Efficient sampling of atomic configurational spaces.

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.

Gas properties as a limit to gas turbine performance

Although increasing the turbine inlet temperature has traditionally proved the surest way to increase cycle efficiency, recent work suggests that the performance of future gas turbines may be limited by increased cooling flows and losses. Another limiting scenario concerns the effect on cycle performance of real gas properties at high temperatures. Cycle calculations of uncooled gas turbines show that when gas properties are modelled accurately, the variation of cycle efficiency with turbine inlet temperature at constant pressure ratio exhibits a maximum at temperatures well below the stoichiometric limit. Furthermore, the temperature at the maximum decreases with increasing compressor and turbine polytropic efficiency. This behaviour is examined in the context of a two-component model of the working fluid. The dominant influences come from the change of composition of the combustion products with varying air/fuel ratio (particularly the contribution from the water vapour) together with the temperature variation of the specific heat capacity of air. There are implications for future industrial development programmes, particularly in the context of advanced mixed gas-steam cycles.

Channels that heat up

This paper considers an additive noise channel where the time-κ noise variance is a weighted sum of the squared magnitudes of the previous channel inputs plus a constant. This channel model accounts for the dependence of the intrinsic thermal noise on the data due to the heat dissipation associated with the transmission of data in electronic circuits: the data determine the transmitted signal, which in turn heats up the circuit and thus influences the power of the thermal noise. The capacity of this channel (both with and without feedback) is studied at low transmit powers and at high transmit powers. At low transmit powers, the slope of the capacity-versus-power curve at zero is computed and it is shown that the heating-up effect is beneficial. At high transmit powers, conditions are determined under which the capacity is bounded, i.e., under which the capacity does not grow to infinity as the allowed average power tends to infinity. © 2009 IEEE.