Enhanced Thermochemical Heat Capacity of Liquids: Molecular to Macroscale Modeling

Landau-Placzek ratio for heat density dynamics and its application to heat capacity of liquids.

Exact relation for contributions to heat capacity of liquids is obtained from hydrodynamic theory. It is shown from analysis of the long-wavelength limit of heat density autocorrelation functions that the heat capacity of simple liquids is represented as a sum of two contributions due to "phonon-like" collective excitations and heat relaxation. The ratio of both contributions being the analogy ...

Multiscale modeling of liquids with molecular specificity.

The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which addresses this problem by keeping the full molecular nature of the system where it is of interest and coarse graining it elsewhere. This is made possible by coupling molecular dynamics with a me...

Thermochemical hydrogen generation: heat requirements and costs.

We are pleased that Dagan et al. have found an earlier reference (1) than Reiss (2), whom we cited (3), on the production of alternating single impulses in a network of model neurons. The general properties of reciprocally inhibitory neuronal networks are discussed by Sherrington (4), who in turn cites a number of 19th-century examples of similar alternating behaviors, both experimental and the...

On the heat capacity of adsorbed phases using molecular simulation.

The heat capacities of argon, ammonia, and methanol on carbon black at 87.3, 240, and 300 K, respectively, have been investigated. The carbon black surface has been modeled with and without carbonyl groups. Part of this investigation is a decomposition of the heat capacity into its contributions from the different interaction potentials of an adsorption system. All systems show a spectrum of he...

Automated Upscaling of River Networks for Macroscale Hydrological Modeling