thermal and optical performance of the sampling optic. Diagnostic performance of the system is compared with industry standard devices, demonstrating the high quality high speed data which has been generated using this system.
Resumo:
We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling (AIP Conf. Proc. 2004, 395; J. Bayesian Anal. 2006, 1, 833) and allows us to explore the entire potential energy surface (PES) efficiently in an unbiased way. The algorithm has two parameters which directly control the trade-off between the resolution with which the space is explored and the computational cost. We demonstrate the use of nested sampling on Lennard-Jones (LJ) clusters. Nested sampling provides a straightforward approximation for the partition function; thus, evaluating expectation values of arbitrary smooth operators at arbitrary temperatures becomes a simple postprocessing step. Access to absolute free energies allows us to determine the temperature-density phase diagram for LJ cluster stability. Even for relatively small clusters, the efficiency gain over parallel tempering in calculating the heat capacity is an order of magnitude or more. Furthermore, by analyzing the topology of the resulting samples, we are able to visualize the PES in a new and illuminating way. We identify a discretely valued order parameter with basins and suprabasins of the PES, allowing a straightforward and unambiguous definition of macroscopic states of an atomistic system and the evaluation of the associated free energies.