Thermodynamic optimisation

Thermodynamic optimisation is probably the largest single area of reported work m die jotmial CALPHAD. It invariably concerns binary and ternary systems and can... 

A concept for a CHP unit with an electrical power output of about 1 MW was set-up. It is thermodynamically optimised taking into account the experiences from the... 

The molecular modelisation has also a large potential in process development and has to be coupled with more classical approach. For process integration, the thermodynamic optimisation is very useful mainly for developing new processes (pinch technology). 

The standard entropy of a-SnSe was evaluated to be 86.93 J-K" -mol , corresponding to Af5° (SnSe, a, 298.15 K) = - 6.3 J-K -mor, in the thermodynamic optimisation and assessment of the Sn-Se system in [96FEU/MAJ]. The value originates mainly from the modelling and assumptions made about the liquid phase in the system and the recalculation to 298.15 K by the use of enthalpies of phase transformations and heat capacities. The only experimental determination of the entropy at low temperatures was made by Melekh, Stepanova, Fomina, and Semenkovich [71MEL/STE] who performed emf measurements on the galvanic cells... 

Scott AD, Phillips C, Alex A et al (2009) Thermodynamic optimisation in drug discovery a case study using carbonic anhydrase inhibitors. ChemMedChem 4 1985-1989... 

Let us consider the simplest surface that shows ion-specific adsorption, namely the water-air interface. In a by now classical series of papers, Jungwirth and co-workers have shown that iodide ions do adsorb at the air-water interface, in strong contrast with the traditional view. Those simulations were performed with polarisable force fields, while the non-polarisable force fields employed at that time did not show adsorption of iodide. It was concluded that the polarisability plays a dominant role in the adsorption mechanism. Let us reconsider that problem using our novel thermodynamically optimised force fields discussed in the earlier section. We show results for the potential of mean force of a single ion at an air-water interface, calculated using umbrella sampling and the WHAM method. ... 

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