Results 241 to 250 of about 326,428 (296)

Accumulation Function for the Ideal Air-Standard Brayton Cycle Based on Serrin's Thermodynamics. [PDF]

Entropy (Basel)
Sanchez-Sanchez VAJ, Quinto Diez P.
europepmc   +1 more source

Investigation and proposal of a novel solar-powered trigeneration system for more environmentally friendly heating, cooling, and power generation. [PDF]

Sci Rep
Alsharif AMA, Khaliq A, Hussein E, Refaey HA.   +3 more
europepmc   +1 more source

Density- and Temperature-Dependent Potentials: Redefinition of the Local Density to Improve the Simulation of Liquids within Generalized Dissipative Particle Dynamics. [PDF]

J Chem Theory Comput
Colella G, Larentzos JP, Bresme F, Bonet Avalos J.   +3 more
europepmc   +1 more source

Study of half-metallic ferromagnet RhHfVGa for spintronic and thermoelectric applications. [PDF]

Sci Rep
Zineb H, Fatima B, Fatiha B, Mohamed M, Sillanpää M, Al-Farraj S, Gupta DC.   +6 more
europepmc   +1 more source

Thermo-Flux: generation and analysis of comprehensive thermodynamic-stoichiometric metabolic network models

Smith EN, Fargier N, Losa J, Heinemann M.   +3 more
europepmc   +1 more source

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The calculation of thermodynamic properties of molecules

Chemical Society Reviews, 2010
Thermodynamic data are key in the understanding and design of chemical processes. Next to the experimental evaluation of such data, computational methods are valuable and sometimes indispensable tools in obtaining heats of formation and Gibbs free energies.
V. Van Speybroeck, R. Gani, R.J. Meier
openaire   +2 more sources

Perturbation calculation of thermodynamic density of states

Physical Review E, 2011
The density of states g (ε) is frequently used to calculate the temperature-dependent properties of a thermodynamic system. Here a derivation is given for calculating the warped density of states g*(ε) resulting from the addition of a perturbation. The method is validated for a classical Heisenberg model of bcc Fe and the errors in the free energy are ...
G, Brown, T C, Schulthess, D M, Nicholson, M, Eisenbach, G M, Stocks   +4 more
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Modified calculations of hydrocarbon thermodynamic properties

Journal of Computational Chemistry, 2006
AbstractA test set of 65 hydrocarbons was examined to elucidate theoretically their thermodynamic properties by performing the density‐functional theory (DFT) and ab initio calculations. All the calculated data were modified using a three‐parameter calibration equation and the least‐squares approach, to determine accurately enthalpies of formation (ΔHf)
Min Hsien Liu, Cheng Chen
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Thermodynamic Calculation of the Lithium—Nitrogen System.

ChemInform, 2003
Thermodynamic properties and phase diagram data for the Li-N system are calculated by employing the CALPHAD (CALculation of PHAse Diagrams) method. This modeling is focussed on the liquidus curve and the Li-Li3N system is described in terms of a simple eutectic phase diagram. The eutectic reaction occurs at 0.052 mol.% N and 180.3degreesC.
W.J. Wang, W.X. Yuan, Y.T. Song, X.L. Chen   +3 more
openaire   +1 more source